maomlab/Molecule3D · Datasets at Hugging Face

index int64 0 3.9M	SMILES stringlengths 1 144	sdf stringlengths 141 4.31k	cid int64 0 75.3M	dipole x float64 -26.56 36.9	dipole y float64 -30.02 34.3	dipole z float64 -38.84 24.5	homo float64 -137.32 16.7	lumo float64 -57.29 38.7	Y float64 0.31 116	scf energy float64 -369,036.7 -31.99
6,910	CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C	RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 1.5047 -0.6733 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 0.7519 0.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8525 0.8526 -0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6990 2.2845 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 3.2985 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 2.9427 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 1.5029 1.5825 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0640 0.7492 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -0.0432 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 0.6026 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 0.0143 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4581 0.2712 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 -0.5961 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 -2.0748 -2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9016 -0.1229 -1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 1.5415 2.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 3.9321 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 5.2451 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 5.6032 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 4.6246 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 6.2225 2.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 10 1 0 3 2 1 0 3 4 1 1 4 5 1 0 5 6 2 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 1 9 8 1 0 10 9 1 0 11 12 1 0 11 10 1 0 13 15 1 0 13 12 2 0 14 13 1 0 18 17 2 0 18 21 1 0 19 18 1 0 20 5 1 0 20 19 2 0 M END	9,669	-0.069588	-2.078674	0.621322	-5.276288	0.193201	5.469488	-23,680.185371
6,912	COC(=O)C(C(F)(F)F)C(F)(F)F	RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.3252 -2.4950 -3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -1.5337 -2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -1.5315 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 -2.2537 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -0.4717 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -1.1344 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -2.0886 0.3728 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 -1.7087 -0.7063 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -0.2350 0.7010 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 0.6004 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 0.1275 -2.6971 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.1013 -3.0786 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 1.6175 -1.3057 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 5 1 0 4 3 2 0 5 6 1 0 6 7 1 0 6 9 1 0 8 6 1 0 10 5 1 0 10 13 1 0 11 10 1 0 12 10 1 0 M END	9,673	-3.322037	-0.274204	-0.127662	-8.196069	-0.612256	7.583813	-25,645.275078
6,913	CCOC(F)=C(C(F)(F)F)C(F)(F)F	RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 3.9531 -1.8193 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -0.9732 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 -0.6593 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 0.0994 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 0.4826 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.3190 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 0.6683 2.6881 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4657 2.4735 1.5828 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0402 1.6538 2.9983 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2909 0.0363 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5362 0.5116 0.0455 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 -1.3112 -0.2211 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 0.4643 -1.3596 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 0.4528 1.8183 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 6 9 1 0 8 6 1 0 10 11 1 0 10 5 1 0 12 10 1 0 13 10 1 0 M END	9,674	-4.787326	-1.785296	-1.003244	-7.257276	-0.47892	6.778356	-27,367.42654
6,916	NC(=O)c1[nH]cnc1N	RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0536 0.0099 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 1.1347 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 0.7453 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -0.6345 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.0742 -0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -1.5979 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -2.8015 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 -1.0529 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6643 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 9 1 0 4 6 1 0 4 3 2 0 5 1 1 0 5 4 1 0 6 8 1 0 7 6 2 0 M END	9,679	0.327187	1.380205	0.030881	-5.812352	-0.443546	5.368806	-12,252.876282
6,917	CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1	RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 8.2127 -3.8548 4.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 -3.2751 3.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2933 -2.2299 2.3493 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6093 -1.6213 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 -2.6592 1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -2.7842 1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 -2.4522 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -1.7114 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 -3.0209 -0.4519 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9457 -1.9492 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5495 -2.4665 -2.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4176 -3.5584 -3.3149 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7483 -4.2802 -4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -5.4866 -4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -6.2168 -6.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5590 -7.3055 -5.8298 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 -7.2666 -4.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7735 -8.0827 -3.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9253 -7.7194 -2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3012 -6.5854 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4762 -5.7693 -2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3266 -6.1383 -3.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 -4.5415 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 -4.2962 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0149 -8.2619 -6.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 -1.3745 -3.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 7 8 2 0 9 7 1 1 10 9 1 0 11 10 1 0 12 11 1 0 12 23 1 0 12 13 1 6 14 13 1 0 14 22 1 0 15 16 1 0 15 14 2 0 16 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 23 1 0 21 20 2 0 22 21 1 0 23 24 2 0 24 9 1 0 25 16 1 0 26 11 1 0 M END	9,681	3.854417	-1.027186	-4.119434	-5.110298	-0.712938	4.39736	-30,781.254128
6,921	O=C1C=CC(=O)C(c2ccccc2)=C1	RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4368 -0.0699 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -1.0631 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -1.0050 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 0.0641 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 1.0555 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 0.9895 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 0.1866 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 1.3846 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 1.5532 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 2.6591 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 0.3307 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 -0.8722 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -1.0441 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -2.1625 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 7 4 1 0 9 10 2 0 9 8 1 0 11 9 1 0 12 11 2 0 12 13 1 0 13 7 1 0 14 13 2 0 M END	9,688	-1.149787	-0.514355	0.240512	-6.742981	-3.423192	3.319789	-16,667.231364
6,924	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O	RDKit 3D 25 25 0 0 1 0 0 0 0 0999 V2000 2.7145 -5.0366 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -4.8422 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -3.5473 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 -2.2585 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 -0.9568 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -0.4453 -1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3423 -1.3873 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6673 -1.2426 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -2.1653 -2.3861 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4873 -2.9573 -1.2813 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2708 -4.0086 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4295 -4.2806 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6539 -5.1480 -4.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 -3.2629 -3.3742 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9292 -2.7716 -4.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 -3.7928 -5.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -3.6133 -6.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -4.6069 -7.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -4.1667 -8.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -2.8862 -8.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -2.5244 -10.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -3.1858 -11.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.3559 -10.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3773 -2.1699 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 -0.2056 -2.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 8 2 0 7 6 1 0 9 8 1 1 9 10 1 0 10 24 1 6 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 14 9 1 0 14 15 1 6 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 6 25 1 6 M END	9,691	-2.433677	3.524852	7.573698	-6.528011	-0.642189	5.885823	-31,496.336196
6,925	NCCC(=O)c1ccccc1N	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2474 -1.9767 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -1.3179 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 0.0610 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 0.8510 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.1895 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.2203 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 0.9583 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 2.1901 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 0.2152 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 1.1482 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 0.3511 -1.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 2.2089 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 12 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 9 7 1 0 10 9 1 0 11 10 1 0 M END	9,692	-1.14961	-0.224502	-0.454168	-5.474931	-1.240839	4.234092	-14,555.656987
6,929	CCN(CC)C(=O)CF	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.3661 1.0442 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -0.3341 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -0.3539 1.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -0.4427 2.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 -1.8804 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -0.2739 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -0.2263 2.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 -0.1918 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 -1.2449 -0.3580 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 8 6 1 0 9 8 1 0 M END	9,699	-2.222895	0.947615	-1.952272	-6.538896	0.223133	6.762029	-12,671.867548
6,930	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 4.0178 -1.5346 2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -0.7490 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 0.3775 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 1.0969 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 0.7110 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 1.3518 -2.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -0.4506 -0.8245 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -1.2413 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 -2.2388 0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 2.3288 -0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5419 3.6256 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 4.6219 0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6562 3.7564 1.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3974 2.3872 0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 3.8514 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 5.1682 2.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2148 5.4646 4.5225 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 4.3239 5.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0743 6.8279 4.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 6.0393 5.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 5.0427 -0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 2 0 8 2 1 0 10 11 1 0 10 4 1 1 10 14 1 0 11 12 1 0 12 13 1 0 13 15 1 1 14 13 1 0 15 16 1 0 16 17 1 0 17 20 1 0 17 18 2 0 19 17 1 0 12 21 1 6 M END	9,700	0.590452	5.772844	-0.824964	-6.33481	-0.900697	5.434114	-39,261.673315
6,931	CN[C@@H](C)[C@H](O)c1ccc(O)cc1	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.8468 -0.2066 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 0.3027 -0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7423 -0.1048 0.9216 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1682 0.3175 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 -0.5978 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3834 -0.2189 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 1.1046 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8938 2.0394 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 1.6424 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 1.5439 2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 0.3739 1.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -0.0703 -1.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -1.4957 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 3 11 1 1 4 5 2 0 5 6 1 0 7 6 2 0 7 10 1 0 8 7 1 0 9 4 1 0 9 8 2 0 12 2 1 0 13 12 1 0 M END	9,701	2.25285	-0.499651	0.664974	-5.621872	-0.318373	5.303499	-16,197.949013
6,934	Fc1ccccc1F	RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6266 -1.2423 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.0732 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 1.1758 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.2391 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 0.0708 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -1.1724 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 0.1682 0.0028 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 2.4273 -0.0067 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 4 1 0 M END	9,706	-1.907395	-1.243718	0.002177	-6.704885	-0.361911	6.342974	-11,720.179097
6,935	Oc1ccccc1F	RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6252 -1.2291 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -0.0654 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 1.1843 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 1.2307 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.0792 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -1.1630 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 0.1598 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 2.4246 -0.0858 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 M END	9,707	-0.770759	0.183854	0.023498	-6.122562	-0.100682	6.02188	-11,066.805356
6,936	Nc1ccc(F)c(Cl)c1	RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4004 -0.0795 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.1588 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 1.2308 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 0.0603 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -1.1823 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -1.2687 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -2.5144 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 0.1604 -0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 2.4322 -0.0295 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 4 1 0 9 3 1 0 M END	9,708	-2.959078	-2.42961	-1.124159	-5.719833	-0.448988	5.270845	-23,032.430944
6,937	Nc1ccc(F)cc1F	RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3872 -0.0700 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 1.1701 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.2694 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 0.0654 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -1.1814 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -1.2278 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.4334 -0.0076 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 0.1491 -0.0317 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 2.4896 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 9 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 4 1 0 M END	9,709	-0.025556	2.203844	-1.161166	-5.586497	-0.195922	5.390575	-13,226.524867
6,938	CC(C)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 4.8173 1.7868 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 1.4100 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 1.5086 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -0.3254 -1.1637 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -0.2714 -2.4698 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9336 -1.5909 -3.2569 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8887 -1.5486 -4.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0320 -0.2757 -5.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1510 1.0127 -4.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1282 0.8421 -3.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 1.5793 -3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 2.7561 -3.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.1783 -6.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -1.5548 -3.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -1.8138 -3.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 1 6 5 1 0 7 14 1 1 7 6 1 0 8 7 1 0 8 9 1 0 9 11 1 1 9 10 1 0 10 5 1 0 11 12 1 0 8 13 1 6 6 15 1 6 M END	9,711	-0.1544	-1.77954	2.225432	-6.528011	0.57416	7.102171	-30,695.813329
6,940	Fc1nc(F)nc(C(F)(F)F)n1	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6115 1.1376 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 1.1928 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 -0.0093 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 -1.1862 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.0776 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.0349 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -2.2088 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -0.0331 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 2.4592 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.5091 -0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 2.5240 -1.0848 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 2.5299 1.0936 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 2 0 5 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 8 3 1 0 9 12 1 0 10 9 1 0 11 9 1 0 M END	9,713	0.37294	-0.457291	-0.001793	-8.998805	-2.6776	6.321205	-22,201.179362
6,942	FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)F)n1	RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6204 1.1255 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 1.2039 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 0.0200 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -1.1730 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -1.1099 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.0057 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -2.4218 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -3.4809 0.0087 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -2.4756 1.1007 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -2.4793 -1.0777 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -0.0077 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 1.2242 -0.0027 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -0.6647 1.0777 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -0.6543 -1.1009 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 2.4310 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 3.4971 0.0012 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 2.4804 -1.0931 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 2.4798 1.0852 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 9 1 0 8 7 1 0 10 7 1 0 11 12 1 0 11 3 1 0 11 13 1 0 14 11 1 0 15 1 1 0 15 16 1 0 15 18 1 0 17 15 1 0 M END	9,715	0.162837	0.095788	0.003703	-8.944382	-3.189174	5.755208	-35,142.07771
6,943	F[As](F)c1ccccc1	RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3460 -0.1167 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 1.1442 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 1.2630 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 0.1218 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.1425 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -1.2586 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 0.3460 -0.3218 As 0 0 0 0 0 3 0 0 0 0 0 0 3.7637 0.1887 1.3826 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 -1.3294 -0.7404 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 9 7 1 0 M END	9,716	-2.605945	1.279285	-0.990179	-7.208296	-1.357848	5.850448	-72,572.751586
6,944	[N][N]c1ccccc1	RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.3577 -0.0738 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.1863 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.2864 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.0789 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -1.2026 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.2572 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.1559 -0.1187 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8546 0.2186 -0.1600 N 0 0 0 0 0 1 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 M RAD 2 7 2 8 3 M END	9,718	0.219981	0.012022	-0.007878	-12.473699	-8.057291	4.416408	-9,274.92488
6,945	O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1	RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6365 2.6553 -3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.2502 -4.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 1.0277 -5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 0.2194 -4.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 0.6234 -3.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 1.8517 -2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 2.3405 -1.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 1.7369 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 0.6549 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 2.5032 0.7489 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 2.1981 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 1.0285 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 0.7874 3.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 1.7208 4.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 2.8851 4.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 3.1223 2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 1.4834 5.9145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4588 -0.4937 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3995 -1.2339 2.3411 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 -1.2623 4.4740 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 -0.2477 3.7147 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 0.5049 -6.8977 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 18 1 0 13 14 2 0 14 17 1 0 15 14 1 0 16 15 2 0 18 21 1 0 18 20 1 0 19 18 1 0 22 3 1 0 M END	9,719	3.358944	5.984581	0.048242	-6.081745	-1.102061	4.979683	-52,887.611861
6,946	O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1	RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 0.9733 1.0849 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 1.6360 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 1.2832 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 0.4127 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -0.1395 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 0.1949 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -1.0547 -0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -1.3260 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -2.5054 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -2.8194 -2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 -1.9562 -3.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -0.7784 -3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -0.4603 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -2.2872 -4.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -3.3238 -4.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -1.5124 -5.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 1.8092 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 3.0362 2.6102 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 1.8965 3.3508 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 1.0026 3.3230 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 17 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 15 1 0 14 11 1 0 16 14 2 0 17 20 1 0 17 19 1 0 18 17 1 0 M CHG 2 14 1 15 -1 M END	9,720	3.037819	0.293902	2.879033	-6.106235	-2.244939	3.861296	-28,849.360629
6,947	O=C(CF)Sc1ccccc1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9607 0.0104 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 1.2070 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 1.1860 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -0.0395 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.2413 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 -1.2102 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -0.0326 0.7580 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -0.9215 2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -1.4981 2.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.8288 3.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -1.7671 4.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END	9,721	-0.178586	1.675363	-1.700196	-6.699443	-0.878928	5.820515	-24,008.669169
6,948	O=C(Nc1ccccc1)OCC(F)(F)F	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7951 -0.4757 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.6890 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -1.7463 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -0.5598 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 0.6627 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 0.7017 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -0.5186 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.5554 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -2.7330 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 -1.0410 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -1.9600 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -1.7271 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 -0.4881 -2.0070 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -2.6132 -2.1255 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -1.8827 -2.7827 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 10 1 0 8 7 1 0 9 8 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 12 1 0 M END	9,722	-0.417637	1.832581	1.688844	-6.163379	-0.269393	5.893986	-23,198.408831
6,950	O=C(CF)Nc1ccc([N+](=O)[O-])cc1	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0822 0.3332 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.5192 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 1.4624 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 0.2443 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.9460 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -0.9066 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -2.0617 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -3.3757 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -3.7977 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -4.3592 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -3.7072 -0.6416 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 2.7116 0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 3.7699 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 2.6319 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 12 1 0 5 4 1 0 6 5 2 0 7 8 1 0 7 6 1 0 8 9 2 0 10 8 1 0 11 10 1 0 12 14 1 0 13 12 2 0 M CHG 2 12 1 14 -1 M END	9,726	-4.368975	-3.917352	-0.784404	-6.90625	-2.400044	4.506205	-20,245.127095
6,951	CNCCc1ccc(O)cc1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9885 -0.1629 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 0.0442 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 1.0516 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 1.2197 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 2.2959 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 3.6253 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 4.6308 -2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 4.3175 -3.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 2.9957 -4.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.0059 -3.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 5.2554 -4.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 2 0 5 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 8 1 0 M END	9,727	-0.314501	0.396572	0.268085	-5.78514	0.035375	5.820515	-13,081.741691
6,956	Oc1ccc(F)cc1	RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7687 1.1680 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 1.2450 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.0705 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.1771 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -1.2507 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -0.0806 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 -0.0905 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 0.1469 0.0413 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 M END	9,732	-1.341011	-1.429865	-0.04161	-5.945688	-0.307489	5.638199	-11,066.772444
6,957	CC(C)CNC(=O)CF	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9843 1.1063 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 0.7468 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 2.0038 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -0.2130 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 0.3295 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -0.0937 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.9551 2.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 0.5940 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 1.5420 0.8896 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 2 0 9 8 1 0 M END	9,733	-0.273614	1.367205	-1.738603	-6.840942	0.696611	7.537554	-12,672.191008
6,958	O=C(O)CCCCCF	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4722 0.0109 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -0.9204 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -1.2880 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.1288 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.9247 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.3582 -1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 0.3774 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 1.2468 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 0.5676 2.4840 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 1 1 0 7 8 1 0 8 9 1 0 M END	9,736	0.368527	-3.110231	-0.022287	-7.447756	0.220412	7.668168	-13,212.639279
6,960	CC(C)NP(=O)(F)NC(C)C	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.6862 -1.7787 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -1.6799 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 -1.3000 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -0.7427 2.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -0.9240 1.6617 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -2.3231 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -0.1736 0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 1.2720 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 2.0635 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 1.8511 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 0.0331 2.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 11 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 10 1 0 8 7 1 0 8 9 1 0 M END	9,738	-2.511542	3.564073	-1.210996	-6.666789	1.488463	8.155252	-23,518.411475
6,962	N#CCC(=O)O	RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1268 0.0046 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -1.2652 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -2.2982 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 0.1830 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 1.1916 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.8214 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 3 0 4 6 1 0 5 4 2 0 M END	9,740	-1.536936	0.294887	-0.881888	-8.128041	-0.497968	7.630072	-8,743.167568
6,964	Nc1cccc(F)c1	RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7557 1.1610 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 1.2479 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 0.0800 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -1.1691 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -1.2145 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -0.0749 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -2.4276 -0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 0.1577 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 M END	9,742	1.994998	1.311485	-1.1204	-5.61643	0.127894	5.744323	-10,526.34741
6,966	CCOC(=O)CC(=O)CF	RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.9494 2.1449 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 1.2432 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 1.8620 -1.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 2.7043 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 2.9723 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 3.3074 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 3.9015 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 5.0690 -1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 2.9495 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 1.6271 -0.3627 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 7 1 0 6 4 1 0 7 9 1 0 8 7 2 0 10 9 1 0 M END	9,744	-1.154498	-1.887279	-0.998058	-7.118498	-0.892533	6.225965	-15,226.581619
6,967	Fc1cc(F)cc(F)c1	RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6982 1.2225 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 1.1859 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -0.0007 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -1.1864 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -1.2213 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 0.0010 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 0.0019 -0.0014 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 -2.3517 0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 2.3504 0.0004 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 4 3 2 0 4 8 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 M END	9,745	0.000564	-0.00001	0.000368	-7.094008	-0.367354	6.726654	-14,420.581307
6,968	Fc1ccccn1	RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.6181 -1.2574 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -0.0857 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.1350 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 1.2463 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.1235 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -1.1625 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 0.2453 0.0418 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 5 7 1 0 5 4 2 0 6 5 1 0 M END	9,746	-2.344694	-2.056567	-0.058169	-7.094008	-0.889812	6.204196	-9,456.65724
6,970	NC(=O)NCCC[C@H](N)C(=O)O	RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.1494 0.1495 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -1.0424 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -2.4235 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0009 -2.7948 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -1.9851 1.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -4.1128 1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -3.5418 -1.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 0.2148 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.3058 -1.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -0.8055 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -1.9550 -1.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -0.5344 -3.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 6 1 0 4 5 2 0 3 7 1 6 8 1 1 0 9 8 1 0 10 11 2 0 10 9 1 0 12 10 1 0 M END	9,750	3.422497	3.75479	-5.926612	-6.533454	0.78913	7.322584	-17,045.992474
6,971	O=C(CF)OCCOC(=O)CF	RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.0655 0.0442 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 0.3943 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -0.4062 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.1327 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 1.2400 3.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -0.8111 4.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -1.9850 4.2791 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 0.3300 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.6216 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.5172 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 1.8662 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 0.7028 0.7248 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 7 6 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 1 0 M END	9,751	-0.848597	-0.348334	-0.095016	-7.684495	-0.234018	7.450477	-19,973.6488
6,972	O=[N+]([O-])CCCCF	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9820 0.0296 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 1.1218 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 2.5454 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 2.7599 -0.5595 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -0.0514 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -1.2232 0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -2.2989 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -1.0313 2.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 1 0 2 1 1 0 4 3 1 0 5 6 1 0 6 8 1 0 7 6 2 0 M CHG 2 6 1 8 -1 M END	9,752	-3.044846	2.679719	-2.140333	-7.809668	-1.711596	6.098071	-12,576.604531
6,973	FCCCCF	RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.3010 0.0458 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 1.3414 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 2.2721 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 1.6337 2.0695 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -0.8845 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.2457 -1.2744 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 1 1 0 6 5 1 0 M END	9,753	0.001017	-0.000473	0.000803	-8.631451	2.699369	11.330821	-9,712.067805
6,975	CC(=O)NCCCCF	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9439 -2.2247 3.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.7889 2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -0.9629 2.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 -2.3699 1.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -2.1154 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 -3.1005 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.8094 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5501 -3.8130 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 -5.0952 -0.7745 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 8 1 0 M END	9,757	-1.384066	-1.043697	-1.331525	-6.571549	0.919745	7.491294	-12,672.198092
6,976	CC(=O)OCCCCF	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.1903 -0.6943 2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -0.4977 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 0.1086 3.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -1.1027 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -1.0095 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 -2.1018 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 -2.0633 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 -3.1793 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0952 -4.4177 1.7251 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 1 0 7 6 1 0 7 8 1 0 9 8 1 0 M END	9,758	0.055975	0.382033	-0.897425	-7.349795	0.367354	7.717149	-13,212.790553
6,977	CC(=O)SCCCCF	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.7039 -0.6999 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -0.0657 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -0.1072 0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 0.7298 -1.4168 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 1.2549 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 2.0402 -2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 2.5022 -2.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 3.3146 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 4.4521 -4.0172 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M END	9,759	0.29799	-1.219143	-0.693261	-6.838221	-0.413613	6.424608	-22,000.993102
6,978	CCCCCCF	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.5008 0.3965 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 0.0187 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 1.0603 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 0.6865 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 1.7268 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 1.3369 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 0.1359 -0.8199 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 6 1 0 M END	9,760	-0.581532	1.312363	0.694511	-8.291309	2.487121	10.77843	-9,151.519423
6,981	OCCOCCF	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2139 -0.1430 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 0.9640 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 0.9294 -0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 1.8181 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 1.6697 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 2.5384 -1.9974 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -1.4129 -0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 1 1 0 M END	9,763	0.46633	1.118871	0.368459	-7.257276	1.812278	9.069555	-11,104.766993
6,983	FCCCCCCBr	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.0159 -0.3859 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -1.4383 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -1.0345 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 0.2022 3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.0491 4.3748 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.0156 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 0.9349 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 1.2429 -2.5615 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 1 1 0 7 6 1 0 8 7 1 0 M END	9,765	0.425674	-0.57412	-0.42633	-7.496737	-0.212249	7.284488	-79,173.996119
6,984	N#CCCCCCF	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.1262 0.0078 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -0.0474 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 0.0180 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -0.0510 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -0.1079 -4.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 -0.0478 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 0.0323 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 1.2254 2.3886 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 3 0 6 7 1 0 7 8 1 0 M END	9,767	1.843064	-1.138518	3.039985	-8.596077	0.938793	9.534869	-10,591.672989
6,985	OCCCCCCF	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9754 -0.0378 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.3571 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.4026 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 2.7876 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 2.7601 0.6624 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -0.0903 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -1.4809 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -1.5400 -0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 1 1 0 7 8 1 0 7 6 1 0 M END	9,768	0.896411	0.790506	-1.049212	-7.175642	1.980989	9.156631	-11,197.898025
6,986	O=CCCCCCF	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2970 0.1798 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.8860 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 1.4949 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 0.4900 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.7060 1.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.4203 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -1.0791 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 -0.1376 -2.8046 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 M END	9,769	0.389468	1.491219	1.047686	-6.952509	-0.612256	6.340253	-11,165.190653
6,987	COCCCCCF	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9584 0.1026 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 0.0969 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -0.0354 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -0.0283 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -0.1532 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 -0.1488 2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 -0.2901 4.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5970 -1.4944 4.8292 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END	9,770	-0.304192	1.239164	0.040076	-6.8355	2.459909	9.295409	-11,197.814427
6,989	NCC(F)(F)F	RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0357 0.1789 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 1.3178 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.4413 0.4313 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 1.6060 0.2368 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 1.0385 1.9186 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.0788 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 2 5 1 0 3 2 1 0 4 2 1 0 M END	9,773	0.937432	-1.500306	-2.363929	-6.949788	1.804115	8.753903	-11,779.592312
6,990	C[C@H](O)C(F)(F)F	RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0411 0.1365 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.0652 0.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0905 -0.9664 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -2.1425 -1.0972 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -0.3624 -2.2559 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 -1.2377 -0.8874 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.1551 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 3 1 0 M END	9,774	-1.686755	0.66332	0.160284	-7.940282	1.844932	9.785214	-13,390.052755
6,992	OCC(F)(F)C(F)(F)C(F)(F)F	RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4621 1.3802 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.0195 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -0.4906 -1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 0.0470 -3.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 -0.4675 -2.8907 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 1.3907 -3.0012 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -0.2908 -4.2775 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 -0.0959 -2.3415 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.8396 -2.0428 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -0.9363 0.2858 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -0.0563 -0.2949 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7371 1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 11 1 0 2 1 1 0 2 10 1 0 3 2 1 0 4 6 1 0 4 5 1 0 4 3 1 0 7 4 1 0 8 3 1 0 9 3 1 0 M END	9,776	-0.585851	1.190589	-0.518513	-8.111714	0.998658	9.110372	-25,260.707973
6,993	O=C(O)C(F)(F)C(F)(F)C(F)(F)F	RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.0507 0.2220 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 0.2839 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.2421 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.5367 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 2.7973 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 2.9095 0.0282 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 3.8861 -1.8976 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 2.7138 -1.5552 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.7733 -1.7739 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.3345 -3.1034 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -0.7876 -1.6845 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 0.0648 -1.0399 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 0.0982 1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 13 1 0 3 1 1 0 4 9 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 5 1 0 8 5 1 0 10 4 1 0 11 3 1 0 12 3 1 0 M END	9,777	-2.749497	-0.013896	-0.530737	-8.38927	-1.178253	7.211017	-27,275.017049
6,994	FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.4525 0.9505 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 0.3353 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -0.9907 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -2.2386 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 -2.8848 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -4.0856 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 -5.3145 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -5.6815 -0.3604 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -5.0400 0.4788 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -6.3319 1.6305 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -3.6285 2.3861 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -4.5173 1.9666 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 -1.9539 1.3300 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -3.2982 -0.3591 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -3.1734 -1.2150 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.9122 0.4971 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -1.3650 -2.1235 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -0.6826 -1.8402 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 0.1637 -0.1035 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 1.2265 -1.5944 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 2.2080 0.7622 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 0.2249 1.6673 F 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 1 22 1 0 2 19 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 4 16 1 0 5 13 1 0 5 6 1 0 6 12 1 0 6 11 1 0 7 6 1 0 7 10 1 0 8 7 1 0 9 7 1 0 14 5 1 0 15 4 1 0 17 3 1 0 18 3 1 0 20 2 1 0 M END	9,778	1.225415	0.063019	-0.151579	-9.564802	0.195922	9.760724	-48,025.397636
6,995	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -1.9800 -1.6047 -3.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -1.4730 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -1.9958 -4.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -1.6660 -4.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.9342 -2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -3.4095 -2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -3.6530 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -2.9999 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -3.5209 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -4.7858 0.4745 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 -2.7214 0.9488 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -3.2130 -1.6749 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 -1.6651 -0.4862 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 -3.2394 0.0114 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -4.9991 -0.8440 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -4.0086 -2.2809 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -4.0410 -3.2755 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -1.4353 -3.0269 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -1.2341 -1.7771 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -2.3529 -5.0961 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -0.3401 -4.3368 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -3.3379 -4.3149 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -1.4361 -5.3822 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -0.1810 -2.8376 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -2.2059 -1.9662 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -1.2644 -2.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 5 19 1 0 6 16 1 0 6 7 1 0 7 15 1 0 7 8 1 0 7 14 1 0 8 13 1 0 8 9 1 0 9 11 1 0 10 9 1 0 12 8 1 0 17 6 1 0 18 5 1 0 20 4 1 0 21 4 1 0 22 3 1 0 23 3 1 0 M END	9,779	-1.588096	-1.189952	0.986588	-8.147089	0.272114	8.419203	-54,911.496178
6,997	C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 4.5366 2.7033 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 1.2666 1.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6526 0.3934 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -1.0833 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4660 -1.7341 0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6140 -2.1084 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7951 -2.7831 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 -3.9736 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8163 -5.2061 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 -6.4003 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -7.5126 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -6.1760 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 -4.9588 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 -3.6959 -0.5929 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0255 -2.9500 0.1323 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8371 -2.6025 -0.8188 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0978 -1.3028 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -1.0631 1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3726 0.4160 1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6038 0.5530 2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 0.2766 3.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 1.0989 2.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 2.3623 1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.7632 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -2.1108 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -3.7103 -0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -3.9002 1.0733 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8302 -2.8231 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 6 5 4 1 0 5 6 1 1 7 6 1 0 8 9 2 0 8 7 1 0 10 11 2 0 10 9 1 0 12 10 1 0 13 12 2 0 13 14 1 0 14 28 1 6 14 15 1 0 14 8 1 0 15 5 1 0 15 27 1 1 16 17 1 0 16 15 1 0 17 18 1 0 18 19 1 0 18 25 1 1 18 4 1 0 19 24 1 6 19 2 1 0 19 20 1 0 20 21 2 0 22 20 1 0 23 22 1 0 16 26 1 1 M END	9,782	-0.811355	7.394335	0.596304	-6.304878	-1.488463	4.816415	-36,237.527157
6,998	COC(=O)C(F)(F)C(F)(F)F	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1232 -0.2248 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -0.1751 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.0448 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 2.0847 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.9502 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.4357 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 -0.8664 -2.0621 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 1.1186 -2.8536 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 0.6167 -2.2017 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 2.1798 -0.3947 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.1139 0.3753 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 5 10 1 0 5 3 1 0 5 11 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 6 1 0 M END	9,783	-2.158372	-1.812195	0.274198	-8.315799	-0.95512	7.36068	-21,874.479603
7,000	CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O	RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0535 -0.1315 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.0771 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -1.1672 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -0.6753 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 0.3844 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 -1.5516 0.7653 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -2.6647 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -3.3408 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -2.9086 1.4112 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -2.1678 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -2.3817 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -1.8892 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -1.2816 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.8846 -3.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -3.1182 -4.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -3.7338 -3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -3.1216 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -3.7631 -5.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 9 7 1 0 10 11 2 0 10 9 1 0 12 3 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 12 1 0 18 15 1 0 M END	9,785	0.666645	0.463877	-2.092593	-6.288551	-1.425877	4.862675	-23,808.546796
7,002	C=C(C#N)C(F)(F)F	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0571 0.0558 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -0.0609 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -1.0401 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -1.8314 1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 0.8348 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.5262 -0.1573 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 0.1071 -1.7905 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 1.7151 -1.5640 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 3 4 3 0 5 6 1 0 5 2 1 0 7 5 1 0 8 5 1 0 M END	9,789	-3.318616	1.385555	-0.775866	-8.465462	-2.155142	6.31032	-13,819.634753
7,006	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@H]1C(=O)CO	RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 0.7797 -0.7501 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.5622 -0.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3149 -1.0256 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 0.1724 0.9824 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2688 0.1350 1.3165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5479 -0.9818 2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 -1.0410 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 0.3066 3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 0.4802 4.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 1.7934 5.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 1.9221 6.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 2.9430 4.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6770 2.7968 2.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 1.4613 2.2938 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8053 1.4963 1.8052 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5185 2.6454 0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4701 2.2629 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.4703 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4321 0.8981 -0.9931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3143 1.7769 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.9833 -0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 2.4417 -2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 3.2304 -3.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 2.3414 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 3.8602 1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 1.8129 2.9767 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2870 1.2243 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 4 3 1 6 4 5 1 0 5 15 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 10 1 0 13 12 2 0 14 27 1 6 14 13 1 0 14 8 1 0 15 14 1 0 15 26 1 1 16 25 1 1 16 15 1 0 17 18 1 0 17 16 1 0 18 4 1 0 18 24 1 1 19 2 1 0 19 18 1 0 19 20 1 1 20 21 2 0 22 20 1 0 23 22 1 0 M END	9,793	0.825955	-4.430756	-3.779317	-6.446377	-1.638125	4.808252	-34,190.996229
7,007	CCOC(=O)C(F)(F)F	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.8933 -0.7388 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -1.0861 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 0.1167 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 0.7092 2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 0.3623 2.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 1.9571 2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 2.8164 1.7994 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 1.6039 3.5032 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 2.5798 3.5087 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 8 1 0 6 9 1 0 7 6 1 0 M END	9,794	-0.724101	-2.004533	-2.049767	-8.206954	-0.767361	7.439593	-16,474.051613
7,008	O=[N+]([O-])c1ccccc1C(F)(F)F	RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5943 -1.1983 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -0.0117 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 1.2091 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 1.2333 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 0.0501 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -1.1625 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 0.0037 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 0.8863 0.6313 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -1.2237 0.1497 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.2341 -1.4499 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 2.5737 -0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 3.4750 0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 2.7073 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 7 9 1 0 7 8 1 0 10 7 1 0 11 4 1 0 11 12 1 0 13 11 2 0 M CHG 2 11 1 12 -1 M END	9,795	-3.985072	-3.660961	0.322202	-7.785177	-2.609572	5.175605	-21,055.440255
7,012	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 0.8637 0.7402 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -0.0492 1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3198 0.8272 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 0.3211 1.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9472 0.5574 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1835 2.0278 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 2.2098 2.3377 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6076 1.8098 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5802 2.6765 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6734 2.3645 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5214 3.1950 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7003 0.9398 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 0.3509 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4665 0.3979 0.6855 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9425 0.0807 0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6476 -1.4092 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1707 -1.6644 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.1679 0.7484 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6509 -1.0874 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4619 -0.6181 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.5160 -1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -1.6343 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -2.9251 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -2.2966 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.0568 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 -1.8412 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0442 -0.6204 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 3.5343 2.7332 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 5 1 0 4 3 1 1 5 6 1 6 6 7 1 0 7 28 1 6 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 13 14 1 0 14 8 1 0 14 27 1 1 15 14 1 0 15 5 1 0 15 16 1 1 17 16 1 0 17 18 1 0 18 4 1 0 18 25 1 1 19 20 1 0 19 24 1 6 19 18 1 0 19 2 1 0 21 20 2 0 22 23 1 0 22 20 1 0 16 26 1 6 M END	9,799	-3.525323	-6.137177	0.077475	-6.193311	-1.303425	4.889886	-36,270.588027
7,014	C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1	RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 5.5622 -4.7126 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.9473 0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2571 -4.8876 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -5.5382 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -6.8288 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -7.4173 3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -6.7232 4.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -5.4395 4.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -4.8554 3.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -2.8376 1.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -1.6937 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 -0.5807 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 0.7266 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 1.8427 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9013 1.9943 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 2.9874 3.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 3.8519 3.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 3.7144 2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 2.7186 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 0.5825 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 1.3835 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 1.3160 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 0.4386 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7359 -0.3665 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4389 -0.2950 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 11 10 1 0 11 12 1 0 13 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 14 1 0 19 18 2 0 20 25 1 0 20 13 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END	9,801	0.698004	-0.20288	-0.463948	-5.752487	-0.14422	5.608266	-26,818.699883
7,015	O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)C(F)(F)F)ccc1-2)C(F)(F)F	RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3082 1.7713 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 0.6442 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -0.6015 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -1.7828 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -1.7315 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -0.4873 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 0.7069 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 -0.3640 -0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 -1.3507 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 -2.5550 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 -0.8177 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 0.5422 -0.2439 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 -1.2819 -1.2825 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8995 -1.2232 0.8908 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -0.3611 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 1.0301 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 1.5588 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.6653 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 -0.7228 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -1.2413 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 1.0991 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 2.3726 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 3.4095 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 2.4511 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 1.2233 -0.1326 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 3.0837 -1.2590 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1700 3.1273 0.9146 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 2 0 3 15 1 0 3 4 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 9 1 0 8 6 1 0 9 10 2 0 11 9 1 0 11 14 1 0 12 11 1 0 13 11 1 0 15 20 2 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 18 1 0 22 24 1 0 22 21 1 0 23 22 2 0 24 25 1 0 24 27 1 0 26 24 1 0 M END	9,802	1.245991	-0.113396	0.061406	-5.787862	-1.575539	4.212322	-41,167.441318
7,016	Fc1c(F)c(F)c(F)c(F)c1F	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6889 1.2075 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -0.0007 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -1.2072 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -1.2063 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 0.0011 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 0.0019 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -2.3628 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -0.0016 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 2.3632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 2.3649 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 3 2 0 4 5 1 0 5 8 1 0 6 5 2 0 6 1 1 0 7 6 1 0 9 4 1 0 10 3 1 0 11 2 1 0 12 1 1 0 M END	9,805	0.000002	0	0.000079	-7.333468	-0.810899	6.522569	-22,520.057786
7,020	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl	RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7345 1.0877 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 1.1001 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -0.1029 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -1.3071 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -1.3586 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -0.1232 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -0.0221 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 0.8293 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 -0.7530 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -2.8573 -0.0330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -2.5280 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.5069 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -3.4410 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 2.4078 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 3.4157 0.5026 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 2.3349 0.7500 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 2.7358 -1.2410 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 4 11 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 5 1 0 11 12 1 0 13 11 2 0 14 2 1 0 14 15 1 0 14 16 1 0 17 14 1 0 M CHG 4 7 1 9 -1 11 1 12 -1 M END	9,809	0.940524	1.661731	0.099217	-8.345732	-3.265366	5.080366	-39,125.753943
7,021	CN(C)CCN(Cc1ccc(F)cc1)c1ccccn1	RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 5.7013 1.7530 3.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 0.8043 2.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 1.5070 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 -0.1521 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -1.3960 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1898 -2.4286 2.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 -3.4496 3.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -4.4881 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 -5.3962 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -6.3533 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 -6.3969 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -5.5177 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 -4.5640 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -7.3251 -0.1356 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5666 -2.4763 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 -1.4378 2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7697 -1.5631 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3181 -2.6901 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4256 -3.6466 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0966 -3.5612 3.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 15 1 0 6 7 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 0 15 20 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 20 19 1 0 M END	9,810	0.443674	2.920135	0.40876	-5.33071	-0.364633	4.966078	-24,104.436366
7,022	Fc1ccc(-c2ccc(F)cc2)cc1	RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7278 1.1406 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.2385 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 0.0758 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -1.1727 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -1.2516 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -0.1015 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -0.1952 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 0.7697 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 0.6913 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 -0.3705 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 -1.3473 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -1.2510 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9654 -0.4551 -0.5374 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 0.1616 0.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 14 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 7 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 10 1 0 M END	9,811	-0.000328	-0.000512	0.000886	-6.073581	-0.748313	5.325268	-18,007.74544
7,023	CC(=O)Nc1ccc(-c2ccc(F)cc2)cc1	RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.8980 0.6895 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.4671 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -0.0951 -2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 0.9511 -0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 0.9108 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.3465 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 0.3550 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 0.9099 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.4694 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 1.4717 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 0.9071 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 1.9992 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8559 2.0045 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6013 0.9023 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0093 -0.1975 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6317 -0.1876 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9356 0.9001 1.4324 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 11 1 0 8 9 2 0 10 9 1 0 11 12 2 0 12 13 1 0 14 17 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 M END	9,812	-2.80857	1.498084	2.410196	-5.687179	-0.808178	4.879001	-20,967.903902
7,024	CC(=O)Nc1cc(Cl)ccc1F	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1065 1.9099 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.0771 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -0.1038 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 1.7671 0.5018 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 1.2831 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 2.1959 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1699 1.8509 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 0.5401 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -0.3754 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 -0.0320 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -2.0289 0.0057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 3.4682 1.2202 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 12 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 9 1 0 M END	9,813	-0.457417	3.794912	0.952791	-6.307599	-0.800015	5.507584	-27,186.728232
7,025	FC(F)(F)c1ccc2nc(C(F)(F)F)[nH]c2c1	RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0911 -0.7080 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -0.7070 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 0.7122 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 1.4410 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 0.7026 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 1.4640 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 0.6511 0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 2.2735 -1.0723 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 2.2654 1.0959 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 1.0840 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -0.0821 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -1.1680 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 -0.0553 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 1.2334 -0.0088 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -0.6580 -1.0948 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 -0.6593 1.0747 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 10 1 0 8 7 1 0 9 7 1 0 11 4 1 0 12 13 2 0 12 11 1 0 13 3 1 0 14 15 1 0 14 12 1 0 14 17 1 0 16 14 1 0 M END	9,814	-0.676757	1.820855	-0.003613	-6.919855	-1.52928	5.390575	-28,679.062837
7,026	FC(F)(F)/C=C(/Cl)C(F)(F)F	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1647 -0.0944 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -0.7359 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 -1.3458 2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -0.7564 3.3602 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -2.6579 2.3411 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -1.2088 2.3906 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -0.9453 0.8600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 0.1964 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 0.8842 -1.1495 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 0.9512 1.0146 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -0.9222 -0.0508 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 5 1 0 3 6 1 0 3 4 1 0 7 2 1 0 8 1 1 0 8 10 1 0 9 8 1 0 11 8 1 0 M END	9,815	-1.095634	0.382711	-1.049588	-8.29403	-1.877586	6.416445	-32,986.772962
7,028	FC(F)(F)c1cccc(Br)c1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7611 1.1961 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 1.2843 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.1161 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -1.1394 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -1.2035 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -0.0466 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -2.9183 -0.0082 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 0.1671 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 1.4335 -0.1663 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -0.4610 0.9060 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -0.4492 -1.2618 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 3 1 0 8 10 1 0 9 8 1 0 11 8 1 0 M END	9,817	-1.658814	1.526952	0.08505	-7.085845	-1.118388	5.967457	-85,513.567831
7,029	FC(F)(F)c1ccccc1C(F)(F)F	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.5934 -1.2273 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -0.0683 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 1.1764 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 1.2918 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.1193 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.1261 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 0.0316 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 1.2037 -0.2541 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -0.6279 0.8947 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 -0.6902 -1.2732 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.6950 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 3.6279 -0.1539 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 2.9638 0.8689 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 2.9010 -1.3107 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 1 0 10 7 1 0 11 12 1 0 11 4 1 0 11 13 1 0 14 11 1 0 M END	9,818	-3.266826	-2.028808	0.228979	-7.670889	-1.346964	6.323926	-24,662.031789
7,033	O=[N+]([O-])c1ccc(O)c(F)c1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3986 -0.0636 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 1.1724 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.2562 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 0.0655 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -1.1705 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -1.2188 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -2.5233 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -2.5411 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -3.5251 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 0.1557 -0.2240 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 2.4177 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 11 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 10 4 1 0 M CHG 2 7 1 8 -1 M END	9,825	-0.167682	5.139099	0.275518	-6.987884	-2.41365	4.574234	-16,631.450214
7,034	NC[C@@H](O)c1ccc(F)cc1	RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.1676 1.1531 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.1463 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -0.0255 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.1742 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -1.1467 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 0.0090 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 0.0320 0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6760 0.2103 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -1.0592 -2.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 -1.1392 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -0.0411 -0.0671 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 7 10 1 6 8 7 1 0 9 8 1 0 11 3 1 0 M END	9,827	-1.191987	0.898267	-2.96218	-6.389233	-0.225854	6.163379	-14,712.321649
7,036	O=C(CF)Oc1ccccc1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6403 0.0561 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.1921 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.0667 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -0.2021 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -1.3501 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -1.2070 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -0.2373 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -1.0544 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -1.8389 -2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -0.8890 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 0.0828 -0.4754 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 M END	9,829	-0.51079	0.153024	0.33024	-6.710328	-0.557833	6.152494	-15,220.494733
7,037	O=C(Nc1ccc(Cl)cc1)C(F)(F)F	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6834 1.1659 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 1.3185 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 0.1942 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -1.0705 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -1.2259 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -0.1014 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -0.1739 -0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 -1.2760 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -2.4292 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -0.9605 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2089 0.3667 -0.4033 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 -1.3424 -1.7339 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 -1.6166 0.4192 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 0.3774 0.1449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 14 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 10 13 1 0 12 10 1 0 M END	9,830	-0.278839	2.870268	0.366651	-6.519848	-1.28982	5.230028	-32,587.534496
7,040	O=C(CF)Nc1ccc(F)cc1	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5429 1.1055 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.9189 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 1.4910 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 0.2783 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -0.5369 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -0.1233 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.8922 -1.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -2.1074 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -2.7839 -2.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -2.6282 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 -1.7423 -1.2981 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 2.2754 0.2602 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 12 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 M END	9,833	-2.424534	0.40293	0.386907	-6.089908	-0.506132	5.583776	-17,380.573585
7,043	Fc1ccc(SCc2ccc(Cl)cc2)cc1	RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5899 0.6347 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 0.9335 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 0.8020 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 0.3801 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.0856 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 0.2024 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -0.1044 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 1.4345 0.3119 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 0.8046 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 0.2900 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 -0.1748 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0068 -0.1143 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3903 0.3947 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0785 0.8567 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2761 -0.5594 -0.0926 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 1.1706 0.1095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 16 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 12 1 0 M END	9,836	-1.22311	-1.547826	-0.356958	-6.345695	-0.897976	5.447719	-39,718.512617
7,046	CC(C)OC(=O)CF	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8291 -0.3947 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -0.3583 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.7885 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 1.0175 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 1.4363 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 0.7863 2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 2.8759 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 3.4583 0.2001 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 5 6 2 0 8 7 1 0 M END	9,839	-0.284493	-0.749827	-0.757258	-7.5049	0.168711	7.673611	-12,142.91924
7,049	C=CCOC(=O)CF	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.2862 1.6659 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 0.5173 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 0.4210 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -0.0527 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 -1.3760 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -2.1986 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -1.7897 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -0.7307 -2.7816 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 5 4 1 0 5 6 2 0 7 5 1 0 8 7 1 0 M END	9,842	-0.556745	0.66966	0.329332	-7.431429	-0.097961	7.333468	-12,109.055757
7,051	C=COCC(F)(F)F	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.3598 -2.4195 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -3.0305 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -2.4670 -1.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.0631 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 -0.6532 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8795 -1.1892 -2.7205 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 0.6926 -1.7505 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -1.0172 -0.5551 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 5 8 1 0 6 5 1 0 7 5 1 0 M END	9,844	-2.082564	0.058865	0.103418	-6.64502	0.748313	7.393333	-14,426.075036
7,053	O=C(CCCCCBr)OCCF	RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.0515 0.2737 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 1.1828 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 1.1707 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 2.0698 2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 2.7661 3.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 1.9981 3.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 2.8087 4.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 4.2306 3.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 4.2473 3.0577 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.2850 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -0.6231 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -0.6247 -2.0939 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 4 5 2 0 6 7 1 0 8 7 1 0 9 8 1 0 10 1 1 0 11 10 1 0 12 11 1 0 M END	9,846	-2.33971	-0.580128	1.457107	-7.447756	-0.176874	7.270882	-85,374.853102
7,054	FC/C=C/CF	RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8264 -0.1816 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.9957 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.2226 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 2.3995 -2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 3.2196 -2.2100 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -1.0018 0.4198 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 M END	9,847	0.000177	-0.00035	-0.000482	-6.941624	0.446267	7.387891	-9,678.447113
7,056	CCCCCCC(F)F	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.1588 -0.2741 -1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.0343 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 0.9279 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 1.1811 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 2.2015 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 1.7364 3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 2.7120 4.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 3.9168 3.8436 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 2.2313 5.1487 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 9 1 0 8 7 1 0 M END	9,849	1.627521	-1.027734	-0.870689	-8.498116	2.361948	10.860064	-12,921.874026
7,061	C#CCCCCCCF	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.9202 -0.2735 -5.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -0.0549 -4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 0.2197 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -0.7944 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -0.6764 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -1.1354 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 -1.0319 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2630 -2.0332 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -3.3327 -1.5627 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 5 1 0 7 8 1 0 9 8 1 0 M END	9,854	-0.104524	1.61735	0.879347	-6.976999	1.414992	8.391991	-11,223.184075
7,064	O=C(O)CCCCCCCCCCCCCCCCCF	RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 0.4858 2.5231 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 2.4390 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 1.4127 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.0608 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -1.0607 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 -0.9780 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -1.2149 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -2.5731 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -3.8096 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -3.8214 -3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -4.1287 -4.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 -3.4073 -3.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 1.6274 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 1.7672 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 0.9767 3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 -0.5502 3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -1.3396 3.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -1.1800 5.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 -2.0223 6.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -1.8310 7.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 -0.4940 8.1482 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 14 13 1 0 14 15 1 0 16 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END	9,858	-1.753909	-0.006872	3.357892	-7.251834	0.244902	7.496737	-26,049.592445
7,065	FCCCCCCCCCCCCCCCCF	RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 2.2140 -1.0161 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -0.6092 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 0.1471 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 1.5433 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 2.2901 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 3.7252 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 3.8237 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 5.2671 2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 5.3678 3.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 4.6870 4.9532 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -1.7503 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.1380 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -3.8720 -2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -4.2756 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -5.0851 -2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 -5.4568 -2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3565 -6.4677 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -5.9297 0.0520 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 1 1 0 12 11 1 0 13 14 1 0 13 12 1 0 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 M END	9,859	1.049516	0.102822	-2.738701	-7.943003	2.432698	10.375701	-22,549.249202
7,067	OCCCCCCCCCCCCCCCCCCF	RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 2.8325 -0.8946 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -1.8741 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -1.3347 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -0.9729 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.4854 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 0.7969 3.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 2.2581 3.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 2.5605 4.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 4.0348 5.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 4.5397 5.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 5.8573 6.2158 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -1.4779 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -0.5742 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 0.7785 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 0.7558 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 0.1563 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 -1.3569 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -1.8731 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1429 -3.3825 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5014 -3.7990 -2.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 M END	9,861	-0.902389	-0.955155	0.545754	-7.107614	1.874864	8.982478	-24,034.870758
7,068	CC(=O)CCC=C(C)C	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.5132 0.6271 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 0.4653 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 1.2229 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 2.3754 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 3.6890 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 4.8716 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 4.7672 2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 6.1943 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -0.6572 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 2 0 8 6 1 0 9 2 1 0 M END	9,862	1.984015	0.10457	-1.672757	-6.171542	-0.277556	5.893986	-10,571.546528
7,069	N#CN	RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9201 -0.0046 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -0.0056 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -0.0044 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 3 0 M END	9,864	4.760861	0.003021	-0.036797	-7.102171	0.914303	8.016474	-4,048.470826
7,072	CC(C)F	RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9683 -0.0650 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -0.0384 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -0.3481 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -0.9996 -0.7881 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 M END	9,867	-0.65222	1.07199	1.150059	-8.590634	2.555149	11.145783	-5,942.368378
7,073	CC(F)(F)F	RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9558 0.0407 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.0407 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.1922 -0.4450 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -0.0979 1.3094 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -0.9722 -0.6851 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 2 1 0 M END	9,868	-2.039484	0.000176	-0.000047	-10.179779	2.895291	13.075071	-10,273.792949
7,078	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 1.1937 -0.0107 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 1.4196 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4990 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 2.9343 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 3.0987 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 3.0348 0.3112 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 2.1106 2.2671 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 4.8322 2.3166 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 3.1747 2.2936 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 3.8379 0.2184 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 1.0807 -0.2395 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 0.6759 1.7434 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 2.1170 0.7833 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 1.9876 -1.2083 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -1.0723 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -2.3625 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.1731 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -3.3940 0.8009 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 -4.3491 -0.8006 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -2.5162 0.1014 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -3.1757 -1.8486 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -2.0357 -2.3277 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -1.4437 -0.0571 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 -0.5062 -1.9907 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -0.4771 1.1069 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 0.1553 -0.8110 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 1 0 5 7 1 0 5 8 1 0 6 5 1 0 10 4 1 0 11 3 1 0 14 2 1 0 15 1 1 0 15 23 1 0 16 15 1 0 16 17 1 0 17 20 1 0 17 18 1 0 19 17 1 0 21 16 1 0 22 16 1 0 24 15 1 0 26 1 1 0 M END	9,873	-0.057605	0.059131	0.135494	-8.688595	-1.580981	7.107614	-124,518.161124
7,079	CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC	RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 3.9251 1.3568 -4.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -0.1271 -4.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -0.6094 -2.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -1.0077 -2.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 -0.9594 -3.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -1.6069 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -3.1553 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -3.7877 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -3.3151 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -2.7217 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -3.6925 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -3.3234 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -4.3489 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -3.5199 -3.1645 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -5.1326 -1.6781 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -3.6469 -2.1202 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -3.5377 -0.0661 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -1.2399 -0.9231 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -1.1369 -0.5440 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 6 18 1 0 6 19 1 0 7 17 1 0 8 15 1 0 8 7 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 13 12 1 0 14 8 1 0 16 7 1 0 M END	9,874	-3.587792	1.067577	1.023368	-8.038243	-0.887091	7.151152	-33,984.505284
7,080	CC(=O)O[C@]1(C(C)=O)[C@H](C)C[C@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 3.0046 -0.2112 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 0.3832 0.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1163 1.8327 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 1.7209 0.9658 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1078 2.9530 1.7312 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2545 3.5189 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 4.4996 3.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 5.0142 3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4138 6.3367 3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 6.9123 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 8.1112 2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6308 5.9652 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0225 4.6031 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1822 3.9760 2.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5088 2.6524 2.3206 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4003 1.4740 3.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 0.6103 3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 0.3502 1.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2802 -0.3412 1.5343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2319 -0.1229 2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 0.9498 3.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -1.1931 2.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -1.7508 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 -2.6656 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -2.4115 3.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -4.0407 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -0.5104 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1062 3.7083 4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 5.2900 4.8622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 19 1 0 4 3 1 1 4 5 1 0 4 18 1 0 5 15 1 0 5 6 1 1 6 7 2 0 7 29 1 0 8 9 2 0 8 7 1 0 10 11 2 0 10 9 1 0 12 10 1 0 13 12 1 0 13 14 1 0 14 8 1 0 14 28 1 1 15 14 1 0 15 16 1 1 17 16 1 0 18 27 1 6 18 17 1 0 19 23 1 6 19 18 1 0 19 20 1 0 20 22 1 0 20 21 2 0 23 24 1 0 24 25 2 0 26 24 1 0 M END	9,875	-0.791515	-7.591493	-4.602956	-6.201475	-1.738808	4.462667	-46,104.03537
7,083	CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 10.4004 -0.5531 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4832 -1.3348 0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9448 -0.6091 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8916 0.5709 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1761 1.2983 -1.6422 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9272 2.1081 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2810 3.6138 -1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5966 3.6588 -1.1838 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3380 2.3361 -1.6328 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4992 1.9214 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 1.2552 0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1576 0.0898 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7941 -0.6906 1.7977 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7095 -1.7334 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8410 -3.0201 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0221 -3.5745 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0843 -4.7531 2.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -2.6194 2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0190 -1.3342 2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2961 0.3226 2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8198 -0.8530 -0.3773 F 0 0 0 0 0 0 0 0 0 0 0 0 16.3951 0.8509 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9045 2.4528 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4415 4.9400 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0435 5.3508 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4863 5.7115 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2745 3.5746 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 14 1 0 4 3 1 6 3 2 1 0 4 12 1 0 5 9 1 0 5 4 1 0 6 7 1 0 5 6 1 1 7 8 1 0 8 24 1 0 8 27 1 1 9 23 1 6 9 8 1 0 9 10 1 0 10 11 1 0 11 22 1 6 12 21 1 6 12 11 1 0 12 13 1 0 13 19 1 0 13 20 1 1 14 13 1 0 14 15 2 0 15 16 1 0 16 18 1 0 16 17 2 0 19 18 2 0 24 25 2 0 26 24 1 0 M END	9,878	-2.105074	5.793371	-5.136149	-6.136167	-1.376896	4.759271	-34,191.156837
7,084	CCC1(c2ccc(Cl)cc2)C(=O)NC(=O)NC1=O	RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6304 -0.3480 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.3900 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 0.3109 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -0.3892 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -1.5901 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 0.4111 -3.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 1.7999 -3.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 2.4157 -3.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 2.4155 -2.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 1.8045 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 2.4594 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 0.1933 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 -0.9048 -2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 -1.0418 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -0.0751 -2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 1.0166 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 1.1437 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6154 -0.2375 -3.5381 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 10 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 4 1 0 7 6 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 11 2 0 12 17 1 0 12 3 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 15 1 0 M END	9,879	-0.646747	-0.05187	0.498113	-6.914413	-1.646289	5.268124	-34,268.105089

6,910

CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C

RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 1.5047 -0.6733 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 0.7519 0.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8525 0.8526 -0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6990 2.2845 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 3.2985 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 2.9427 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 1.5029 1.5825 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0640 0.7492 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 -0.0432 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 0.6026 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 0.0143 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4581 0.2712 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 -0.5961 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 -2.0748 -2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9016 -0.1229 -1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 1.5415 2.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 3.9321 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 5.2451 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 5.6032 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 4.6246 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 6.2225 2.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 10 1 0 3 2 1 0 3 4 1 1 4 5 1 0 5 6 2 0 6 7 1 0 6 17 1 0 7 8 1 0 7 16 1 1 9 8 1 0 10 9 1 0 11 12 1 0 11 10 1 0 13 15 1 0 13 12 2 0 14 13 1 0 18 17 2 0 18 21 1 0 19 18 1 0 20 5 1 0 20 19 2 0 M END

9,669

-0.069588

-2.078674

0.621322

-5.276288

0.193201

5.469488

-23,680.185371

6,912

COC(=O)C(C(F)(F)F)C(F)(F)F

RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.3252 -2.4950 -3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -1.5337 -2.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -1.5315 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 -2.2537 -2.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -0.4717 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -1.1344 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -2.0886 0.3728 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 -1.7087 -0.7063 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0655 -0.2350 0.7010 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 0.6004 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7405 0.1275 -2.6971 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 1.1013 -3.0786 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 1.6175 -1.3057 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 5 1 0 4 3 2 0 5 6 1 0 6 7 1 0 6 9 1 0 8 6 1 0 10 5 1 0 10 13 1 0 11 10 1 0 12 10 1 0 M END

9,673

-3.322037

-0.274204

-0.127662

-8.196069

-0.612256

7.583813

-25,645.275078

6,913

CCOC(F)=C(C(F)(F)F)C(F)(F)F

RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 3.9531 -1.8193 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -0.9732 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 -0.6593 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 0.0994 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 0.4826 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 1.3190 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 0.6683 2.6881 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4657 2.4735 1.5828 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0402 1.6538 2.9983 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2909 0.0363 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5362 0.5116 0.0455 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 -1.3112 -0.2211 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 0.4643 -1.3596 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 0.4528 1.8183 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 14 1 0 5 6 1 0 6 7 1 0 6 9 1 0 8 6 1 0 10 11 1 0 10 5 1 0 12 10 1 0 13 10 1 0 M END

9,674

-4.787326

-1.785296

-1.003244

-7.257276

-0.47892

6.778356

-27,367.42654

6,916

NC(=O)c1[nH]cnc1N

RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.0536 0.0099 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 1.1347 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 0.7453 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -0.6345 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.0742 -0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -1.5979 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -2.8015 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 -1.0529 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 1.6643 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 9 1 0 4 6 1 0 4 3 2 0 5 1 1 0 5 4 1 0 6 8 1 0 7 6 2 0 M END

9,679

0.327187

1.380205

0.030881

-5.812352

-0.443546

5.368806

-12,252.876282

6,917

CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1

RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 8.2127 -3.8548 4.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 -3.2751 3.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2933 -2.2299 2.3493 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6093 -1.6213 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 -2.6592 1.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -2.7842 1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2997 -2.4522 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 -1.7114 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 -3.0209 -0.4519 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9457 -1.9492 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5495 -2.4665 -2.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4176 -3.5584 -3.3149 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7483 -4.2802 -4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -5.4866 -4.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -6.2168 -6.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5590 -7.3055 -5.8298 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 -7.2666 -4.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7735 -8.0827 -3.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9253 -7.7194 -2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3012 -6.5854 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4762 -5.7693 -2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3266 -6.1383 -3.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 -4.5415 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 -4.2962 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0149 -8.2619 -6.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 -1.3745 -3.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 7 8 2 0 9 7 1 1 10 9 1 0 11 10 1 0 12 11 1 0 12 23 1 0 12 13 1 6 14 13 1 0 14 22 1 0 15 16 1 0 15 14 2 0 16 17 1 0 17 22 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 23 1 0 21 20 2 0 22 21 1 0 23 24 2 0 24 9 1 0 25 16 1 0 26 11 1 0 M END

9,681

3.854417

-1.027186

-4.119434

-5.110298

-0.712938

4.39736

-30,781.254128

6,921

O=C1C=CC(=O)C(c2ccccc2)=C1

RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4368 -0.0699 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -1.0631 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -1.0050 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 0.0641 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 1.0555 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 0.9895 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7912 0.1866 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 1.3846 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 1.5532 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 2.6591 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 0.3307 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 -0.8722 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 -1.0441 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -2.1625 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 7 4 1 0 9 10 2 0 9 8 1 0 11 9 1 0 12 11 2 0 12 13 1 0 13 7 1 0 14 13 2 0 M END

9,688

-1.149787

-0.514355

0.240512

-6.742981

-3.423192

3.319789

-16,667.231364

6,924

CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O

RDKit 3D 25 25 0 0 1 0 0 0 0 0999 V2000 2.7145 -5.0366 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -4.8422 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -3.5473 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 -2.2585 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 -0.9568 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -0.4453 -1.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3423 -1.3873 -1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6673 -1.2426 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -2.1653 -2.3861 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4873 -2.9573 -1.2813 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2708 -4.0086 -2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4295 -4.2806 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6539 -5.1480 -4.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 -3.2629 -3.3742 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9292 -2.7716 -4.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 -3.7928 -5.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -3.6133 -6.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -4.6069 -7.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -4.1667 -8.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -2.8862 -8.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -2.5244 -10.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -3.1858 -11.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.3559 -10.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3773 -2.1699 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 -0.2056 -2.3455 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 8 2 0 7 6 1 0 9 8 1 1 9 10 1 0 10 24 1 6 11 10 1 0 12 11 1 0 13 12 2 0 14 12 1 0 14 9 1 0 14 15 1 6 16 15 1 0 17 16 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 6 25 1 6 M END

9,691

-2.433677

3.524852

7.573698

-6.528011

-0.642189

5.885823

-31,496.336196

6,925

NCCC(=O)c1ccccc1N

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.2474 -1.9767 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 -1.3179 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 0.0610 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 0.8510 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.1895 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.2203 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 0.9583 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 2.1901 -0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 0.2152 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 1.1482 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 0.3511 -1.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 2.2089 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 12 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 9 7 1 0 10 9 1 0 11 10 1 0 M END

9,692

-1.14961

-0.224502

-0.454168

-5.474931

-1.240839

4.234092

-14,555.656987

6,929

CCN(CC)C(=O)CF

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.3661 1.0442 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -0.3341 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -0.3539 1.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -0.4427 2.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 -1.8804 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 -0.2739 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -0.2263 2.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 -0.1918 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 -1.2449 -0.3580 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 4 1 0 4 5 1 0 6 7 2 0 8 6 1 0 9 8 1 0 M END

9,699

-2.222895

0.947615

-1.952272

-6.538896

0.223133

6.762029

-12,671.867548

6,930

Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O

RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 4.0178 -1.5346 2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -0.7490 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 0.3775 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 1.0969 -0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 0.7110 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 1.3518 -2.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -0.4506 -0.8245 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -1.2413 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 -2.2388 0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 2.3288 -0.2672 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5419 3.6256 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 4.6219 0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6562 3.7564 1.0392 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3974 2.3872 0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 3.8514 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 5.1682 2.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2148 5.4646 4.5225 P 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 4.3239 5.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0743 6.8279 4.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 6.0393 5.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 5.0427 -0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 2 0 8 2 1 0 10 11 1 0 10 4 1 1 10 14 1 0 11 12 1 0 12 13 1 0 13 15 1 1 14 13 1 0 15 16 1 0 16 17 1 0 17 20 1 0 17 18 2 0 19 17 1 0 12 21 1 6 M END

9,700

0.590452

5.772844

-0.824964

-6.33481

-0.900697

5.434114

-39,261.673315

6,931

CN[C@@H](C)[C@H](O)c1ccc(O)cc1

RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.8468 -0.2066 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 0.3027 -0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7423 -0.1048 0.9216 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1682 0.3175 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 -0.5978 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3834 -0.2189 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7926 1.1046 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8938 2.0394 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 1.6424 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 1.5439 2.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 0.3739 1.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -0.0703 -1.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -1.4957 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 3 11 1 1 4 5 2 0 5 6 1 0 7 6 2 0 7 10 1 0 8 7 1 0 9 4 1 0 9 8 2 0 12 2 1 0 13 12 1 0 M END

9,701

2.25285

-0.499651

0.664974

-5.621872

-0.318373

5.303499

-16,197.949013

6,934

Fc1ccccc1F

RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6266 -1.2423 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.0732 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 1.1758 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.2391 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 0.0708 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -1.1724 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 0.1682 0.0028 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 2.4273 -0.0067 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 4 1 0 M END

9,706

-1.907395

-1.243718

0.002177

-6.704885

-0.361911

6.342974

-11,720.179097

6,935

Oc1ccccc1F

RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6252 -1.2291 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -0.0654 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 1.1843 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 1.2307 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.0792 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -1.1630 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 0.1598 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 2.4246 -0.0858 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 M END

9,707

-0.770759

0.183854

0.023498

-6.122562

-0.100682

6.02188

-11,066.805356

6,936

Nc1ccc(F)c(Cl)c1

RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4004 -0.0795 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.1588 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 1.2308 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 0.0603 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7502 -1.1823 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -1.2687 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -2.5144 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 0.1604 -0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 2.4322 -0.0295 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 4 1 0 9 3 1 0 M END

9,708

-2.959078

-2.42961

-1.124159

-5.719833

-0.448988

5.270845

-23,032.430944

6,937

Nc1ccc(F)cc1F

RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3872 -0.0700 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 1.1701 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 1.2694 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 0.0654 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -1.1814 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -1.2278 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.4334 -0.0076 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 0.1491 -0.0317 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3319 2.4896 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 9 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 4 1 0 M END

9,709

-0.025556

2.203844

-1.161166

-5.586497

-0.195922

5.390575

-13,226.524867

6,938

CC(C)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 4.8173 1.7868 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 1.4100 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 1.5086 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -0.3254 -1.1637 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -0.2714 -2.4698 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9336 -1.5909 -3.2569 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8887 -1.5486 -4.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0320 -0.2757 -5.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1510 1.0127 -4.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1282 0.8421 -3.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 1.5793 -3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 2.7561 -3.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -0.1783 -6.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -1.5548 -3.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -1.8138 -3.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 1 6 5 1 0 7 14 1 1 7 6 1 0 8 7 1 0 8 9 1 0 9 11 1 1 9 10 1 0 10 5 1 0 11 12 1 0 8 13 1 6 6 15 1 6 M END

9,711

-0.1544

-1.77954

2.225432

-6.528011

0.57416

7.102171

-30,695.813329

6,940

Fc1nc(F)nc(C(F)(F)F)n1

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6115 1.1376 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 1.1928 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 -0.0093 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 -1.1862 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.0776 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.0349 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -2.2088 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -0.0331 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 2.4592 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 3.5091 -0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 2.5240 -1.0848 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 2.5299 1.0936 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 9 1 0 2 3 1 0 3 4 2 0 5 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 8 3 1 0 9 12 1 0 10 9 1 0 11 9 1 0 M END

9,713

0.37294

-0.457291

-0.001793

-8.998805

-2.6776

6.321205

-22,201.179362

6,942

FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)F)n1

RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6204 1.1255 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 1.2039 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 0.0200 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -1.1730 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 -1.1099 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.0057 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -2.4218 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -3.4809 0.0087 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -2.4756 1.1007 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -2.4793 -1.0777 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 -0.0077 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 1.2242 -0.0027 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -0.6647 1.0777 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -0.6543 -1.1009 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 2.4310 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 3.4971 0.0012 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 2.4804 -1.0931 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 2.4798 1.0852 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 9 1 0 8 7 1 0 10 7 1 0 11 12 1 0 11 3 1 0 11 13 1 0 14 11 1 0 15 1 1 0 15 16 1 0 15 18 1 0 17 15 1 0 M END

9,715

0.162837

0.095788

0.003703

-8.944382

-3.189174

5.755208

-35,142.07771

6,943

F[As](F)c1ccccc1

RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3460 -0.1167 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 1.1442 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6143 1.2630 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 0.1218 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.1425 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -1.2586 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 0.3460 -0.3218 As 0 0 0 0 0 3 0 0 0 0 0 0 3.7637 0.1887 1.3826 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 -1.3294 -0.7404 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 9 7 1 0 M END

9,716

-2.605945

1.279285

-0.990179

-7.208296

-1.357848

5.850448

-72,572.751586

6,944

[N][N]c1ccccc1

RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.3577 -0.0738 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.1863 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.2864 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.0789 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -1.2026 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.2572 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.1559 -0.1187 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8546 0.2186 -0.1600 N 0 0 0 0 0 1 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 M RAD 2 7 2 8 3 M END

9,718

0.219981

0.012022

-0.007878

-12.473699

-8.057291

4.416408

-9,274.92488

6,945

O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1

RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6365 2.6553 -3.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.2502 -4.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 1.0277 -5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 0.2194 -4.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9095 0.6234 -3.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 1.8517 -2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 2.3405 -1.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 1.7369 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 0.6549 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 2.5032 0.7489 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 2.1981 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 1.0285 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 0.7874 3.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 1.7208 4.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 2.8851 4.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1755 3.1223 2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 1.4834 5.9145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4588 -0.4937 3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3995 -1.2339 2.3411 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 -1.2623 4.4740 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 -0.2477 3.7147 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3482 0.5049 -6.8977 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 18 1 0 13 14 2 0 14 17 1 0 15 14 1 0 16 15 2 0 18 21 1 0 18 20 1 0 19 18 1 0 22 3 1 0 M END

9,719

3.358944

5.984581

0.048242

-6.081745

-1.102061

4.979683

-52,887.611861

6,946

O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1

RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 0.9733 1.0849 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 1.6360 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 1.2832 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 0.4127 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -0.1395 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 0.1949 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -1.0547 -0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -1.3260 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -2.5054 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -2.8194 -2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 -1.9562 -3.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -0.7784 -3.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -0.4603 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -2.2872 -4.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -3.3238 -4.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -1.5124 -5.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 1.8092 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1326 3.0362 2.6102 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 1.8965 3.3508 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 1.0026 3.3230 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 17 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 15 1 0 14 11 1 0 16 14 2 0 17 20 1 0 17 19 1 0 18 17 1 0 M CHG 2 14 1 15 -1 M END

9,720

3.037819

0.293902

2.879033

-6.106235

-2.244939

3.861296

-28,849.360629

6,947

O=C(CF)Sc1ccccc1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.9607 0.0104 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 1.2070 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 1.1860 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -0.0395 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.2413 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 -1.2102 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -0.0326 0.7580 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -0.9215 2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -1.4981 2.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.8288 3.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -1.7671 4.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END

9,721

-0.178586

1.675363

-1.700196

-6.699443

-0.878928

5.820515

-24,008.669169

6,948

O=C(Nc1ccccc1)OCC(F)(F)F

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -1.7951 -0.4757 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.6890 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -1.7463 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -0.5598 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 0.6627 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 0.7017 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -0.5186 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.5554 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 -2.7330 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 -1.0410 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -1.9600 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -1.7271 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 -0.4881 -2.0070 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -2.6132 -2.1255 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -1.8827 -2.7827 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 10 1 0 8 7 1 0 9 8 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 12 1 0 M END

9,722

-0.417637

1.832581

1.688844

-6.163379

-0.269393

5.893986

-23,198.408831

6,950

O=C(CF)Nc1ccc([N+](=O)[O-])cc1

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0822 0.3332 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.5192 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 1.4624 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 0.2443 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.9460 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -0.9066 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 -2.0617 -0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -3.3757 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -3.7977 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -4.3592 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -3.7072 -0.6416 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 2.7116 0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 3.7699 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 2.6319 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 3 12 1 0 5 4 1 0 6 5 2 0 7 8 1 0 7 6 1 0 8 9 2 0 10 8 1 0 11 10 1 0 12 14 1 0 13 12 2 0 M CHG 2 12 1 14 -1 M END

9,726

-4.368975

-3.917352

-0.784404

-6.90625

-2.400044

4.506205

-20,245.127095

6,951

CNCCc1ccc(O)cc1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9885 -0.1629 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 0.0442 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 1.0516 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 1.2197 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 2.2959 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 3.6253 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 4.6308 -2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 4.3175 -3.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 2.9957 -4.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 2.0059 -3.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 5.2554 -4.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 2 0 5 4 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 8 1 0 M END

9,727

-0.314501

0.396572

0.268085

-5.78514

0.035375

5.820515

-13,081.741691

6,956

Oc1ccc(F)cc1

RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7687 1.1680 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 1.2450 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.0705 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.1771 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -1.2507 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -0.0806 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 -0.0905 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 0.1469 0.0413 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 M END

9,732

-1.341011

-1.429865

-0.04161

-5.945688

-0.307489

5.638199

-11,066.772444

6,957

CC(C)CNC(=O)CF

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9843 1.1063 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 0.7468 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 2.0038 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -0.2130 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 0.3295 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -0.0937 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.9551 2.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 0.5940 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 1.5420 0.8896 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 2 0 9 8 1 0 M END

9,733

-0.273614

1.367205

-1.738603

-6.840942

0.696611

7.537554

-12,672.191008

6,958

O=C(O)CCCCCF

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.4722 0.0109 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -0.9204 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -1.2880 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.1288 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.9247 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.3582 -1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 0.3774 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 1.2468 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 0.5676 2.4840 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 1 1 0 7 8 1 0 8 9 1 0 M END

9,736

0.368527

-3.110231

-0.022287

-7.447756

0.220412

7.668168

-13,212.639279

6,960

CC(C)NP(=O)(F)NC(C)C

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.6862 -1.7787 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -1.6799 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 -1.3000 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -0.7427 2.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -0.9240 1.6617 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -2.3231 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -0.1736 0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 1.2720 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 2.0635 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 1.8511 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 0.0331 2.5375 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 11 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 10 1 0 8 7 1 0 8 9 1 0 M END

9,738

-2.511542

3.564073

-1.210996

-6.666789

1.488463

8.155252

-23,518.411475

6,962

N#CCC(=O)O

RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1268 0.0046 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -1.2652 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -2.2982 0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 0.1830 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 1.1916 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.8214 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 3 0 4 6 1 0 5 4 2 0 M END

9,740

-1.536936

0.294887

-0.881888

-8.128041

-0.497968

7.630072

-8,743.167568

6,964

Nc1cccc(F)c1

RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7557 1.1610 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 1.2479 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 0.0800 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -1.1691 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -1.2145 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -0.0749 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -2.4276 -0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 0.1577 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 8 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 M END

9,742

1.994998

1.311485

-1.1204

-5.61643

0.127894

5.744323

-10,526.34741

6,966

CCOC(=O)CC(=O)CF

RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.9494 2.1449 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 1.2432 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 1.8620 -1.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 2.7043 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 2.9723 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 3.3074 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 3.9015 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 5.0690 -1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 2.9495 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 1.6271 -0.3627 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 7 1 0 6 4 1 0 7 9 1 0 8 7 2 0 10 9 1 0 M END

9,744

-1.154498

-1.887279

-0.998058

-7.118498

-0.892533

6.225965

-15,226.581619

6,967

Fc1cc(F)cc(F)c1

RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6982 1.2225 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 1.1859 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -0.0007 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -1.1864 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -1.2213 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 0.0010 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 0.0019 -0.0014 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 -2.3517 0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 2.3504 0.0004 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 9 1 0 4 3 2 0 4 8 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 M END

9,745

0.000564

-0.00001

0.000368

-7.094008

-0.367354

6.726654

-14,420.581307

6,968

Fc1ccccn1

RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -0.6181 -1.2574 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -0.0857 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.1350 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 1.2463 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 0.1235 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -1.1625 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 0.2453 0.0418 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 5 7 1 0 5 4 2 0 6 5 1 0 M END

9,746

-2.344694

-2.056567

-0.058169

-7.094008

-0.889812

6.204196

-9,456.65724

6,970

NC(=O)NCCC[C@H](N)C(=O)O

RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.1494 0.1495 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -1.0424 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -2.4235 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0009 -2.7948 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -1.9851 1.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2247 -4.1128 1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -3.5418 -1.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 0.2148 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.3058 -1.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -0.8055 -2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -1.9550 -1.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -0.5344 -3.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 6 1 0 4 5 2 0 3 7 1 6 8 1 1 0 9 8 1 0 10 11 2 0 10 9 1 0 12 10 1 0 M END

9,750

3.422497

3.75479

-5.926612

-6.533454

0.78913

7.322584

-17,045.992474

6,971

O=C(CF)OCCOC(=O)CF

RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.0655 0.0442 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 0.3943 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -0.4062 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 0.1327 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 1.2400 3.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 -0.8111 4.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -1.9850 4.2791 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 0.3300 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 1.6216 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 2.5172 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 1.8662 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 0.7028 0.7248 F 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 7 6 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 12 1 0 M END

9,751

-0.848597

-0.348334

-0.095016

-7.684495

-0.234018

7.450477

-19,973.6488

6,972

O=[N+]([O-])CCCCF

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9820 0.0296 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 1.1218 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 2.5454 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 2.7599 -0.5595 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -0.0514 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -1.2232 0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -2.2989 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -1.0313 2.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 1 0 2 1 1 0 4 3 1 0 5 6 1 0 6 8 1 0 7 6 2 0 M CHG 2 6 1 8 -1 M END

9,752

-3.044846

2.679719

-2.140333

-7.809668

-1.711596

6.098071

-12,576.604531

6,973

FCCCCF

RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.3010 0.0458 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 1.3414 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 2.2721 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 1.6337 2.0695 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -0.8845 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.2457 -1.2744 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 1 1 0 6 5 1 0 M END

9,753

0.001017

-0.000473

0.000803

-8.631451

2.699369

11.330821

-9,712.067805

6,975

CC(=O)NCCCCF

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9439 -2.2247 3.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.7889 2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -0.9629 2.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 -2.3699 1.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -2.1154 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 -3.1005 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -2.8094 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5501 -3.8130 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0666 -5.0952 -0.7745 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 8 1 0 M END

9,757

-1.384066

-1.043697

-1.331525

-6.571549

0.919745

7.491294

-12,672.198092

6,976

CC(=O)OCCCCF

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.1903 -0.6943 2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -0.4977 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 0.1086 3.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -1.1027 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -1.0095 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 -2.1018 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 -2.0633 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 -3.1793 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0952 -4.4177 1.7251 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 5 6 1 0 7 6 1 0 7 8 1 0 9 8 1 0 M END

9,758

0.055975

0.382033

-0.897425

-7.349795

0.367354

7.717149

-13,212.790553

6,977

CC(=O)SCCCCF

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.7039 -0.6999 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -0.0657 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -0.1072 0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 0.7298 -1.4168 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 1.2549 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 2.0402 -2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 2.5022 -2.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 3.3146 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 4.4521 -4.0172 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M END

9,759

0.29799

-1.219143

-0.693261

-6.838221

-0.413613

6.424608

-22,000.993102

6,978

CCCCCCF

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.5008 0.3965 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 0.0187 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 1.0603 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 0.6865 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4210 1.7268 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 1.3369 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1522 0.1359 -0.8199 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 6 1 0 M END

9,760

-0.581532

1.312363

0.694511

-8.291309

2.487121

10.77843

-9,151.519423

6,981

OCCOCCF

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2139 -0.1430 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 0.9640 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 0.9294 -0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 1.8181 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 1.6697 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 2.5384 -1.9974 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -1.4129 -0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 1 1 0 M END

9,763

0.46633

1.118871

0.368459

-7.257276

1.812278

9.069555

-11,104.766993

6,983

FCCCCCCBr

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.0159 -0.3859 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -1.4383 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -1.0345 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 0.2022 3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 -0.0491 4.3748 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.0156 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 0.9349 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 1.2429 -2.5615 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 1 1 0 7 6 1 0 8 7 1 0 M END

9,765

0.425674

-0.57412

-0.42633

-7.496737

-0.212249

7.284488

-79,173.996119

6,984

N#CCCCCCF

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.1262 0.0078 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -0.0474 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 0.0180 -1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -0.0510 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -0.1079 -4.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 -0.0478 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 0.0323 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 1.2254 2.3886 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 3 0 6 7 1 0 7 8 1 0 M END

9,767

1.843064

-1.138518

3.039985

-8.596077

0.938793

9.534869

-10,591.672989

6,985

OCCCCCCF

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9754 -0.0378 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.3571 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 1.4026 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 2.7876 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 2.7601 0.6624 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -0.0903 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -1.4809 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -1.5400 -0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 1 1 0 7 8 1 0 7 6 1 0 M END

9,768

0.896411

0.790506

-1.049212

-7.175642

1.980989

9.156631

-11,197.898025

6,986

O=CCCCCCF

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.2970 0.1798 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.8860 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 1.4949 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 0.4900 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.7060 1.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.4203 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -1.0791 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 -0.1376 -2.8046 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 6 1 1 0 7 6 1 0 8 7 1 0 M END

9,769

0.389468

1.491219

1.047686

-6.952509

-0.612256

6.340253

-11,165.190653

6,987

COCCCCCF

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9584 0.1026 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 0.0969 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -0.0354 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -0.0283 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -0.1532 2.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 -0.1488 2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 -0.2901 4.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5970 -1.4944 4.8292 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END

9,770

-0.304192

1.239164

0.040076

-6.8355

2.459909

9.295409

-11,197.814427

6,989

NCC(F)(F)F

RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0357 0.1789 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 1.3178 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.4413 0.4313 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 1.6060 0.2368 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 1.0385 1.9186 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -0.0788 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 2 5 1 0 3 2 1 0 4 2 1 0 M END

9,773

0.937432

-1.500306

-2.363929

-6.949788

1.804115

8.753903

-11,779.592312

6,990

C[C@H](O)C(F)(F)F

RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0411 0.1365 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.0652 0.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0905 -0.9664 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -2.1425 -1.0972 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -0.3624 -2.2559 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 -1.2377 -0.8874 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 1.1551 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 3 6 1 0 3 2 1 0 4 3 1 0 5 3 1 0 M END

9,774

-1.686755

0.66332

0.160284

-7.940282

1.844932

9.785214

-13,390.052755

6,992

OCC(F)(F)C(F)(F)C(F)(F)F

RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4621 1.3802 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 -0.0195 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -0.4906 -1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 0.0470 -3.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 -0.4675 -2.8907 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 1.3907 -3.0012 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -0.2908 -4.2775 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 -0.0959 -2.3415 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.8396 -2.0428 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -0.9363 0.2858 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -0.0563 -0.2949 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.7371 1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 11 1 0 2 1 1 0 2 10 1 0 3 2 1 0 4 6 1 0 4 5 1 0 4 3 1 0 7 4 1 0 8 3 1 0 9 3 1 0 M END

9,776

-0.585851

1.190589

-0.518513

-8.111714

0.998658

9.110372

-25,260.707973

6,993

O=C(O)C(F)(F)C(F)(F)C(F)(F)F

RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 1.0507 0.2220 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 0.2839 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.2421 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 1.5367 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 2.7973 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 2.9095 0.0282 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 3.8861 -1.8976 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 2.7138 -1.5552 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 1.7733 -1.7739 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.3345 -3.1034 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -0.7876 -1.6845 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 0.0648 -1.0399 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 0.0982 1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 13 1 0 3 1 1 0 4 9 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 5 1 0 8 5 1 0 10 4 1 0 11 3 1 0 12 3 1 0 M END

9,777

-2.749497

-0.013896

-0.530737

-8.38927

-1.178253

7.211017

-27,275.017049

6,994

FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 -0.4525 0.9505 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 0.3353 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -0.9907 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 -2.2386 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 -2.8848 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -4.0856 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 -5.3145 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -5.6815 -0.3604 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -5.0400 0.4788 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -6.3319 1.6305 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -3.6285 2.3861 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 -4.5173 1.9666 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 -1.9539 1.3300 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -3.2982 -0.3591 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -3.1734 -1.2150 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.9122 0.4971 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -1.3650 -2.1235 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -0.6826 -1.8402 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 0.1637 -0.1035 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 1.2265 -1.5944 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 2.2080 0.7622 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 0.2249 1.6673 F 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 1 22 1 0 2 19 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 4 16 1 0 5 13 1 0 5 6 1 0 6 12 1 0 6 11 1 0 7 6 1 0 7 10 1 0 8 7 1 0 9 7 1 0 14 5 1 0 15 4 1 0 17 3 1 0 18 3 1 0 20 2 1 0 M END

9,778

1.225415

0.063019

-0.151579

-9.564802

0.195922

9.760724

-48,025.397636

6,995

OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 -1.9800 -1.6047 -3.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -1.4730 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -1.9958 -4.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -1.6660 -4.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -1.9342 -2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -3.4095 -2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -3.6530 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 -2.9999 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -3.5209 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 -4.7858 0.4745 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 -2.7214 0.9488 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -3.2130 -1.6749 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 -1.6651 -0.4862 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 -3.2394 0.0114 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -4.9991 -0.8440 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -4.0086 -2.2809 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 -4.0410 -3.2755 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 -1.4353 -3.0269 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -1.2341 -1.7771 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -2.3529 -5.0961 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -0.3401 -4.3368 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -3.3379 -4.3149 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -1.4361 -5.3822 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -0.1810 -2.8376 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -2.2059 -1.9662 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -1.2644 -2.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 26 1 0 2 24 1 0 2 25 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 5 19 1 0 6 16 1 0 6 7 1 0 7 15 1 0 7 8 1 0 7 14 1 0 8 13 1 0 8 9 1 0 9 11 1 0 10 9 1 0 12 8 1 0 17 6 1 0 18 5 1 0 20 4 1 0 21 4 1 0 22 3 1 0 23 3 1 0 M END

9,779

-1.588096

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8.419203

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6,997

C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO

RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 4.5366 2.7033 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 1.2666 1.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6526 0.3934 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -1.0833 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4660 -1.7341 0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6140 -2.1084 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7951 -2.7831 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 -3.9736 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8163 -5.2061 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 -6.4003 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -7.5126 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -6.1760 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 -4.9588 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2152 -3.6959 -0.5929 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0255 -2.9500 0.1323 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8371 -2.6025 -0.8188 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0978 -1.3028 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -1.0631 1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3726 0.4160 1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6038 0.5530 2.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 0.2766 3.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 1.0989 2.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 2.3623 1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.7632 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -2.1108 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -3.7103 -0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -3.9002 1.0733 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8302 -2.8231 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 6 5 4 1 0 5 6 1 1 7 6 1 0 8 9 2 0 8 7 1 0 10 11 2 0 10 9 1 0 12 10 1 0 13 12 2 0 13 14 1 0 14 28 1 6 14 15 1 0 14 8 1 0 15 5 1 0 15 27 1 1 16 17 1 0 16 15 1 0 17 18 1 0 18 19 1 0 18 25 1 1 18 4 1 0 19 24 1 6 19 2 1 0 19 20 1 0 20 21 2 0 22 20 1 0 23 22 1 0 16 26 1 1 M END

9,782

-0.811355

7.394335

0.596304

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-1.488463

4.816415

-36,237.527157

6,998

COC(=O)C(F)(F)C(F)(F)F

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1232 -0.2248 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -0.1751 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.0448 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 2.0847 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 0.9502 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.4357 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 -0.8664 -2.0621 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 1.1186 -2.8536 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 0.6167 -2.2017 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 2.1798 -0.3947 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.1139 0.3753 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 5 10 1 0 5 3 1 0 5 11 1 0 6 5 1 0 7 6 1 0 8 6 1 0 9 6 1 0 M END

9,783

-2.158372

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0.274198

-8.315799

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7.36068

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7,000

CCC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O

RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0535 -0.1315 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 0.0771 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -1.1672 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -0.6753 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 0.3844 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 -1.5516 0.7653 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -2.6647 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 -3.3408 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -2.9086 1.4112 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -2.1678 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -2.3817 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -1.8892 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -1.2816 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.8846 -3.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -3.1182 -4.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -3.7338 -3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -3.1216 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -3.7631 -5.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 10 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 9 7 1 0 10 11 2 0 10 9 1 0 12 3 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 12 1 0 18 15 1 0 M END

9,785

0.666645

0.463877

-2.092593

-6.288551

-1.425877

4.862675

-23,808.546796

7,002

C=C(C#N)C(F)(F)F

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0571 0.0558 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -0.0609 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -1.0401 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -1.8314 1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 0.8348 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 1.5262 -0.1573 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 0.1071 -1.7905 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 1.7151 -1.5640 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 2 3 1 0 3 4 3 0 5 6 1 0 5 2 1 0 7 5 1 0 8 5 1 0 M END

9,789

-3.318616

1.385555

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-8.465462

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6.31032

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7,006

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]2(C)[C@@H]1C(=O)CO

RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 0.7797 -0.7501 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.5622 -0.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3149 -1.0256 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 0.1724 0.9824 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2688 0.1350 1.3165 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5479 -0.9818 2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0193 -1.0410 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4736 0.3066 3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 0.4802 4.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 1.7934 5.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8745 1.9221 6.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 2.9430 4.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6770 2.7968 2.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 1.4613 2.2938 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8053 1.4963 1.8052 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5185 2.6454 0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4701 2.2629 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 1.4703 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4321 0.8981 -0.9931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3143 1.7769 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.9833 -0.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 2.4417 -2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 3.2304 -3.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 2.3414 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 3.8602 1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 1.8129 2.9767 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2870 1.2243 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 4 3 1 6 4 5 1 0 5 15 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 10 1 0 13 12 2 0 14 27 1 6 14 13 1 0 14 8 1 0 15 14 1 0 15 26 1 1 16 25 1 1 16 15 1 0 17 18 1 0 17 16 1 0 18 4 1 0 18 24 1 1 19 2 1 0 19 18 1 0 19 20 1 1 20 21 2 0 22 20 1 0 23 22 1 0 M END

9,793

0.825955

-4.430756

-3.779317

-6.446377

-1.638125

4.808252

-34,190.996229

7,007

CCOC(=O)C(F)(F)F

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.8933 -0.7388 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -1.0861 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 0.1167 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 0.7092 2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 0.3623 2.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 1.9571 2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 2.8164 1.7994 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 1.6039 3.5032 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 2.5798 3.5087 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 8 1 0 6 9 1 0 7 6 1 0 M END

9,794

-0.724101

-2.004533

-2.049767

-8.206954

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7.439593

-16,474.051613

7,008

O=[N+]([O-])c1ccccc1C(F)(F)F

RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.5943 -1.1983 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -0.0117 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 1.2091 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 1.2333 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 0.0501 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -1.1625 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 0.0037 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 0.8863 0.6313 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -1.2237 0.1497 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.2341 -1.4499 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 2.5737 -0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 3.4750 0.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 2.7073 -0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 7 9 1 0 7 8 1 0 10 7 1 0 11 4 1 0 11 12 1 0 13 11 2 0 M CHG 2 11 1 12 -1 M END

9,795

-3.985072

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0.322202

-7.785177

-2.609572

5.175605

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7,012

C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@]1(O)C(=O)CO

RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 0.8637 0.7402 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -0.0492 1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3198 0.8272 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 0.3211 1.0073 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9472 0.5574 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1835 2.0278 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 2.2098 2.3377 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6076 1.8098 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5802 2.6765 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6734 2.3645 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5214 3.1950 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7003 0.9398 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 0.3509 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4665 0.3979 0.6855 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9425 0.0807 0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6476 -1.4092 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1707 -1.6644 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.1679 0.7484 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6509 -1.0874 0.3687 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4619 -0.6181 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.5160 -1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -1.6343 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -2.9251 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -2.2966 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -2.0568 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4767 -1.8412 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0442 -0.6204 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 3.5343 2.7332 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 5 1 0 4 3 1 1 5 6 1 6 6 7 1 0 7 28 1 6 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 10 1 0 13 12 1 0 13 14 1 0 14 8 1 0 14 27 1 1 15 14 1 0 15 5 1 0 15 16 1 1 17 16 1 0 17 18 1 0 18 4 1 0 18 25 1 1 19 20 1 0 19 24 1 6 19 18 1 0 19 2 1 0 21 20 2 0 22 23 1 0 22 20 1 0 16 26 1 6 M END

9,799

-3.525323

-6.137177

0.077475

-6.193311

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4.889886

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7,014

C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1

RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 5.5622 -4.7126 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -3.9473 0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2571 -4.8876 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -5.5382 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -6.8288 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -7.4173 3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -6.7232 4.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -5.4395 4.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -4.8554 3.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -2.8376 1.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2987 -1.6937 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 -0.5807 1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 0.7266 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 1.8427 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9013 1.9943 2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 2.9874 3.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 3.8519 3.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 3.7144 2.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 2.7186 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 0.5825 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8871 1.3835 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 1.3160 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1124 0.4386 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7359 -0.3665 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4389 -0.2950 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 10 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 0 11 10 1 0 11 12 1 0 13 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 14 1 0 19 18 2 0 20 25 1 0 20 13 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END

9,801

0.698004

-0.20288

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-5.752487

-0.14422

5.608266

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7,015

O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)C(F)(F)F)ccc1-2)C(F)(F)F

RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.3082 1.7713 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 0.6442 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -0.6015 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -1.7828 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -1.7315 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -0.4873 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 0.7069 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 -0.3640 -0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 -1.3507 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 -2.5550 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 -0.8177 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 0.5422 -0.2439 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8976 -1.2819 -1.2825 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8995 -1.2232 0.8908 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -0.3611 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 1.0301 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 1.5588 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.6653 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 -0.7228 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 -1.2413 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 1.0991 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 2.3726 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 3.4095 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 2.4511 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 1.2233 -0.1326 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 3.0837 -1.2590 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1700 3.1273 0.9146 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 16 1 0 2 3 2 0 3 15 1 0 3 4 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 9 1 0 8 6 1 0 9 10 2 0 11 9 1 0 11 14 1 0 12 11 1 0 13 11 1 0 15 20 2 0 16 15 1 0 17 16 2 0 17 18 1 0 18 19 2 0 19 20 1 0 21 18 1 0 22 24 1 0 22 21 1 0 23 22 2 0 24 25 1 0 24 27 1 0 26 24 1 0 M END

9,802

1.245991

-0.113396

0.061406

-5.787862

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4.212322

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7,016

Fc1c(F)c(F)c(F)c(F)c1F

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6889 1.2075 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -0.0007 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 -1.2072 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -1.2063 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 0.0011 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 0.0019 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -2.3628 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -0.0016 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 2.3632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 2.3649 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 3 2 0 4 5 1 0 5 8 1 0 6 5 2 0 6 1 1 0 7 6 1 0 9 4 1 0 10 3 1 0 11 2 1 0 12 1 1 0 M END

9,805

0.000002

0

0.000079

-7.333468

-0.810899

6.522569

-22,520.057786

7,020

O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl

RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7345 1.0877 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 1.1001 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -0.1029 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -1.3071 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -1.3586 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -0.1232 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -0.0221 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 0.8293 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 -0.7530 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -2.8573 -0.0330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -2.5280 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.5069 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -3.4410 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 2.4078 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 3.4157 0.5026 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 2.3349 0.7500 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 2.7358 -1.2410 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 4 11 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 5 1 0 11 12 1 0 13 11 2 0 14 2 1 0 14 15 1 0 14 16 1 0 17 14 1 0 M CHG 4 7 1 9 -1 11 1 12 -1 M END

9,809

0.940524

1.661731

0.099217

-8.345732

-3.265366

5.080366

-39,125.753943

7,021

CN(C)CCN(Cc1ccc(F)cc1)c1ccccn1

RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 5.7013 1.7530 3.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 0.8043 2.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 1.5070 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 -0.1521 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5025 -1.3960 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1898 -2.4286 2.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 -3.4496 3.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -4.4881 2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6653 -5.3962 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -6.3533 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 -6.3969 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -5.5177 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 -4.5640 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 -7.3251 -0.1356 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5666 -2.4763 2.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3951 -1.4378 2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7697 -1.5631 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3181 -2.6901 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4256 -3.6466 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0966 -3.5612 3.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 15 1 0 6 7 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 0 15 20 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 20 19 1 0 M END

9,810

0.443674

2.920135

0.40876

-5.33071

-0.364633

4.966078

-24,104.436366

7,022

Fc1ccc(-c2ccc(F)cc2)cc1

RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7278 1.1406 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.2385 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 0.0758 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -1.1727 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -1.2516 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -0.1015 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 -0.1952 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 0.7697 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 0.6913 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 -0.3705 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 -1.3473 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -1.2510 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9654 -0.4551 -0.5374 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 0.1616 0.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 14 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 7 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 10 1 0 M END

9,811

-0.000328

-0.000512

0.000886

-6.073581

-0.748313

5.325268

-18,007.74544

7,023

CC(=O)Nc1ccc(-c2ccc(F)cc2)cc1

RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.8980 0.6895 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.4671 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -0.0951 -2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 0.9511 -0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 0.9108 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 0.3465 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 0.3550 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 0.9099 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.4694 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 1.4717 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 0.9071 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 1.9992 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8559 2.0045 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6013 0.9023 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0093 -0.1975 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6317 -0.1876 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9356 0.9001 1.4324 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 11 1 0 8 9 2 0 10 9 1 0 11 12 2 0 12 13 1 0 14 17 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 M END

9,812

-2.80857

1.498084

2.410196

-5.687179

-0.808178

4.879001

-20,967.903902

7,024

CC(=O)Nc1cc(Cl)ccc1F

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1065 1.9099 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.0771 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -0.1038 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 1.7671 0.5018 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 1.2831 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 2.1959 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1699 1.8509 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5560 0.5401 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -0.3754 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 -0.0320 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -2.0289 0.0057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 3.4682 1.2202 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 12 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 9 1 0 M END

9,813

-0.457417

3.794912

0.952791

-6.307599

-0.800015

5.507584

-27,186.728232

7,025

FC(F)(F)c1ccc2nc(C(F)(F)F)[nH]c2c1

RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0911 -0.7080 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -0.7070 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 0.7122 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 1.4410 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 0.7026 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 1.4640 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 0.6511 0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 2.2735 -1.0723 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 2.2654 1.0959 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 1.0840 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -0.0821 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -1.1680 -0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 -0.0553 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 1.2334 -0.0088 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -0.6580 -1.0948 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 -0.6593 1.0747 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 10 1 0 8 7 1 0 9 7 1 0 11 4 1 0 12 13 2 0 12 11 1 0 13 3 1 0 14 15 1 0 14 12 1 0 14 17 1 0 16 14 1 0 M END

9,814

-0.676757

1.820855

-0.003613

-6.919855

-1.52928

5.390575

-28,679.062837

7,026

FC(F)(F)/C=C(/Cl)C(F)(F)F

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1647 -0.0944 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -0.7359 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 -1.3458 2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -0.7564 3.3602 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -2.6579 2.3411 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -1.2088 2.3906 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -0.9453 0.8600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 0.1964 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 0.8842 -1.1495 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0752 0.9512 1.0146 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -0.9222 -0.0508 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 5 1 0 3 6 1 0 3 4 1 0 7 2 1 0 8 1 1 0 8 10 1 0 9 8 1 0 11 8 1 0 M END

9,815

-1.095634

0.382711

-1.049588

-8.29403

-1.877586

6.416445

-32,986.772962

7,028

FC(F)(F)c1cccc(Br)c1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7611 1.1961 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 1.2843 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.1161 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -1.1394 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -1.2035 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -0.0466 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -2.9183 -0.0082 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 0.1671 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 1.4335 -0.1663 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -0.4610 0.9060 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -0.4492 -1.2618 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 3 1 0 8 10 1 0 9 8 1 0 11 8 1 0 M END

9,817

-1.658814

1.526952

0.08505

-7.085845

-1.118388

5.967457

-85,513.567831

7,029

FC(F)(F)c1ccccc1C(F)(F)F

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.5934 -1.2273 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -0.0683 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 1.1764 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 1.2918 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.1193 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.1261 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 0.0316 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 1.2037 -0.2541 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -0.6279 0.8947 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 -0.6902 -1.2732 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.6950 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 3.6279 -0.1539 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 2.9638 0.8689 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 2.9010 -1.3107 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 1 0 10 7 1 0 11 12 1 0 11 4 1 0 11 13 1 0 14 11 1 0 M END

9,818

-3.266826

-2.028808

0.228979

-7.670889

-1.346964

6.323926

-24,662.031789

7,033

O=[N+]([O-])c1ccc(O)c(F)c1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3986 -0.0636 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 1.1724 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 1.2562 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 0.0655 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -1.1705 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -1.2188 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -2.5233 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -2.5411 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -3.5251 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 0.1557 -0.2240 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 2.4177 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 11 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 10 4 1 0 M CHG 2 7 1 8 -1 M END

9,825

-0.167682

5.139099

0.275518

-6.987884

-2.41365

4.574234

-16,631.450214

7,034

NC[C@@H](O)c1ccc(F)cc1

RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.1676 1.1531 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.1463 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -0.0255 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.1742 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -1.1467 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 0.0090 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 0.0320 0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6760 0.2103 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -1.0592 -2.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 -1.1392 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -0.0411 -0.0671 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 7 10 1 6 8 7 1 0 9 8 1 0 11 3 1 0 M END

9,827

-1.191987

0.898267

-2.96218

-6.389233

-0.225854

6.163379

-14,712.321649

7,036

O=C(CF)Oc1ccccc1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.6403 0.0561 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.1921 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.0667 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -0.2021 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 -1.3501 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -1.2070 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -0.2373 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -1.0544 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -1.8389 -2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -0.8890 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 0.0828 -0.4754 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 M END

9,829

-0.51079

0.153024

0.33024

-6.710328

-0.557833

6.152494

-15,220.494733

7,037

O=C(Nc1ccc(Cl)cc1)C(F)(F)F

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6834 1.1659 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 1.3185 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 0.1942 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -1.0705 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -1.2259 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -0.1014 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -0.1739 -0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 -1.2760 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -2.4292 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -0.9605 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2089 0.3667 -0.4033 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 -1.3424 -1.7339 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 -1.6166 0.4192 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 0.3774 0.1449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 14 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 10 13 1 0 12 10 1 0 M END

9,830

-0.278839

2.870268

0.366651

-6.519848

-1.28982

5.230028

-32,587.534496

7,040

O=C(CF)Nc1ccc(F)cc1

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.5429 1.1055 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.9189 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 1.4910 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 0.2783 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -0.5369 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -0.1233 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.8922 -1.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -2.1074 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -2.7839 -2.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -2.6282 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 -1.7423 -1.2981 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 2.2754 0.2602 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 12 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 M END

9,833

-2.424534

0.40293

0.386907

-6.089908

-0.506132

5.583776

-17,380.573585

7,043

Fc1ccc(SCc2ccc(Cl)cc2)cc1

RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5899 0.6347 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 0.9335 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 0.8020 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 0.3801 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.0856 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 0.2024 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -0.1044 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 1.4345 0.3119 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 0.8046 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 0.2900 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 -0.1748 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0068 -0.1143 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3903 0.3947 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0785 0.8567 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2761 -0.5594 -0.0926 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 1.1706 0.1095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 16 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 12 1 0 M END

9,836

-1.22311

-1.547826

-0.356958

-6.345695

-0.897976

5.447719

-39,718.512617

7,046

CC(C)OC(=O)CF

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.8291 -0.3947 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -0.3583 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.7885 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 1.0175 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 1.4363 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 0.7863 2.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 2.8759 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 3.4583 0.2001 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 7 1 0 5 6 2 0 8 7 1 0 M END

9,839

-0.284493

-0.749827

-0.757258

-7.5049

0.168711

7.673611

-12,142.91924

7,049

C=CCOC(=O)CF

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.2862 1.6659 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 0.5173 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 0.4210 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -0.0527 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 -1.3760 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -2.1986 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -1.7897 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -0.7307 -2.7816 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 5 4 1 0 5 6 2 0 7 5 1 0 8 7 1 0 M END

9,842

-0.556745

0.66966

0.329332

-7.431429

-0.097961

7.333468

-12,109.055757

7,051

C=COCC(F)(F)F

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.3598 -2.4195 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -3.0305 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 -2.4670 -1.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.0631 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 -0.6532 -1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8795 -1.1892 -2.7205 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 0.6926 -1.7505 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -1.0172 -0.5551 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 5 8 1 0 6 5 1 0 7 5 1 0 M END

9,844

-2.082564

0.058865

0.103418

-6.64502

0.748313

7.393333

-14,426.075036

7,053

O=C(CCCCCBr)OCCF

RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.0515 0.2737 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 1.1828 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 1.1707 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 2.0698 2.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 2.7661 3.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 1.9981 3.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 2.8087 4.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 4.2306 3.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 4.2473 3.0577 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.2850 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -0.6231 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -0.6247 -2.0939 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 4 5 2 0 6 7 1 0 8 7 1 0 9 8 1 0 10 1 1 0 11 10 1 0 12 11 1 0 M END

9,846

-2.33971

-0.580128

1.457107

-7.447756

-0.176874

7.270882

-85,374.853102

7,054

FC/C=C/CF

RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8264 -0.1816 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.9957 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.2226 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 2.3995 -2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 3.2196 -2.2100 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -1.0018 0.4198 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 M END

9,847

0.000177

-0.00035

-0.000482

-6.941624

0.446267

7.387891

-9,678.447113

7,056

CCCCCCC(F)F

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.1588 -0.2741 -1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -0.0343 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 0.9279 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 1.1811 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 2.2015 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 1.7364 3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 2.7120 4.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 3.9168 3.8436 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 2.2313 5.1487 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 9 1 0 8 7 1 0 M END

9,849

1.627521

-1.027734

-0.870689

-8.498116

2.361948

10.860064

-12,921.874026

7,061

C#CCCCCCCF

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 3.9202 -0.2735 -5.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -0.0549 -4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 0.2197 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -0.7944 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -0.6764 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -1.1354 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 -1.0319 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2630 -2.0332 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -3.3327 -1.5627 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 5 1 0 7 8 1 0 9 8 1 0 M END

9,854

-0.104524

1.61735

0.879347

-6.976999

1.414992

8.391991

-11,223.184075

7,064

O=C(O)CCCCCCCCCCCCCCCCCF

RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 0.4858 2.5231 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 2.4390 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 1.4127 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.0608 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -1.0607 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 -0.9780 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -1.2149 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -2.5731 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -3.8096 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -3.8214 -3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -4.1287 -4.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 -3.4073 -3.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 1.6274 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 1.7672 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 0.9767 3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 -0.5502 3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -1.3396 3.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -1.1800 5.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 -2.0223 6.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3131 -1.8310 7.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 -0.4940 8.1482 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 13 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 14 13 1 0 14 15 1 0 16 15 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END

9,858

-1.753909

-0.006872

3.357892

-7.251834

0.244902

7.496737

-26,049.592445

7,065

FCCCCCCCCCCCCCCCCF

RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 2.2140 -1.0161 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -0.6092 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 0.1471 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 1.5433 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 2.2901 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 3.7252 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 3.8237 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 5.2671 2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 5.3678 3.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 4.6870 4.9532 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -1.7503 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.1380 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -3.8720 -2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -4.2756 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -5.0851 -2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 -5.4568 -2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3565 -6.4677 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -5.9297 0.0520 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 1 1 0 12 11 1 0 13 14 1 0 13 12 1 0 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 M END

9,859

1.049516

0.102822

-2.738701

-7.943003

2.432698

10.375701

-22,549.249202

7,067

OCCCCCCCCCCCCCCCCCCF

RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 2.8325 -0.8946 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -1.8741 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -1.3347 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -0.9729 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 0.4854 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 0.7969 3.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 2.2581 3.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 2.5605 4.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 4.0348 5.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 4.5397 5.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 5.8573 6.2158 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -1.4779 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -0.5742 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 0.7785 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 0.7558 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 0.1563 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 -1.3569 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -1.8731 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1429 -3.3825 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5014 -3.7990 -2.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 M END

9,861

-0.902389

-0.955155

0.545754

-7.107614

1.874864

8.982478

-24,034.870758

7,068

CC(=O)CCC=C(C)C

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.5132 0.6271 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 0.4653 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 1.2229 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 2.3754 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 3.6890 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 4.8716 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 4.7672 2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 6.1943 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -0.6572 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 2 0 8 6 1 0 9 2 1 0 M END

9,862

1.984015

0.10457

-1.672757

-6.171542

-0.277556

5.893986

-10,571.546528

7,069

N#CN

RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 0.9201 -0.0046 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -0.0056 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -0.0044 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 3 0 M END

9,864

4.760861

0.003021

-0.036797

-7.102171

0.914303

8.016474

-4,048.470826

7,072

CC(C)F

RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9683 -0.0650 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -0.0384 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 -0.3481 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -0.9996 -0.7881 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 M END

9,867

-0.65222

1.07199

1.150059

-8.590634

2.555149

11.145783

-5,942.368378

7,073

CC(F)(F)F

RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9558 0.0407 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.0407 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 1.1922 -0.4450 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -0.0979 1.3094 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -0.9722 -0.6851 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 2 1 0 M END

9,868

-2.039484

0.000176

-0.000047

-10.179779

2.895291

13.075071

-10,273.792949

7,078

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br

RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 1.1937 -0.0107 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 1.4196 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4990 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 2.9343 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 3.0987 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 3.0348 0.3112 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 2.1106 2.2671 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 4.8322 2.3166 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 3.1747 2.2936 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 3.8379 0.2184 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 1.0807 -0.2395 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 0.6759 1.7434 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 2.1170 0.7833 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 1.9876 -1.2083 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 -1.0723 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -2.3625 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.1731 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -3.3940 0.8009 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 -4.3491 -0.8006 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -2.5162 0.1014 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -3.1757 -1.8486 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -2.0357 -2.3277 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -1.4437 -0.0571 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 -0.5062 -1.9907 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -0.4771 1.1069 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 0.1553 -0.8110 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 25 1 0 2 3 1 0 2 13 1 0 3 4 1 0 3 12 1 0 4 5 1 0 4 9 1 0 5 7 1 0 5 8 1 0 6 5 1 0 10 4 1 0 11 3 1 0 14 2 1 0 15 1 1 0 15 23 1 0 16 15 1 0 16 17 1 0 17 20 1 0 17 18 1 0 19 17 1 0 21 16 1 0 22 16 1 0 24 15 1 0 26 1 1 0 M END

9,873

-0.057605

0.059131

0.135494

-8.688595

-1.580981

7.107614

-124,518.161124

7,079

CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC

RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 3.9251 1.3568 -4.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -0.1271 -4.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -0.6094 -2.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -1.0077 -2.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 -0.9594 -3.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -1.6069 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -3.1553 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -3.7877 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -3.3151 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -2.7217 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -3.6925 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -3.3234 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -4.3489 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 -3.5199 -3.1645 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -5.1326 -1.6781 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -3.6469 -2.1202 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -3.5377 -0.0661 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -1.2399 -0.9231 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -1.1369 -0.5440 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 1 0 6 18 1 0 6 19 1 0 7 17 1 0 8 15 1 0 8 7 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 13 12 1 0 14 8 1 0 16 7 1 0 M END

9,874

-3.587792

1.067577

1.023368

-8.038243

-0.887091

7.151152

-33,984.505284

7,080

CC(=O)O[C@]1(C(C)=O)[C@H](C)C[C@H]2[C@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C

RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 3.0046 -0.2112 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 0.3832 0.2915 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1163 1.8327 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 1.7209 0.9658 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1078 2.9530 1.7312 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2545 3.5189 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 4.4996 3.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 5.0142 3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4138 6.3367 3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 6.9123 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 8.1112 2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6308 5.9652 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0225 4.6031 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1822 3.9760 2.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5088 2.6524 2.3206 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4003 1.4740 3.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 0.6103 3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 0.3502 1.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2802 -0.3412 1.5343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2319 -0.1229 2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 0.9498 3.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -1.1931 2.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -1.7508 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 -2.6656 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -2.4115 3.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -4.0407 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -0.5104 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1062 3.7083 4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 5.2900 4.8622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 19 1 0 4 3 1 1 4 5 1 0 4 18 1 0 5 15 1 0 5 6 1 1 6 7 2 0 7 29 1 0 8 9 2 0 8 7 1 0 10 11 2 0 10 9 1 0 12 10 1 0 13 12 1 0 13 14 1 0 14 8 1 0 14 28 1 1 15 14 1 0 15 16 1 1 17 16 1 0 18 27 1 6 18 17 1 0 19 23 1 6 19 18 1 0 19 20 1 0 20 22 1 0 20 21 2 0 23 24 1 0 24 25 2 0 26 24 1 0 M END

9,875

-0.791515

-7.591493

-4.602956

-6.201475

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4.462667

-46,104.03537

7,083

CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C

RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 10.4004 -0.5531 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4832 -1.3348 0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9448 -0.6091 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8916 0.5709 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1761 1.2983 -1.6422 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9272 2.1081 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2810 3.6138 -1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5966 3.6588 -1.1838 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3380 2.3361 -1.6328 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4992 1.9214 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1606 1.2552 0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1576 0.0898 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7941 -0.6906 1.7977 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7095 -1.7334 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8410 -3.0201 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0221 -3.5745 2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0843 -4.7531 2.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1160 -2.6194 2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0190 -1.3342 2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2961 0.3226 2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8198 -0.8530 -0.3773 F 0 0 0 0 0 0 0 0 0 0 0 0 16.3951 0.8509 1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9045 2.4528 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4415 4.9400 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0435 5.3508 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4863 5.7115 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2745 3.5746 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 14 1 0 4 3 1 6 3 2 1 0 4 12 1 0 5 9 1 0 5 4 1 0 6 7 1 0 5 6 1 1 7 8 1 0 8 24 1 0 8 27 1 1 9 23 1 6 9 8 1 0 9 10 1 0 10 11 1 0 11 22 1 6 12 21 1 6 12 11 1 0 12 13 1 0 13 19 1 0 13 20 1 1 14 13 1 0 14 15 2 0 15 16 1 0 16 18 1 0 16 17 2 0 19 18 2 0 24 25 2 0 26 24 1 0 M END

9,878

-2.105074

5.793371

-5.136149

-6.136167

-1.376896

4.759271

-34,191.156837

7,084

CCC1(c2ccc(Cl)cc2)C(=O)NC(=O)NC1=O

RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6304 -0.3480 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.3900 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 0.3109 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -0.3892 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -1.5901 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 0.4111 -3.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 1.7999 -3.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 2.4157 -3.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 2.4155 -2.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 1.8045 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 2.4594 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4002 0.1933 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 -0.9048 -2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 -1.0418 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9937 -0.0751 -2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 1.0166 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 1.1437 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6154 -0.2375 -3.5381 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 10 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 4 1 0 7 6 1 0 7 9 1 0 8 7 2 0 9 10 1 0 10 11 2 0 12 17 1 0 12 3 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 15 1 0 M END

9,879

-0.646747

-0.05187

0.498113

-6.914413

-1.646289

5.268124

-34,268.105089