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
2,730	C[C@@H](CCc1ccccc1)C(=O)NO	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.7572 -0.9842 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -0.1223 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7807 1.3348 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 2.1481 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 3.5638 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 4.5891 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 5.8879 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 6.1850 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 5.1744 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 3.8773 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.1340 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.0796 -1.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -0.3066 1.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -0.4724 1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 11 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 13 1 0 12 11 2 0 14 13 1 0 M END	3,787	2.415447	-1.186255	1.16777	-6.438214	0.051702	6.489915	-17,234.600748
2,733	Cc1c(C)c(CONC(=O)c2ccccc2)c(C)c(C)c1Br	RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.2433 1.1879 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 1.3067 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 2.5001 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 2.5939 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 1.5629 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 0.3635 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.2332 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -1.0718 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -1.0396 -2.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -0.7337 -3.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -1.8076 -3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -2.9179 -3.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -1.4739 -5.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -2.5371 -6.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -2.2995 -7.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -0.9991 -7.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 0.0621 -6.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.1717 -5.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -0.7428 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 1.6772 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 4.2749 0.7602 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 3.6325 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 22 1 0 4 3 1 0 4 21 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 2 0 11 10 1 0 13 11 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 13 1 0 19 6 1 0 20 5 1 0 M END	3,790	-0.306404	1.259981	-2.127348	-6.283109	-1.175532	5.107577	-94,614.077017
2,734	COc1ccc(C(=O)[C@H](O)c2ccccc2)cc1	RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.2298 0.8838 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -0.5020 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -1.3162 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 -2.6712 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -3.5862 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 -3.1786 2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 -1.8220 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.8922 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -4.1083 3.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 -3.7196 3.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -5.6159 2.7241 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4742 -5.8310 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 -5.3360 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 -5.5532 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 -6.2728 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 -6.7779 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -6.5581 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -6.2860 3.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 9 10 2 0 11 9 1 0 11 18 1 1 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 M END	3,791	-2.458789	3.805521	-2.379847	-6.394675	-1.621799	4.772877	-21,923.68085
2,737	COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC	RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 0.8029 -1.2103 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.8547 1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -1.8103 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -3.0066 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -3.9255 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -3.6931 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -2.4933 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -1.5748 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 -2.3391 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -3.2784 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -4.3758 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -4.6453 -0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8115 -1.2000 0.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1388 -0.7921 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2728 -1.5573 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5335 -1.0442 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7258 0.2105 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 0.9622 2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 0.4721 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9384 0.7433 2.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 -2.1039 0.7909 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -3.1302 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -4.2758 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 9 13 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 14 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 17 20 1 0 19 18 1 0 21 16 1 0 22 4 1 0 23 22 1 0 M END	3,795	-4.139093	0.523395	1.33937	-5.428671	-1.306146	4.122525	-97,469.174394
2,738	COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC	RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 1.4960 -1.9928 2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -1.4154 1.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 -0.4694 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -0.8216 3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 0.1516 4.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.4906 3.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 1.8364 2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 0.8285 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 3.2181 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 4.0954 2.9509 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 3.6343 4.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 2.4105 4.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 3.6285 1.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 4.8892 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 4.9492 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 6.1581 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 7.3523 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 7.2610 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 6.0670 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 8.8474 0.9942 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 8.5482 -1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 6.2096 -3.1800 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.1322 3.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -2.5533 5.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 23 1 0 4 5 1 0 6 5 2 0 6 12 1 0 7 6 1 0 8 3 1 0 8 7 2 0 9 7 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 9 1 0 14 19 1 0 14 13 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 17 1 0 22 16 1 0 23 24 1 0 M END	3,796	-2.529797	-5.268225	-0.005662	-5.619151	-1.425877	4.193274	-167,491.569184
2,739	CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1	RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.8992 3.8279 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 3.2948 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 4.1510 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 1.8626 0.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 1.3374 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.0951 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 0.6452 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 1.4846 -2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -0.8108 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 -1.1723 -2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 -2.5215 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -2.9051 -3.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -4.2260 -3.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -5.2266 -3.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 -4.8888 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -3.5348 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -3.1429 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -1.8234 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 0.9906 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -0.3885 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -0.5247 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -1.7861 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -2.9358 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -2.8118 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -1.5454 2.2379 C 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 19 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 9 18 1 0 10 9 2 0 11 10 1 0 11 16 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 19 1 0 20 25 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END	3,797	0.795787	-2.052967	1.832901	-5.766092	-1.62452	4.141573	-27,796.010893
2,742	Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2	RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7224 -0.6454 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.4311 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 0.8361 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 1.0617 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -0.0378 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.3088 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -1.4977 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 0.1412 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.6833 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 1.9476 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3428 2.4027 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 1.6337 3.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 0.4252 2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 -0.0463 1.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 2.8129 0.9781 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 2.4509 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 3.4541 -0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 3.2876 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 4.2336 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 5.6384 -1.5489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 5.7613 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 4.8459 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 6.3054 -2.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 16 1 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 5 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 10 1 0 16 15 2 0 17 22 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 20 1 0 M END	3,802	-2.066504	-0.122502	-0.819307	-5.113019	-1.091177	4.021843	-26,457.982839
2,745	CN(C)c1ccc(C(=O)NCCCC(=O)NO)cc1	RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 2.1272 -2.0467 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -0.6828 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 0.1851 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -0.1423 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 1.2284 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.7556 2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 0.9602 3.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -0.3896 2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -0.9355 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 1.4530 4.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 0.8250 4.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 2.6334 4.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 3.1610 5.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 4.2544 5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0773 3.7757 4.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7980 3.6979 3.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 4.6641 2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0616 2.4958 2.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 2.4101 1.3341 O 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 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 10 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 12 1 0 12 13 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 M END	3,809	-5.549186	-1.153221	0.183312	-5.420508	-0.685727	4.734781	-24,401.043759
2,746	CN(C)c1ccc(C(=O)NCCCCC(=O)NO)cc1	RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 0.7144 -0.1531 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.3375 -0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 0.4579 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -1.3332 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -2.1504 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -3.1509 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -3.3909 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -2.5714 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 -1.5758 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -4.4488 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -4.3763 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 -5.5134 2.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -6.6591 2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 -7.8565 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -7.5462 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5238 -7.2545 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1543 -6.5179 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 -7.0361 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 -5.1878 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 -4.4379 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 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 10 11 2 0 10 12 1 0 12 13 1 0 14 13 1 0 15 16 1 0 15 14 1 0 17 19 1 0 17 16 1 0 18 17 2 0 20 19 1 0 M END	3,810	-8.004555	2.276473	1.079806	-5.502142	-0.756477	4.745666	-25,470.880252
2,752	C=C1C(=O)[C@]23[C@H](O)C[C@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@H]1[C@@H]3O	RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 1.3588 -0.0147 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 0.8582 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 2.3443 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 2.9305 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 2.8505 2.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5715 1.3702 2.7521 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1959 0.6019 1.5218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3584 -0.9063 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.6101 2.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4404 -0.8639 3.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2488 0.6617 3.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4938 1.4338 4.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 0.6639 4.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 -0.8085 5.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0345 -1.4723 3.9056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0771 -2.8727 4.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.9526 6.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.9949 7.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -1.0666 4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -1.3530 5.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -2.9530 2.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 1.5141 3.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 0.6248 3.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 3.6689 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 0.5372 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 11 1 0 6 22 1 1 7 8 1 1 7 6 1 0 8 9 1 0 9 21 1 1 9 10 1 0 10 15 1 0 10 19 1 1 11 10 1 0 11 12 1 1 12 13 1 0 14 13 1 6 14 17 1 0 15 16 1 1 15 14 1 0 17 18 2 0 19 20 2 0 19 17 1 0 22 23 1 0 5 24 1 6 25 2 1 0 M END	3,819	-2.562792	1.300116	-0.745889	-6.606924	-2.070786	4.536138	-31,463.036857
2,756	CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 3.7833 -2.0791 -2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -1.8662 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -1.5959 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -2.0101 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -1.6561 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -1.8832 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 -1.3023 3.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -0.1500 3.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 -2.3307 4.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -3.5393 3.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -3.3483 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -4.2346 1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -4.7877 4.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 -5.9402 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -7.1675 4.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -7.2498 5.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -6.0922 6.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 -4.8598 5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 -2.0914 5.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 -2.7681 6.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9658 -2.5046 7.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -1.5672 8.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 -0.8953 7.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -1.1586 6.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 11 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 19 1 0 10 13 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 18 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 23 22 1 0 24 23 2 0 M END	3,824	2.581043	-1.727234	1.026006	-5.964736	-0.857159	5.107577	-29,116.968935
2,757	C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1	RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 1.0992 1.3418 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.6593 -0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7022 -0.4192 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -0.0894 -2.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -1.0753 -3.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -2.4119 -3.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -2.7628 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -1.7547 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -4.1609 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -4.3242 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -5.3460 -2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 -6.5474 -2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -7.6950 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -7.6645 -3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -6.4825 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 -5.3256 -3.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 1.7040 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.8962 -0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 1.1965 -0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 9 10 2 0 11 12 2 0 11 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 11 1 0 17 2 1 0 17 18 2 0 19 17 1 0 M END	3,825	-2.223108	-4.179033	-3.32277	-6.922576	-2.046296	4.87628	-22,961.543387
2,762	c1coc(CNc2ncnc3nc[nH]c23)c1	RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.3543 0.8112 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.0974 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -1.0067 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -0.6662 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 0.4378 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -1.5289 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -2.9178 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -3.8757 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -3.4910 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 -4.4406 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -5.7561 -0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -6.1491 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -5.2511 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -6.0432 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -7.3377 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -7.4501 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 1 1 0 6 7 1 0 6 4 1 0 8 13 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 16 1 0 12 13 2 0 13 14 1 0 15 14 1 0 16 15 2 0 M END	3,830	-6.393208	3.01486	1.858198	-6.043649	-0.6694	5.374249	-20,012.38308
2,765	O=c1cc(CO)occ1O	RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9256 1.1407 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 1.2747 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 0.2005 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -1.0499 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.2880 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -0.1621 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -0.3211 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -2.5260 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 2.5766 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 2.7810 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 2 0 2 9 1 0 2 3 1 0 3 4 1 0 5 4 2 0 5 8 1 0 6 5 1 0 7 6 2 0 9 10 1 0 M END	3,840	3.297714	-0.116593	0.156796	-6.378349	-1.224512	5.153836	-14,505.902239
2,766	NCc1cc(=O)c(O)co1	RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9486 1.1325 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.2884 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 0.2263 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -1.0311 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -1.2898 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -0.1785 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -0.3560 -0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -2.5373 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 2.6032 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 2.8148 1.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 8 1 0 6 7 2 0 6 5 1 0 9 2 1 0 9 10 1 0 M END	3,841	4.48865	1.586791	-0.040114	-6.176984	-0.974168	5.202817	-13,965.398768
2,767	O=C(O)c1cc(=O)c2ccccc2[nH]1	RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.4629 -0.6548 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.7501 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 1.3948 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 0.6315 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.7800 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.4051 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -1.5948 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -2.8274 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -0.8181 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 0.5462 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.2493 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 1.4514 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 2.6529 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 0.8863 -0.2109 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 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 7 1 0 10 9 2 0 10 11 1 0 11 4 1 0 12 10 1 0 12 13 2 0 14 12 1 0 M END	3,845	-1.80972	1.592184	-0.237923	-6.236849	-2.236776	4.000074	-18,115.224492
2,768	C=C(CCC[C@H](N)C(=O)O)C(=O)O	RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.9653 -0.5698 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -0.4771 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 0.8564 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 1.1336 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 2.5177 2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 2.8793 3.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5811 1.8899 4.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 1.4884 4.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 1.5399 5.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 4.2581 3.6184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -1.7771 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -2.8623 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -1.6929 2.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 10 1 1 6 7 1 0 7 8 2 0 7 9 1 0 11 13 1 0 12 11 2 0 M END	3,847	3.062608	5.950403	-0.56036	-6.903528	-1.385059	5.518469	-18,185.430446
2,769	O=C(O)[C@@H](O)Cc1ccccc1	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.0370 0.4825 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.5289 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 1.2542 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -0.0683 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -1.1102 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -0.8389 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -0.3599 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -0.5184 1.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3002 -0.7949 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -1.7770 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 0.1477 1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 0.6482 2.2923 O 0 0 0 0 0 0 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 7 8 1 0 8 12 1 1 9 8 1 0 9 11 1 0 10 9 2 0 M END	3,848	-4.833206	2.224695	0.195391	-7.017816	-0.593208	6.424608	-15,637.118755
2,770	Cc1ncc(COP(=O)(O)O)c(CN[C@@H](/C=C/OCCN)C(=O)O)c1O	RDKit 3D 26 26 0 0 1 0 0 0 0 0999 V2000 0.3232 0.0630 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 0.1396 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 1.2866 -1.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3560 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 0.3095 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 -0.8927 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.9799 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -2.1233 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -2.0622 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -3.3219 -0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -4.5268 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2707 -5.7891 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -6.5897 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -7.6758 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -8.5514 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -9.5740 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -10.4730 2.3532 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -4.6019 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 -3.6629 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -5.7988 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 0.4773 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6094 0.3556 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1452 -0.1436 0.7266 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 0.1028 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5399 0.5591 2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 -1.6524 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 7 8 1 0 11 10 1 6 10 9 1 0 12 11 1 0 12 13 2 0 14 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 11 1 0 18 20 1 0 19 18 2 0 21 5 1 0 21 22 1 0 22 23 1 0 23 26 1 0 23 25 1 0 24 23 2 0 M END	3,856	-2.859942	-8.053317	2.885524	-5.986505	-0.851716	5.134788	-45,012.474954
2,771	N[C@@H](CP(=O)(O)O)C(=O)O	RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 2.1711 0.6497 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 1.4242 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4626 2.4234 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 2.3093 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 3.4414 -1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.4931 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -0.4831 0.5338 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 0.2310 1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -1.5288 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -1.3815 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 6 1 6 3 2 1 0 4 3 2 0 5 3 1 0 7 9 1 0 7 8 2 0 10 7 1 0 M END	3,857	-1.55161	2.858598	-2.540208	-7.502179	-0.527901	6.974278	-24,257.3723
2,772	O=C(O)C[C@H](Cc1ccccc1)C(=O)O	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -1.6518 0.0156 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 0.3614 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 0.2625 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -0.1841 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -0.5281 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.4283 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.2974 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -1.6668 -0.0734 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6329 -1.5917 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 -2.6981 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 -3.6687 -1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 -2.4930 -1.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -2.7579 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.5130 2.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -4.0269 0.5604 O 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 7 1 1 8 13 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 14 2 0 15 13 1 0 M END	3,858	2.347922	1.582586	-3.994175	-6.5008	-0.710217	5.790583	-19,791.482153
2,773	CC(C)(NBr)C(C)(C)C(=O)O	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.9947 -0.8146 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.5904 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 1.6801 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 0.4140 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -1.6795 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -0.3832 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 0.2962 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -0.2843 -4.1934 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -0.6791 -2.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -1.9350 1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -2.5484 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 4 7 1 0 5 10 2 0 6 1 1 0 6 5 1 0 6 2 1 0 7 6 1 0 8 9 1 0 9 7 1 0 11 5 1 0 M END	3,859	-2.849722	3.829321	-1.827922	-6.982441	-2.231334	4.751108	-83,110.065735
2,774	CC(C)[C@H](NC(=O)[C@@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O	RDKit 3D 24 23 0 0 1 0 0 0 0 0999 V2000 3.7477 6.6398 3.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 5.8398 2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 6.2804 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 5.8338 0.9963 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4067 7.2294 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 7.7304 0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 7.8769 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 5.1159 0.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.7641 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 3.0427 0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 3.1586 0.4866 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7826 1.9427 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 0.9776 -0.6843 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 4.1300 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 4.3648 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2065 3.9121 1.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0725 5.2763 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 4.7483 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7617 3.4683 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2091 2.9487 -0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3300 1.5919 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8951 1.4029 -2.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7060 0.6022 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1674 3.9259 -0.8862 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 4 8 1 1 9 8 1 0 9 10 2 0 11 9 1 0 11 12 1 6 13 12 1 0 14 11 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 15 1 0 19 20 1 0 19 18 1 0 21 23 1 0 21 20 1 0 22 21 2 0 20 24 1 6 M END	3,860	-1.446496	2.642289	-0.90964	-6.462704	-0.356469	6.106235	-42,514.911102
2,778	COC(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-]	RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 6.9064 2.2228 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 1.7364 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 1.3034 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 1.3350 1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 0.6919 -1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9255 -0.7656 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -1.7152 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -3.0224 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 -2.7837 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0806 -2.5441 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -2.5123 2.6583 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5090 -2.4506 1.5878 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1497 -1.4141 2.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2808 -1.1559 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5662 -0.8837 3.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 0.8526 -0.9675 N 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 16 1 1 5 3 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 12 1 0 10 11 1 0 12 13 1 0 13 15 1 0 14 13 2 0 M CHG 2 13 1 15 -1 M END	3,864	-1.347134	-1.936176	-0.69878	-6.446377	-2.024527	4.42185	-23,138.057364
2,780	N[C@H](C(=O)O)c1ccccc1	RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.9448 -0.0563 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 1.1475 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 1.2100 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 0.0732 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.1318 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 -1.1966 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.1304 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9954 -0.5144 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -1.1969 1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -0.2069 2.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -0.4107 -1.2118 N 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 7 1 0 4 5 2 0 6 5 1 0 7 8 1 0 8 10 1 0 9 8 2 0 7 11 1 6 M END	3,866	-3.667131	1.220595	-0.559553	-6.704885	-0.674842	6.030043	-14,026.538409
2,784	OC[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	RDKit 3D 23 23 0 0 1 0 0 0 0 0999 V2000 0.3704 -2.7005 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -3.6690 1.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9311 -2.9836 1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7267 -2.4122 -0.3764 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0989 -3.4331 -1.3199 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1318 -4.1101 -0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1343 -4.5818 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -5.2973 -1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -5.2975 -2.4519 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0467 -6.6963 -2.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0825 -7.8795 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -8.0354 -3.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -6.8904 -3.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -4.9034 -3.7516 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4143 -4.9785 -5.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6060 -4.4421 -6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -4.4422 -7.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -4.1938 -4.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -5.5806 -3.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -4.3736 -1.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -1.9426 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -1.9297 1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -1.4818 1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 22 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 6 8 1 6 9 10 1 0 9 8 1 1 11 10 1 0 12 11 1 0 10 13 1 6 14 9 1 0 15 18 1 1 15 14 1 0 16 15 1 0 17 16 1 0 14 19 1 6 5 20 1 1 4 21 1 6 23 1 1 0 M END	3,871	-1.592615	-3.441796	-3.5195	-6.454541	0.81362	7.268161	-35,349.489357
2,785	OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@](O)(CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O	RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.7330 0.8753 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -0.0498 -0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2885 -0.2698 0.8504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4471 -1.1632 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9296 -2.4725 -0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8547 -2.1517 -1.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1722 -1.3372 -0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -3.3672 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -3.3160 -2.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0758 -3.9471 -1.6916 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7940 -5.3668 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -5.6701 -3.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7769 -4.2896 -3.6505 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7189 -3.9038 -4.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -6.6200 -2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -6.0000 -2.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -6.3248 -3.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -3.6136 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -4.1506 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -3.3068 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2997 -1.4367 1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 0.9842 1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 0.8177 -2.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 22 1 6 4 3 1 0 4 21 1 1 5 4 1 0 5 20 1 1 6 7 1 0 6 5 1 0 7 2 1 0 6 8 1 1 9 10 1 0 9 8 1 1 10 18 1 1 11 10 1 0 12 17 1 6 12 15 1 0 12 11 1 0 13 12 1 0 13 9 1 0 13 14 1 6 15 16 1 0 18 19 1 0 23 1 1 0 M END	3,872	4.327456	-0.317774	0.516247	-6.816452	1.322473	8.138925	-35,317.129763
2,787	Nc1ccn([C@@H]2CS[C@@H](CO)O2)c(=O)n1	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.3769 -0.3127 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -0.3409 0.0714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8658 0.4872 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.8536 -2.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2262 -0.1609 -2.2509 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 2.3626 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 2.7808 -1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -1.7139 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -2.1369 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -3.3962 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -4.2236 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -3.8219 1.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 -2.5673 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -2.1130 1.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -5.5077 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 6 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 4 6 1 1 6 7 1 0 8 13 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 15 1 0 11 12 2 0 13 12 1 0 13 14 2 0 M END	3,877	3.796302	-0.869881	-4.153611	-6.1661	-0.783688	5.382412	-29,921.145582
2,788	Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1	RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1077 -0.4526 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -1.0721 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -0.4340 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 0.8480 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 1.4763 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 0.8280 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 3.0727 -1.2808 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 1.6413 -1.1171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.1684 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -0.7274 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 -1.4680 1.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -2.6281 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -3.1321 -0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -2.3693 -0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 -3.3777 0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 0.3954 1.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 9 1 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 9 10 2 0 10 11 1 0 10 16 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 M END	3,878	0.660608	0.346769	3.49247	-6.079023	-1.278935	4.800088	-41,941.014935
2,789	CCCCCCCC/C=C/CCCCCCCc1cc(O)ccc1O	RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 6.3440 12.5491 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 11.1451 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 10.8003 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 9.3944 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0620 9.0505 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1568 7.6206 -1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 7.3339 -3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3683 5.9207 -3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 5.6179 -4.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5363 6.4910 -4.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7697 6.1779 -5.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9855 4.7099 -6.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2738 4.4945 -6.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5685 3.0264 -7.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5525 2.3355 -8.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4503 2.9567 -9.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5010 2.1977 -10.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9688 0.8088 -10.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0120 0.6358 -11.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4460 -0.6413 -12.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8543 -1.7730 -11.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8197 -1.6183 -10.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3873 -0.3326 -10.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1848 -2.6783 -10.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5657 1.7740 -12.3556 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 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 23 2 0 19 18 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 25 19 1 0 M END	3,880	1.6833	-1.47895	-1.674709	-5.349758	0.019048	5.368806	-28,565.844545
2,790	N#C/C(=C1/SC[C@@H](c2ccccc2Cl)S1)n1ccnc1	RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 -1.0327 -0.7774 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 0.5116 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3207 1.5508 0.1711 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 0.2029 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 0.3787 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 1.6680 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 2.7225 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -0.7255 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.0008 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 -2.1169 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 -2.5388 0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.6877 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -1.3960 -0.2039 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 0.3706 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -0.7812 2.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.8959 4.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 0.1493 4.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 1.3080 4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 1.4078 2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.9020 1.9426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 1 2 1 0 2 14 1 1 3 2 1 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 3 0 8 5 1 0 8 12 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 4 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 19 1 0 M END	3,881	-6.930221	-2.328817	0.86105	-6.255897	-1.703433	4.552465	-53,342.190094
2,791	Cc1c(OCC(F)(F)F)ccnc1C[S@@H]([O])c1nc2ccccc2[nH]1	RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 0.6598 -0.3378 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -0.3689 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 0.7874 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 0.7951 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -0.3802 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -1.4940 -1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -1.4827 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -2.7895 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -3.8166 1.0266 S 0 0 1 0 0 0 0 0 0 0 0 0 1.2782 -5.1953 0.6057 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5436 -4.0205 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -3.1936 1.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.8708 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -3.4713 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 -4.3588 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 -5.6252 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -6.0437 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -5.1476 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -5.2079 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.8487 0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.9513 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 4.0956 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 4.4760 0.1145 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 5.1542 0.7520 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 3.7738 -0.9251 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 20 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 9 8 1 0 9 11 1 0 9 10 1 6 11 12 2 0 13 12 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 18 1 0 19 11 1 0 20 21 1 0 22 24 1 0 22 21 1 0 23 22 1 0 25 22 1 0 M RAD 1 10 2 M END	3,883	1.502951	1.806874	0.483545	-6.100793	-0.998658	5.102135	-44,368.294671
2,792	CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O	RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7958 0.7590 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 0.1376 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -0.7948 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -1.4322 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -1.4123 -3.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.3014 -3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -0.2455 -5.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 0.9276 -5.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 0.9642 -6.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 -0.1653 -7.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 -1.3377 -7.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3488 -1.3846 -6.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 -2.6421 -5.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -3.6564 -6.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -2.6390 -4.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -3.6658 -3.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 0.8638 -3.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 0.6121 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 18 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 17 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 12 7 1 0 13 15 1 0 14 13 2 0 15 16 2 0 15 5 1 0 M END	3,884	1.038442	5.704865	2.244686	-6.236849	-2.767398	3.469452	-21,923.625681
2,793	CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O	RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.1192 0.1737 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -0.0530 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -1.1804 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -1.2611 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 0.1145 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 1.2382 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 1.2160 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 2.6088 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2273 3.7267 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 5.0137 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 5.2033 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 4.0960 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 2.8032 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.6347 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 1.7538 1.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 0.2210 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 -0.7588 1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.2663 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 16 1 0 6 8 1 0 6 5 2 0 7 6 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 13 14 1 0 14 15 2 0 16 14 1 0 16 17 2 0 18 2 1 0 M END	3,885	-6.090247	1.777341	-2.017156	-6.223244	-2.729302	3.493942	-21,924.37263
2,794	CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@@H]1O[C@@](CC)([C@H]2CC[C@@](O)(CC)[C@H](C)O2)C[C@@H]1C	RDKit 3D 42 44 0 0 1 0 0 0 0 0999 V2000 -2.7247 -0.8623 -3.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 0.5913 -3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 0.8139 -2.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0870 1.0219 -1.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4188 2.4868 -0.6113 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7308 2.3042 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.8000 0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1503 0.1963 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 0.2753 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 -1.2034 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 0.6277 1.8233 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4552 0.4773 3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -0.9770 3.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -1.9242 3.3043 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1795 -1.7349 1.8179 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7792 -0.3604 1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.5673 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -3.3883 3.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -3.6451 5.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -1.5549 4.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 3.5962 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -0.3152 -2.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -1.3276 -2.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -0.1489 -4.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4653 0.3120 -5.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 0.8033 -3.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9570 0.4622 -2.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5442 -0.9594 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 1.5442 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 1.5043 -2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 2.6288 -2.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 3.5661 -2.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6428 4.6441 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8588 4.7696 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2831 3.8195 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4975 2.7809 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6932 5.9087 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2425 5.5994 -3.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8194 3.3517 -4.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7155 2.2992 -5.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9252 4.5230 -5.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 0.8937 -4.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 4 8 1 6 5 6 1 0 6 7 1 0 7 9 1 1 7 11 1 0 8 7 1 0 10 9 1 0 11 12 1 1 12 13 1 0 14 13 1 0 14 18 1 0 14 20 1 1 15 14 1 0 16 15 1 0 16 11 1 0 15 17 1 1 18 19 1 0 5 21 1 6 22 3 1 0 22 23 2 0 24 26 1 0 24 22 1 0 24 25 1 6 26 27 1 0 27 28 1 6 27 29 1 0 30 31 1 0 30 29 1 0 31 36 2 0 32 33 2 0 32 31 1 0 33 34 1 0 34 37 1 0 34 35 2 0 36 35 1 0 38 33 1 0 39 32 1 0 40 39 2 0 41 39 1 0 26 42 1 6 M END	3,888	-1.82871	2.983014	-1.598433	-5.899428	-1.12383	4.775598	-52,515.765803
2,797	CCCCCCCCCCCC(=O)O	RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 8.4592 -1.2372 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 -1.8174 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -1.4805 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 0.0046 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 0.6518 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1391 1.0065 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 1.8226 3.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3732 2.1395 4.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2599 3.1167 3.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6333 3.4158 3.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5819 4.0623 5.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4751 3.0561 6.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7950 1.8965 6.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0313 3.5622 7.5988 O 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 8 1 0 10 11 1 0 11 12 1 0 12 14 1 0 13 12 2 0 M END	3,893	-0.663259	3.61282	-1.229196	-7.363401	0.296604	7.660005	-16,930.91813
2,798	O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O	RDKit 3D 28 30 0 0 0 0 0 0 0 0999 V2000 5.2250 3.8236 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 4.6895 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 4.2022 -1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 2.8487 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 1.9574 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 2.4712 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 0.5038 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3349 -0.4077 -0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -1.5869 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 -1.3512 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -2.3269 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 -2.1509 3.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 -1.0050 4.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -0.0301 3.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -0.2111 2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 1.0830 4.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 -3.4446 1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 -0.6392 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 -0.1514 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1048 -0.3528 -2.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0871 -1.1312 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8115 -1.6057 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 -1.3486 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2850 -1.4203 -2.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4356 0.2308 -4.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4098 -0.1104 -4.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6343 1.2015 -4.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 2.3230 -2.3638 O 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 14 13 1 0 14 16 1 0 15 14 2 0 17 11 1 0 18 8 1 0 18 23 1 0 19 18 2 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 21 1 0 25 20 1 0 26 25 2 0 27 25 1 0 28 4 1 0 M END	3,894	-4.851003	1.601004	2.392608	-5.382412	-1.376896	4.005516	-35,857.833584
2,799	O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O	RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 3.4721 2.8227 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 3.8509 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 3.5634 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 2.2460 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 1.1942 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.5135 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -0.2393 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -1.2302 -0.6554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -2.4063 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6244 -2.5404 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 -1.6763 2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -1.8419 3.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -2.8883 4.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 -3.7672 3.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -3.5940 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -4.4283 1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -1.3375 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -2.3053 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 -2.4413 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9988 -1.5461 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 -0.5747 -2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -0.4702 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2501 -1.5764 -2.6374 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4434 -3.4929 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6344 -3.5337 -0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9547 -4.4699 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 1.9344 -3.0313 O 0 0 0 0 0 0 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 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 15 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 18 2 0 17 8 1 0 19 18 1 0 19 24 1 0 20 19 2 0 21 22 2 0 21 20 1 0 22 17 1 0 23 20 1 0 24 26 1 0 25 24 2 0 27 4 1 0 M END	3,895	-6.506516	1.907699	1.615809	-5.058596	-1.189138	3.869459	-33,811.133072
2,802	Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C	RDKit 3D 32 35 0 0 1 0 0 0 0 0999 V2000 2.3899 0.2311 -4.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 1.6763 -4.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 2.6184 -3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 3.8223 -4.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 3.5902 -5.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 4.3933 -6.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 2.2604 -5.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 2.6177 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 3.3475 -1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 4.3545 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 4.6574 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 5.0941 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4898 6.2606 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 5.5383 -2.1527 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 4.0107 -1.1323 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2429 4.2103 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 4.4215 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 4.8909 2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 3.9085 -0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4989 4.6781 -0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 4.1149 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 2.9326 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8807 5.0624 -0.9142 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9928 5.0635 -2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2573 3.8776 -3.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 3.8922 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 5.0909 -5.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 6.2741 -4.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 6.2575 -3.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0838 4.6467 -0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 7.4455 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 6.7324 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 8 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 7 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 6 12 16 1 0 13 31 1 0 13 12 1 0 15 14 1 6 14 13 1 0 15 19 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 17 1 0 19 20 1 6 21 20 1 0 21 22 2 0 23 21 1 0 23 30 1 1 24 23 1 0 25 24 2 0 26 25 1 0 27 28 1 0 27 26 2 0 28 29 2 0 29 24 1 0 32 13 1 0 M END	3,900	0.865837	-2.47157	-2.072946	-6.266782	-0.726544	5.540238	-51,785.76376
2,803	CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@@H](C)C/C=C/C(C)=C\C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C=C/C(=O)O	RDKit 3D 41 41 0 0 1 0 0 0 0 0999 V2000 -7.9610 5.6576 -6.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9531 4.1307 -6.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 3.6348 -7.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6271 3.1265 -7.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 2.8599 -5.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2048 1.3471 -5.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 3.6825 -5.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 3.5658 -3.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 4.5761 -2.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 4.4939 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 5.5817 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 6.9851 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 7.6312 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6048 7.0587 -0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3974 6.2404 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3857 6.2613 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 5.1075 1.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 6.9530 2.2369 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3240 8.2749 2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 6.0201 3.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4100 5.8540 4.5347 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7116 5.1680 4.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 5.1753 5.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 3.7006 5.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 2.7713 6.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 1.3031 6.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 0.5040 6.9949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 0.8635 5.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 4.7771 2.9755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 7.6976 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 3.1493 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 3.7837 -9.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2153 2.9888 -10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3479 3.2087 -11.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0131 3.3852 -12.3279 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3230 2.0475 -12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 0.9110 -12.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5118 0.9276 -12.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 -0.0411 -12.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1193 2.1185 -12.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1232 4.4736 -11.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 31 1 0 10 11 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 16 1 0 14 15 1 6 16 17 2 0 16 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 23 1 0 21 22 1 6 24 23 1 0 24 25 2 0 26 25 1 0 26 27 2 0 28 26 1 0 20 29 1 6 30 12 1 0 32 3 1 0 33 32 2 0 34 33 1 1 35 41 1 1 35 34 1 0 36 35 1 0 37 38 1 0 37 36 2 0 38 40 1 0 39 38 2 0 40 34 1 0 M END	3,901	4.683638	11.165864	-1.853765	-6.00011	-1.270772	4.729339	-49,390.803326
2,804	N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1	RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7160 -0.7207 2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -0.6913 2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 -0.3364 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.0071 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -0.0282 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 -0.3863 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -0.4074 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 -0.4226 1.5224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 -0.3067 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 0.5101 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -0.0690 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 0.7313 3.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 2.1271 3.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 2.7137 2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 1.9068 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 2.9517 4.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 3.6215 5.3148 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -1.6599 0.4415 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -2.1500 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -3.4248 -0.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -3.6773 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -2.6476 1.3560 N 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 7 1 0 6 1 1 0 7 8 3 0 9 3 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 13 16 1 0 14 13 1 0 15 10 1 0 15 14 2 0 16 17 3 0 18 9 1 0 18 22 1 0 19 20 2 0 19 18 1 0 20 21 1 0 21 22 2 0 M END	3,902	1.476171	0.042566	-3.622883	-7.319863	-1.980989	5.338874	-25,256.152176
2,805	NC1=NC(=O)[C]2C(=N1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC([O])=O)C(=O)O)cc1)N2C=O	RDKit 3D 34 36 0 0 1 0 0 0 0 0999 V2000 -4.0356 -1.7502 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -0.7141 -1.0174 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5735 0.1547 -1.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 0.8515 -2.8545 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.5349 0.2441 -3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -1.0852 -2.9973 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 0.8925 -4.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 2.1593 -4.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 2.8188 -4.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 2.2089 -3.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0046 2.7887 -2.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 2.8619 -5.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 0.0919 -1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -0.6048 -1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 -1.3444 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -1.2434 1.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 -1.5544 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4168 -2.8466 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 -3.0714 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6354 -2.0301 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3010 -0.8012 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0155 -0.5676 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8048 -2.2380 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1674 -3.3675 -0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3208 -1.0850 -1.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9525 -1.0204 -2.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2104 -0.1173 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3786 -0.6460 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5398 0.4083 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6797 -0.0883 -1.2761 O 0 0 0 0 0 1 0 0 0 0 0 0 -13.1830 1.6153 -1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9351 -0.5262 -3.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8444 0.0270 -2.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1259 -0.6036 -4.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 15 1 1 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 6 1 1 0 7 5 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 10 4 1 0 12 8 1 0 13 3 1 0 13 14 2 0 15 16 1 0 17 22 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 21 1 0 21 22 2 0 23 20 1 0 24 23 2 0 25 23 1 0 26 25 1 0 26 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 31 29 2 0 32 33 1 0 32 26 1 0 34 32 2 0 M RAD 2 4 2 30 2 M END	3,904	17.716474	-7.685889	3.657451	1.112946	3.17829	2.065344	-45,843.231112
2,806	CC(C)C[C@H](N)[C@@](O)(Cc1cnc[nH]1)C(=O)O	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.0365 -1.5939 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -1.3561 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.6120 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.0644 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 0.3574 1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7652 1.8608 1.2977 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2207 2.1613 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6452 3.5645 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3966 4.1118 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4831 5.4807 2.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 5.7681 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 4.6519 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 2.7829 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 2.9772 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 3.3607 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 2.1182 2.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 -0.5808 1.7588 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 5 17 1 1 6 13 1 0 6 16 1 1 7 8 1 0 7 6 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 1 0 13 15 1 0 14 13 2 0 M END	3,905	0.706543	-1.315851	0.420846	-6.465425	-0.220412	6.245013	-22,328.130051
2,807	CCCCCCCC[C@H](O)/C=C/C=C/C=C/[C@H](O)CCCC(=O)O	RDKit 3D 24 23 0 0 1 0 0 0 0 0999 V2000 11.4960 -2.4985 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6351 -2.6006 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6949 -1.3648 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0998 -0.0863 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1159 1.0995 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 2.4257 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1094 2.4269 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 3.7935 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 3.8402 -0.1691 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7002 5.2009 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 6.0597 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 7.3906 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 8.2420 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 9.5839 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 10.1138 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 11.5240 -1.6175 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1706 12.3712 -2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 13.7961 -2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 14.2690 -3.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 13.4769 -5.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 12.5574 -5.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 13.8626 -6.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 11.5330 -2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 2.9174 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 2 0 12 11 1 0 12 13 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 2 0 22 20 1 0 16 23 1 6 9 24 1 6 M END	3,906	4.975473	3.320597	1.757244	-5.344316	-1.080292	4.264024	-29,482.275948
2,809	C=CCN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13	RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 3.3521 -3.0598 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -2.6546 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -1.4912 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 -0.5841 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 0.3242 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 1.1034 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6699 1.7999 0.1107 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0698 2.4205 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 1.3912 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2521 0.3984 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -0.2840 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 0.7425 -1.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3839 0.0911 -1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4009 1.1573 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 2.5418 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 2.8694 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 4.1755 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 5.1473 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 4.8269 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 3.5340 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 6.4297 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 16 1 0 7 8 1 1 7 6 1 0 8 9 1 0 10 9 1 0 11 10 1 0 12 11 1 1 12 7 1 0 13 12 1 0 13 4 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 18 17 2 0 18 21 1 0 19 18 1 0 20 15 1 0 20 19 2 0 M END	3,912	0.95791	-0.581635	0.650145	-5.428671	0.106124	5.534796	-23,647.497921
2,811	CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O	RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 7.9833 4.0387 3.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 4.6936 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 6.1880 2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 4.5360 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 4.1136 1.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5289 2.7157 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 2.1079 1.2835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8047 1.7092 2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 1.1046 2.7535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 0.6984 3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.8206 5.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 0.3803 6.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -0.1749 6.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 -0.2998 5.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 0.1232 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.0204 2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -1.1038 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -0.8964 3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -0.8732 5.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 -1.2794 6.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 3.0106 0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 2 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 19 1 0 14 13 1 0 15 10 1 0 15 14 2 0 16 17 1 0 16 15 1 0 17 18 1 0 18 19 1 0 19 20 2 0 7 21 1 1 M END	3,914	5.256119	2.835473	-2.291427	-5.913034	-1.183695	4.729339	-25,668.008085
2,812	COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 4.5534 -2.3581 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -2.8281 -1.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3574 -3.1641 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -4.3929 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -5.6279 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -5.8046 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -7.0304 -2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -8.1114 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -7.9568 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -6.7246 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -6.4848 1.8045 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -5.3951 1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -4.4268 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -3.5458 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -3.5835 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -4.5394 2.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -5.4528 2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -2.6498 1.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -2.6547 2.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -1.7632 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -2.2544 -3.7092 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 -1.1707 -4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 -3.0436 -4.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 4 1 0 4 13 1 0 5 4 1 0 5 10 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 15 1 0 18 19 1 0 20 2 1 0 21 20 1 0 22 21 1 0 23 21 1 0 M END	3,916	-0.940821	1.744205	-0.898668	-4.873559	-0.103403	4.770156	-35,956.316349
2,813	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 2.3825 -2.0381 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.7293 0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4540 0.3030 -0.2828 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8952 -0.1484 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -0.7620 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -1.1936 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5610 -1.0227 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 -0.4101 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 0.0263 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8518 -1.4436 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -1.8003 -2.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 0.6113 -1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -0.1889 0.6915 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 13 1 0 3 2 1 0 4 3 1 0 4 9 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 7 1 0 11 6 1 0 3 12 1 6 M END	3,917	0.389086	1.241797	-2.161405	-5.575613	0.059865	5.635478	-17,175.277431
2,814	CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13	RDKit 3D 19 22 0 0 1 0 0 0 0 0999 V2000 2.0967 -1.2854 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -0.3716 -0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 0.7223 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 1.5617 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 2.0211 -0.4599 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2292 2.7134 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3946 1.7625 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4478 0.5737 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -0.1682 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 0.7759 -1.3907 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5802 0.0665 -1.4111 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5615 0.9868 -2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 2.4609 -1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 2.9685 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 4.3460 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 5.2133 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 4.7133 -1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 3.3503 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 6.5616 -0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 5 14 1 0 5 6 1 1 5 4 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 1 10 5 1 0 11 10 1 0 11 2 1 0 12 13 1 0 11 12 1 1 13 14 2 0 14 15 1 0 16 19 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 M END	3,918	0.907275	-0.460037	0.584546	-5.368806	0.103403	5.47221	-21,541.560257
2,816	C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O	RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 3.0158 0.0057 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -0.0395 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -1.4990 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 0.2621 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 0.9622 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.9515 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 2.3442 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 3.2299 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 2.7702 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 1.3844 -3.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 0.5342 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 0.7667 -4.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 1.3049 -5.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 0.4156 -6.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -0.7963 -6.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 1.0069 -7.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 0.1611 -8.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4190 0.6248 -9.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 1.9608 -10.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 2.8195 -8.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 2.3424 -7.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 2.4775 -11.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 3.5986 -3.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 4.9909 -3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 2.9212 0.5294 O 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 4 2 0 6 7 2 0 6 2 1 0 7 25 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 6 1 0 12 10 1 0 13 12 2 0 14 15 2 0 14 13 1 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 16 1 0 22 19 1 0 23 24 1 0 23 9 1 0 M END	3,923	-1.191242	1.740859	1.775903	-5.466767	-1.570097	3.89667	-30,322.435308
2,819	CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 5.6263 -1.6123 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 -0.0970 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 0.4866 2.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0493 0.5769 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 2.0155 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 2.4435 -0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6667 3.9618 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 4.0594 -2.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 2.8096 -2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 2.5302 -4.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 1.8563 -2.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 5.3008 -3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 5.3759 -4.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 6.6235 -4.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 7.8326 -4.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 7.7255 -2.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 6.4909 -2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 9.1207 -4.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 9.4156 -5.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 10.8863 -6.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 11.1975 -6.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 10.9190 -5.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1571 9.4495 -5.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 6.6647 -6.2372 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 5 4 1 0 6 5 1 1 7 6 1 0 8 7 1 0 9 8 1 0 9 11 1 0 10 9 2 0 11 6 1 0 12 8 1 0 12 17 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 15 1 0 19 18 1 0 20 19 1 0 21 20 1 0 21 22 1 0 22 23 1 0 23 18 1 0 24 14 1 0 M END	3,929	0.000483	-0.32437	2.760276	-6.010995	-0.487084	5.523911	-32,293.029875
2,821	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O	RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 5.4311 -0.0981 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -0.5577 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 0.3233 2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 -0.1512 2.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5601 -0.1227 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 1.2542 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2420 1.6096 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6353 2.9973 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6743 3.5636 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9526 4.6762 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 5.2262 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 5.2798 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 5.8724 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 5.9268 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 6.5175 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 6.5632 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 7.1989 -3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 6.4506 -4.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 6.9082 -5.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 5.1552 -4.2807 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 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 10 2 0 9 8 1 0 11 12 1 0 11 10 1 0 13 14 1 0 13 12 1 0 15 16 1 0 15 14 1 0 17 16 1 0 18 20 1 0 18 17 1 0 19 18 2 0 M END	3,931	-0.038521	-0.779341	1.50985	-6.359301	0.277556	6.636857	-23,283.03116
2,822	O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1	RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.8804 3.5156 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.7212 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 3.1978 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 2.4811 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 2.2728 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 2.7875 1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 1.9461 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 2.6956 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 4.0747 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 4.5865 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 3.7439 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 2.3572 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 1.8340 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 0.4093 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 0.5908 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.3022 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -0.4962 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 0.0291 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.7680 -3.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 1.2296 -4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 1.0094 -5.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 0.2980 -4.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 -0.2091 -2.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -0.3129 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 0.3517 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 1.3014 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 1.8761 3.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 1.5746 4.8031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 0.6628 4.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 0.0309 3.1498 C 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 15 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 14 24 1 0 15 16 2 0 17 14 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 22 1 0 22 23 2 0 23 18 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 29 28 1 0 30 29 2 0 M END	3,932	1.71894	0.999206	-0.621943	-5.953851	-0.824505	5.129346	-33,821.435013
2,823	CCCCC[C@H](O)/C=C/C=C/C=C/C=C/[C@H](O)[C@H](O)CCCC(=O)O	RDKit 3D 25 24 0 0 1 0 0 0 0 0999 V2000 5.4488 3.3206 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 1.8117 -4.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 1.0664 -3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 1.5109 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.2975 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 1.7518 -0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9678 0.9842 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.1508 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -0.6550 2.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -1.0470 2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.8091 3.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -2.0390 4.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -2.8461 5.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -3.1070 7.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 -3.9360 8.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4671 -5.3102 8.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4099 -6.2355 7.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -7.5703 7.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -8.5802 6.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -8.1099 5.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 -8.1132 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -7.6782 5.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -5.9154 9.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 -4.2282 7.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 3.1681 -0.4818 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 5 6 1 0 6 25 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 23 1 1 17 18 1 0 17 16 1 0 19 18 1 0 20 22 1 0 20 19 1 0 21 20 2 0 15 24 1 6 M END	3,934	0.98347	1.376255	0.108215	-5.409623	-1.806836	3.602787	-31,495.69914
2,825	COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1	RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7437 1.8542 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 2.6894 0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 3.7421 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 3.4104 2.6772 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 4.3468 3.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 5.6674 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 5.9923 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 5.0258 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 4.0366 4.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 2.6915 5.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 2.3530 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 1.1360 -1.5488 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 3.1299 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 2.9761 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 2.3011 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4548 2.2174 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5352 2.8273 -2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 2.7372 -3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0390 2.3431 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7312 1.1391 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 1.4982 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 3.5101 -3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 3.5952 -2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 9 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 1 0 11 13 1 0 11 2 1 0 12 11 2 0 14 15 2 0 14 13 1 0 16 21 1 0 16 15 1 0 17 16 2 0 18 19 1 0 18 17 1 0 19 20 1 0 20 21 1 0 22 17 1 0 22 23 2 0 23 14 1 0 M END	3,936	0.843575	2.189089	1.839193	-5.61643	-0.982331	4.634099	-36,901.662854
2,827	CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1	RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 4.1616 3.0450 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 3.3390 -2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 2.1452 -2.9986 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 1.5056 -3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 2.1147 -4.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 1.6896 -3.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 0.8200 -4.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 2.2854 -3.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 1.7354 -3.6943 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1239 0.4325 -2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 -0.0244 -3.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5114 0.9595 -2.9894 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1293 0.6760 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1807 1.7076 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3001 1.7617 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8921 3.0197 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 3.7929 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2876 5.1033 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3207 5.5429 -2.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2538 4.7268 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1192 3.4217 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0926 2.9801 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0735 2.4272 -3.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8186 2.7527 -3.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -0.5698 -4.6564 C 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 4 1 0 6 8 1 0 6 3 1 0 7 6 2 0 9 24 1 0 9 8 1 1 9 10 1 0 11 12 1 0 11 10 1 0 12 13 1 1 13 14 1 0 14 15 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 14 1 0 23 12 1 0 23 21 1 0 24 23 2 0 25 11 1 0 M END	3,938	1.276042	1.893984	3.618908	-4.982405	-0.576881	4.405523	-29,171.276904
2,829	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1	RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 0.9866 1.3120 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 0.0797 -1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.0740 -1.6278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2796 -0.9164 -2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 -0.7003 -4.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.4452 -3.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.3001 -2.7224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4758 -0.8105 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -0.3190 -3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -0.5308 -4.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 0.4641 -3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 0.7839 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 1.5216 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8568 1.9430 -1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8646 1.6294 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 0.8984 -3.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -1.3728 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -2.7843 -0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3775 -3.9189 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -3.9481 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -5.0194 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -6.0804 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -6.0628 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -4.9913 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -2.8901 1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 17 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 7 8 1 6 9 11 1 0 9 8 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 18 1 0 18 25 1 1 19 18 1 0 19 20 2 0 21 20 1 0 22 21 2 0 23 24 2 0 23 22 1 0 24 19 1 0 M END	3,945	1.440997	0.878609	2.061684	-5.559286	-1.472136	4.08715	-28,838.155739
2,830	O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O	RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6174 -1.3415 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 -0.4576 -2.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 0.6958 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 1.0072 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 0.1150 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -1.0507 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 0.4079 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 1.3922 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.5240 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 2.1416 -1.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 3.3559 -1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 4.0389 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 5.2547 -3.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 5.7850 -3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 5.0840 -2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 3.8836 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 5.7314 -2.5580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.5665 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 4.2515 -2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 2.3533 -1.9695 O 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 10 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 2 0 7 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 15 1 0 18 12 1 0 18 20 1 0 19 18 2 0 M END	3,946	-4.837603	-2.943164	1.517248	-6.468146	-1.893912	4.574234	-36,882.096157
2,832	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21	RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 1.4759 -0.3755 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.1657 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 1.2770 0.9447 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 0.9356 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 1.8092 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 3.2217 3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 4.0819 3.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 3.5958 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 4.9546 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 5.3540 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 4.4418 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 3.0915 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 2.6276 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 2.1912 -1.5400 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 4.9043 -2.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 5.7207 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 6.6987 -3.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 5.9470 -4.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 5.2057 -4.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0271 4.1993 -3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 4.4926 -5.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 6.6692 -0.0629 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 1.2330 4.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 0.0398 4.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 2.1198 5.4945 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 2 0 5 23 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 3 1 0 13 8 1 0 14 12 1 0 15 11 1 0 16 15 1 0 17 16 1 0 18 19 1 0 18 17 1 0 19 20 1 0 20 15 1 0 19 21 1 6 22 10 1 0 23 24 2 0 23 25 1 0 M END	3,948	-2.768648	0.971453	-9.675519	-6.049091	-1.69799	4.3511	-33,983.46836
2,835	CCc1ccc(/C(=C(\Br)c2ccccc2)c2ccccc2)cc1	RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7618 5.0180 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 3.7859 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 4.0598 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 3.9258 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 4.2184 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 4.6763 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 4.7940 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 4.4889 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 4.9713 2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 6.1410 3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 6.4551 4.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 7.5670 5.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 7.8551 6.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 7.0473 6.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 5.9469 6.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 5.6522 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 7.6582 2.0625 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 3.8724 3.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 2.5554 3.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 1.5137 4.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 1.7640 5.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 3.0644 6.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 4.1089 5.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 9 1 0 7 6 2 0 8 7 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 10 1 0 18 23 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 M END	3,952	-0.18192	-1.725809	0.861884	-5.657247	-1.265329	4.391918	-93,162.612811
2,836	O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12	RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0232 -2.3369 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -1.0220 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.0453 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.2415 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -1.5511 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -2.6176 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -1.4022 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -0.1361 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 0.5702 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 1.9970 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.3457 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 3.3658 -2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 3.7262 -3.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 3.0529 -4.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 2.0271 -3.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 1.6778 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 3.4588 -6.1865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 5.0119 -4.5082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -2.4376 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -3.6074 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -1.9788 1.3868 O 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 9 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 19 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 11 1 0 17 14 1 0 18 13 1 0 19 20 2 0 19 21 1 0 M END	3,953	-2.169472	3.65221	-0.303013	-6.503521	-1.689827	4.813694	-47,836.73392
2,837	N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1	RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 -2.6373 0.1051 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -0.4557 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -1.9700 -2.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -2.6035 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -1.7354 -0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -0.5259 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0885 0.0675 0.0989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3452 -1.2616 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -1.7243 -1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 0.3904 1.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 -0.5714 2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.7147 2.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -0.1039 3.4745 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6130 -1.1881 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -1.9237 3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -2.8461 3.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 -3.0474 4.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -2.3242 5.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 -1.4005 5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 1.1858 3.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -4.0784 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -4.9215 -1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -4.4055 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 -2.7831 -3.2979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 1 1 0 3 2 1 0 3 4 2 0 4 21 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 10 1 1 8 5 1 0 8 7 1 0 9 8 2 0 10 11 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 18 1 0 13 20 1 6 21 23 1 0 22 21 2 0 24 3 1 0 M END	3,956	1.068958	9.338571	4.105638	-6.536175	-1.477578	5.058596	-42,032.519354
2,838	CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1	RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 4.4428 -1.0864 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.4439 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -1.3309 1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -0.0800 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 0.8946 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -0.0591 3.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -1.2185 3.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -0.9328 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 0.3527 5.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 0.4611 6.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -0.7033 7.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9133 -0.7865 7.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 0.2496 7.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 1.5297 6.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5427 2.3004 7.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2505 1.7837 7.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 2.4050 7.5473 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 3.5688 8.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 4.1609 8.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 3.5124 8.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2471 -1.9097 8.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 -2.9243 8.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 -2.8474 8.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -1.7365 7.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7964 -4.3138 9.7922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 1.5186 4.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 1.2025 4.0232 C 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 27 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 16 1 0 10 11 1 0 11 24 1 0 11 12 2 0 12 21 1 0 13 12 1 0 14 15 1 0 14 13 1 0 15 20 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 19 2 0 21 22 2 0 22 25 1 0 23 22 1 0 24 23 2 0 26 9 1 0 27 26 1 0 M END	3,957	2.670367	0.878125	0.026357	-6.062697	-0.906139	5.156557	-42,786.200698
2,839	O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O	RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 -0.8058 0.8069 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -0.0319 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.8077 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -0.7549 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.0645 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 0.8545 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 0.1792 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 1.3707 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 1.5827 -0.2661 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4404 1.0983 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 1.8793 1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -0.2593 1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 -1.2447 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -1.0651 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -2.1127 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -3.3023 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -3.4940 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -2.4642 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -4.5870 -2.2108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 2.9216 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -1.6998 2.0424 Cl 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 21 1 0 5 4 2 0 6 5 1 0 7 8 2 0 7 5 1 0 9 8 1 0 9 10 1 0 10 12 1 0 10 11 2 0 13 12 1 0 14 7 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 13 1 0 19 16 1 0 9 20 1 1 M END	3,958	-0.762453	-3.207106	-0.261825	-6.634136	-1.825884	4.808252	-47,836.464908
2,840	CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1	RDKit 3D 30 30 0 0 1 0 0 0 0 0999 V2000 0.9830 -2.8561 -2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -2.7534 -2.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -1.4184 -2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -1.2655 -2.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -2.1181 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -2.0362 -2.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 -1.1028 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -0.0453 -2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 0.9459 -3.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3136 2.0329 -4.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3706 3.0214 -4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 -2.9559 -3.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7578 -3.0381 -3.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 -3.9360 -4.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8840 -3.6497 -5.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -4.5735 -6.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 -4.2490 -8.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -3.9231 -8.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -4.3411 -8.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 -5.2930 -3.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -6.0707 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -5.7429 -2.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -7.3746 -2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0101 -7.9726 -3.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5261 -9.1869 -2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 -9.8168 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 -9.2256 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 -8.0193 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 -11.3331 -1.0265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 -9.8916 -3.5946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 6 1 0 13 12 2 0 14 20 1 0 14 12 1 0 14 15 1 6 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 28 2 0 24 25 2 0 24 23 1 0 25 26 1 0 26 29 1 0 26 27 2 0 28 27 1 0 30 25 1 0 M END	3,960	0.218104	1.732404	4.827988	-6.854548	-1.76874	5.085808	-59,551.007714
2,843	CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl	RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 4.5295 -0.7135 4.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.5315 2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.7395 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.9541 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 -0.1930 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -1.4672 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -1.6512 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.0642 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 1.0278 -2.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -1.3203 -2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 2.2145 0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 3.4209 0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3965 3.9306 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 4.2819 2.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 4.6939 3.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7965 4.7811 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 4.4811 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 4.0751 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 3.7893 -0.9295 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 4.2552 3.8667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 4.5016 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 4.2941 -1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 5.6808 0.5561 N 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 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 2 0 10 8 1 0 11 4 1 0 12 11 1 6 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 21 23 1 0 21 12 1 0 22 21 2 0 M END	3,963	1.456439	1.193319	5.054929	-5.254518	-1.053081	4.201438	-50,009.418733
2,844	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 1.8237 0.5365 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.1098 -0.8158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 1.0848 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 1.1204 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -0.2266 -2.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -1.2093 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -1.2147 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -0.6501 -3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 -1.8732 -3.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -2.4404 -4.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -3.8158 -5.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 -4.4700 -6.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 -3.7705 -7.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -2.4074 -7.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -1.7594 -6.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 -0.4011 -6.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 0.3962 -5.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 0.3218 -4.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 1.1367 -3.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 2.0199 -4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 2.1186 -5.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 1.2917 -6.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 3.0340 -3.8904 Cl 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 4 1 0 5 6 1 0 6 7 1 0 7 2 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 16 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 8 1 0 20 23 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 M END	3,964	0.028018	0.767457	0.830332	-5.162	-1.333358	3.828642	-37,998.048955
2,845	C[C@H](C(=O)O)c1ccc(C[C@H]2CCCC2=O)cc1	RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 3.8936 -0.4309 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 0.0021 0.6927 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8535 0.7215 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 2.0719 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 2.7354 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 2.0734 -3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 0.7187 -2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 0.0536 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 2.8087 -4.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 3.5852 -4.3333 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2882 2.7747 -4.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3497 3.7725 -4.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 4.5697 -5.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 4.5344 -5.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 5.1386 -6.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 -1.1945 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -2.2282 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -1.0035 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 10 9 1 6 9 6 1 0 10 11 1 0 12 11 1 0 13 14 1 0 13 12 1 0 14 10 1 0 15 14 2 0 16 2 1 0 16 17 2 0 18 16 1 0 M END	3,965	3.549266	2.903464	-0.8694	-6.555223	-0.805457	5.749766	-21,990.284186
2,846	C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@H]2C1	RDKit 3D 17 20 0 0 1 0 0 0 0 0999 V2000 -4.3182 0.2016 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -1.2062 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.1225 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.3718 0.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -1.1115 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.3106 -1.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3345 1.0266 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 1.7773 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9113 0.9838 0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2802 0.9847 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 2.0069 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 1.3722 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.0688 -0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7552 -0.6362 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -0.3663 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 1.1309 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 1.6440 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 3 1 0 6 5 1 1 6 13 1 0 7 6 1 0 7 8 1 0 8 9 1 0 8 11 1 1 9 4 1 0 9 10 1 6 10 1 1 0 12 11 1 0 12 17 1 0 13 12 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 M END	3,966	-0.713308	-0.301061	-0.012655	-5.251797	2.106161	7.357959	-18,959.694711
2,848	CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O	RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.6147 -1.7121 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -2.0004 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.3874 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.5772 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -0.5743 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 -0.7292 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -1.8985 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 -2.9378 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.7537 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -3.7621 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -4.1408 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 -4.1641 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -5.3305 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 0.5309 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 1.6086 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 2.6788 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 2.2074 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 3.2079 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 3.3644 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 4.5203 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 4.1331 -1.5352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 2.8380 -1.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 2.3332 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 5 14 1 0 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 9 1 0 11 8 1 0 11 12 2 0 13 11 1 0 14 15 1 0 16 15 1 0 16 17 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 1 0 22 23 2 0 23 19 1 0 M END	3,969	-4.00084	5.3633	-0.790148	-5.956572	-0.971446	4.985126	-29,050.573423
2,849	CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2	RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.8528 3.4222 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 3.2096 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 1.8578 -0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6066 0.9261 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 1.8913 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 3.2646 -1.9150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4781 3.5012 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 2.4297 -1.2157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5684 1.9444 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 1.3248 -2.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 0.5107 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 0.6220 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -0.5519 -2.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -0.6931 -3.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -1.7431 -4.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -2.2938 -4.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 -3.3789 -4.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -3.6812 -3.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -2.9350 -2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -1.8647 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -1.5372 -2.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -2.1568 -5.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 9 1 6 4 3 1 0 6 5 1 1 5 4 1 0 6 2 1 0 7 6 1 0 7 8 1 0 8 9 1 0 10 11 1 0 8 10 1 6 11 12 2 0 13 11 1 0 14 13 2 0 15 16 1 0 15 14 1 0 16 21 2 0 17 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 13 1 0 21 20 1 0 22 15 1 0 M END	3,970	-2.248836	-1.790798	-3.827165	-5.679016	-1.053081	4.625935	-25,994.823068
2,850	O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12	RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.6745 1.3603 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.6643 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 0.4264 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -0.6371 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 -0.8803 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.3754 1.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 0.5083 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 1.6435 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 1.5938 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 2.5913 -3.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6879 0.2240 -2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 -0.8828 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -0.7295 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -2.1969 -2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -2.3463 -3.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -1.2526 -3.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 0.0267 -3.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -3.3857 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -4.3292 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -5.4729 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.6963 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 -4.7669 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -3.6227 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 9 1 0 11 12 2 0 12 13 1 0 13 7 1 0 14 12 1 0 14 18 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 11 1 0 18 19 2 0 19 20 1 0 21 20 2 0 22 21 1 0 23 18 1 0 23 22 2 0 M END	3,971	3.660851	-3.841455	2.794766	-5.78514	-1.093898	4.691243	-27,070.131403
2,851	CC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@H]1C2	RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 2.5713 -0.0355 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -0.0942 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -0.3937 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 1.1275 0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 2.4201 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 3.3243 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 4.8094 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 5.3215 -0.9501 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3060 4.5261 -2.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6473 4.8775 -3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 6.4228 -3.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1734 7.1900 -2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 6.7698 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 7.5969 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 6.8974 -5.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 7.7461 -5.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 6.2548 -6.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 6.5968 -7.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9726 5.7536 -7.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 6.3706 -8.2579 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3162 7.1727 -7.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 6.6527 -9.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 3.0310 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 2.5632 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 1.2011 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 0.2471 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 0.7131 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 2.0821 -2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 6 5 2 0 7 6 1 0 8 7 1 6 9 23 1 0 9 8 1 0 9 10 1 6 11 10 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 11 15 1 6 16 15 2 0 17 15 1 0 18 17 1 0 18 19 1 6 20 21 1 1 20 18 1 0 22 20 1 0 23 24 1 0 24 25 2 0 24 6 1 0 25 4 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 23 2 0 M END	3,972	-2.286797	-1.447016	2.161592	-5.096692	-0.059865	5.036827	-33,494.694571
2,852	O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12	RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.9291 -1.6024 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -1.3010 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -0.2579 -1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 0.9383 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 0.7586 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -0.3749 0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -0.4722 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -1.6205 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -1.5916 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.6013 2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -0.2251 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 0.8951 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 0.7597 1.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.2085 2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 2.3466 3.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5889 1.2394 3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -0.0409 3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 3.4113 2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 3.5332 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 4.6877 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 5.7428 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 5.6354 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 4.4809 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 9 11 1 0 9 10 2 0 11 17 2 0 12 14 2 0 12 11 1 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 19 2 0 18 14 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 18 1 0 M END	3,973	-2.296417	3.832565	-1.641287	-5.883101	-1.159205	4.723896	-27,610.674849
2,856	O[C@@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4	RDKit 3D 21 25 0 0 1 0 0 0 0 0999 V2000 3.9163 0.9846 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.3471 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 1.5010 -1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 1.4533 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 2.7154 -3.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 2.6588 -4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 3.8153 -5.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 4.9894 -4.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 5.0717 -3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 3.9098 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 3.9423 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4683 2.5845 -0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7117 2.4752 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 3.4937 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 4.8780 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7989 5.0747 -0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0215 5.1940 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 5.1390 -0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 5.9780 -5.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 5.3817 -6.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 4.0109 -6.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 12 3 1 6 5 10 2 0 5 4 1 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 1 6 11 12 1 0 11 16 1 0 12 13 1 0 13 1 1 0 13 14 2 0 15 14 1 0 16 15 1 0 16 17 1 1 15 18 1 6 19 8 1 0 20 21 1 0 20 19 1 0 21 7 1 0 M END	3,978	-0.268143	-3.072944	-0.523627	-5.406902	-0.002721	5.404181	-26,544.707103
2,857	CCN(CC)C(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1	RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 2.9240 1.1975 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 1.7165 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.1833 -3.6672 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 1.9829 -4.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 3.0610 -5.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 -0.0150 -4.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -0.6242 -3.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.6038 -5.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1162 -1.5260 -5.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.1847 -6.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -3.0942 -6.9568 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5145 -3.4132 -8.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -4.2634 -9.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -5.1762 -10.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -5.6257 -10.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 -5.0087 -9.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1515 -5.0730 -8.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 -4.2705 -7.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -3.4282 -6.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -3.3545 -7.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 -4.1598 -8.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -2.5420 -6.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.4113 -6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -2.8541 -6.2904 C 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 4 1 0 6 3 1 0 6 7 2 0 8 9 1 0 8 6 1 1 10 24 1 0 10 9 1 0 11 22 1 0 11 10 1 0 11 12 1 6 13 12 1 0 13 21 1 0 14 13 2 0 15 14 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 20 19 2 0 20 22 1 0 21 20 1 0 22 23 2 0 23 8 1 0 M END	3,981	-2.56047	0.779516	-2.171873	-5.009616	-0.438103	4.571513	-27,664.771507
2,858	CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21	RDKit 3D 19 22 0 0 1 0 0 0 0 0999 V2000 8.4063 -0.1476 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -0.2406 -0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 0.9592 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 2.2178 -0.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0806 1.8916 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 0.6401 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -0.5792 -1.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7861 -1.8035 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -2.0886 -3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -3.1940 -4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -2.8248 -5.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -1.4694 -5.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -0.5867 -6.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 0.7501 -5.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 1.2129 -4.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 0.3385 -3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -1.0003 -4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 3.3843 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 4.5854 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 18 1 1 4 3 1 0 5 4 1 0 6 5 2 0 6 7 1 0 7 2 1 0 7 8 1 6 9 8 1 0 10 9 2 0 11 12 1 0 11 10 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 16 6 1 0 17 16 1 0 17 9 1 0 19 18 1 0 M END	3,982	1.253902	-2.080492	-0.51463	-5.025943	-0.612256	4.413687	-21,911.50311
2,863	NCc1ccc(S(N)(=O)=O)cc1	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7263 1.1341 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 1.1943 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.0090 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -1.2290 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -1.2726 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -0.0981 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -0.1627 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 0.9167 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 0.0757 -0.1873 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -1.1652 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.3998 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.0134 1.4478 N 0 0 0 0 0 0 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 7 1 0 6 1 1 0 7 8 1 0 9 3 1 0 9 12 1 0 10 9 2 0 11 9 2 0 M END	3,998	-3.639389	-1.098574	3.399615	-6.69128	-0.870764	5.820515	-25,329.144864
2,864	CC(C)=CCC/C(C)=C/Cc1c(O)c(C)cc2c1[nH]c1ccccc12	RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 3.8774 -2.5104 -2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -1.5018 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 -0.1947 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 0.7896 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 0.4078 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -0.8855 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.8327 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.8906 2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.8473 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -1.5023 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -0.2119 4.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 0.7581 4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 0.4061 2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.1611 1.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 2.1687 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 3.2993 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 4.4144 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 4.7654 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 5.4442 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 5.5006 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 6.4899 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 7.6075 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 8.1060 3.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 8.4817 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 0.1584 -2.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 14 1 0 6 8 1 0 7 6 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 4 1 0 15 16 1 0 16 17 2 0 17 19 1 0 17 18 1 0 19 20 1 0 21 20 1 0 21 22 2 0 22 23 1 0 24 22 1 0 25 3 1 0 M END	4,000	0.485901	1.09295	-0.959657	-5.153836	-0.351027	4.802809	-27,828.746446
2,865	CC1(C)C[C@H]([C@]23C=C[C@](CO)(CC2)OO3)CC[C@@H]1Br	RDKit 3D 19 21 0 0 1 0 0 0 0 0999 V2000 0.8521 -0.3637 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -0.0429 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.2310 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -1.5208 -1.8248 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4517 -0.2506 -2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.9409 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 1.2095 -0.6922 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4820 2.0211 -0.2974 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -2.7098 -2.2361 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8931 -3.1374 -3.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 -4.4658 -3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 -4.8402 -2.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2117 -3.6912 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -2.5720 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -5.0361 -1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -3.8217 -1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -6.1932 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -7.2554 -3.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 0.2050 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 19 1 0 3 2 1 0 4 3 1 1 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 6 7 2 1 0 9 10 1 6 9 14 1 0 9 4 1 0 9 16 1 0 11 10 1 0 11 12 1 0 12 17 1 6 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 18 17 1 0 M END	4,001	-1.091346	1.197173	-1.113689	-6.081745	-0.342863	5.738881	-92,107.291976
2,867	CC(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	RDKit 3D 32 33 0 0 1 0 0 0 0 0999 V2000 2.9030 0.1481 -3.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -1.2413 -4.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -1.5106 -5.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -2.8351 -6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -3.1375 -7.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 -3.8474 -5.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -3.6096 -3.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -2.3259 -3.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -2.1955 -2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -3.2690 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -4.5428 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -4.7023 -3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -5.6846 -1.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 -5.8071 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 -4.8869 0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4249 -7.2618 0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9224 -7.3218 2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5178 -8.6800 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9982 -8.7139 3.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -10.0739 4.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0516 -10.1327 5.6579 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2050 -10.4576 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 -10.7884 6.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8128 -10.4058 8.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -8.1674 0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -8.9468 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -9.7571 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 -8.6635 -1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8618 -9.4932 -2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 -10.9497 -2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -9.3411 -3.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -8.8851 -3.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 8 1 0 3 2 2 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 10 2 0 11 10 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 16 1 0 14 15 2 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 24 1 0 23 22 2 0 25 16 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 30 1 0 29 28 1 0 31 29 1 0 32 29 1 0 M END	4,003	5.744241	1.054183	2.866444	-6.02188	-1.689827	4.332052	-41,111.30338
2,868	CCOC(=O)C[C@H](S[PH]([S])(OC)OC)C(=O)OCC	RDKit 3D 19 18 0 0 1 0 0 0 0 0999 V2000 0.9579 -3.2414 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 -2.6792 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 -3.7040 -1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -3.3857 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 -2.3142 -0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -4.5460 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -4.2206 -1.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3571 -3.8444 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1660 -2.9956 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -4.6099 1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 -4.3915 2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2383 -5.1611 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9261 -5.7449 -1.8104 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6761 -4.9684 -2.6926 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7653 -6.3569 -3.5004 S 0 0 0 0 0 1 0 0 0 0 0 0 9.2048 -3.7621 -3.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7694 -4.0465 -5.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2856 -4.0974 -1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4374 -3.2529 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 7 6 1 1 6 4 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 13 7 1 0 14 13 1 0 14 18 1 0 15 14 1 0 16 14 1 0 17 16 1 0 19 18 1 0 M RAD 1 15 2 M END	4,004	-3.871565	1.873038	-0.066374	-6.484473	-0.470757	6.013716	-53,923.756508
2,869	CC(C)OC(=O)[C](C(=O)OC(C)C)C1=[SH]C=CS1	RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 5.7717 0.9201 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -0.0750 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -1.3035 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -0.4836 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.9191 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.9678 1.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -1.3149 3.1394 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5552 -1.6918 4.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.7414 3.6095 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -2.2737 5.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -2.4657 6.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.1607 5.7042 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 -1.3494 3.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 -1.6475 4.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -1.0551 2.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 -1.0955 3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1025 -1.3751 1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6323 0.2221 3.8520 C 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 6 5 2 0 7 13 1 0 7 8 1 0 8 12 2 0 9 8 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 14 2 0 15 16 1 0 15 13 1 0 16 18 1 0 17 16 1 0 M RAD 1 7 2 M END	4,006	-0.019178	-0.002441	0.017797	-5.76065	-1.439482	4.321168	-42,564.116384
2,870	C[C@]1(O)O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	RDKit 3D 24 25 0 0 1 0 0 0 0 0999 V2000 -2.1017 0.9385 -8.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 1.3088 -7.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9051 0.0974 -6.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6141 -0.5474 -5.9385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7212 0.4842 -5.2390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4597 1.6302 -6.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6934 2.1860 -6.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 2.8084 -5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 3.8065 -6.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 1.0547 -4.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 0.3760 -2.8542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1808 1.3998 -1.7235 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4616 2.2573 -1.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6463 1.5428 -2.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6099 0.0181 -2.2237 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3231 -0.5280 -2.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -0.5042 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -1.9203 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 2.0118 -1.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 2.5288 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 2.1616 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.6945 -5.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 -0.8706 -7.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 2.0232 -7.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 22 1 1 5 10 1 1 6 8 1 1 6 5 1 0 7 6 1 0 9 8 1 0 11 10 1 6 11 16 1 0 11 12 1 0 12 13 1 0 13 20 1 1 14 15 1 0 14 19 1 1 14 13 1 0 15 17 1 1 16 15 1 0 17 18 1 0 12 21 1 6 3 23 1 6 24 2 1 0 M END	4,007	0.16303	2.229681	0.182953	-6.865432	0.710217	7.57565	-36,386.766485
2,871	CC1=C(CC/C(C)=C\CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1	RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 3.2885 0.5638 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -0.2793 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 0.2159 2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.6883 2.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.1868 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -2.5415 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -1.7519 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.4421 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 -0.3903 4.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 1.7216 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 2.4739 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 3.9469 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 4.9203 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 4.7782 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 5.5176 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 5.3413 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 4.6415 -2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9135 4.4047 -2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 4.7058 -1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6100 5.9381 -1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 5.9709 -0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0871 7.3143 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1304 3.6140 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 2.4321 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 1.7454 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 0.6715 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1123 2.5770 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 3.7729 0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4384 3.8972 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 4.2731 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 10 1 0 3 4 1 0 4 9 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 2 1 0 8 4 1 0 11 12 1 0 11 10 1 0 12 30 1 0 13 12 2 0 14 13 1 0 15 14 1 0 16 15 1 0 16 21 1 0 17 16 2 0 18 17 1 0 18 19 1 0 19 20 1 0 19 23 1 1 20 21 1 0 21 22 1 6 23 24 2 0 23 28 1 0 24 25 1 0 25 26 2 0 25 27 1 0 28 27 1 0 28 29 1 6 M END	4,009	-0.503383	2.387517	-2.943903	-5.76065	-1.580981	4.179669	-36,746.220648
2,873	CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12	RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 0.9836 -0.4266 -2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -0.2521 -2.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.7547 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 -0.5527 -1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -1.3026 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 -1.2822 -2.5651 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3475 0.1826 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 0.2074 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4304 -1.2501 -2.5262 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8599 -1.7777 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5995 -2.1963 -4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 -2.6575 -6.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 -2.6913 -6.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 -2.2615 -5.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -1.8018 -3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 -2.0685 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5378 -2.7574 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -3.5118 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 -3.5757 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 -2.8766 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4165 -2.1087 -1.4281 C 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 4 1 0 6 5 1 6 6 7 1 0 6 21 1 0 7 8 1 0 9 8 1 1 9 16 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 6 1 0 16 17 2 0 17 18 1 0 19 18 2 0 20 19 1 0 21 16 1 0 21 20 2 0 M END	4,011	-0.677197	1.261399	0.608508	-5.942966	-0.054423	5.888544	-22,605.41825
2,876	CN1[C@H]2CCC(C)(C)[C@@H]1C[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2	RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 0.5916 -0.4205 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 0.0402 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -1.0294 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -2.2455 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -1.8511 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8470 -1.1536 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 0.2982 1.3782 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6032 1.0659 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 0.2532 1.3331 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4293 -0.9850 2.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -1.6506 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 1.0109 2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 0.9271 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5002 0.3092 0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 1.6870 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9550 0.6266 3.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 -0.6319 2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0673 -1.3008 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1635 -0.5414 5.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4074 1.0078 4.9134 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1597 2.5145 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0260 3.8489 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 4.3382 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9288 3.3668 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5473 1.8377 0.7688 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 2.6079 3.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 1.3600 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 3 2 1 0 3 4 1 0 5 4 1 6 5 6 1 0 5 10 1 0 7 8 1 0 7 6 1 0 7 12 1 1 9 8 1 6 9 10 1 0 10 11 1 0 13 12 1 0 13 15 1 0 14 13 2 0 15 16 1 0 15 26 1 0 16 20 1 0 17 16 2 0 17 18 1 0 18 19 2 0 20 19 1 0 21 15 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 25 1 0 25 21 1 0 27 2 1 0 M END	4,019	-3.307653	-1.554464	-0.159982	-5.480373	-0.400007	5.080366	-51,518.140895
2,877	O[C@]1(c2ccc(Cl)cc2)c2ccccc2[C]2[N]CCN21	RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 -2.8358 -0.6642 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 0.1654 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 0.5636 -0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -0.3207 0.7523 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4358 -1.0433 1.5323 N 0 0 0 0 0 2 0 0 0 0 0 0 0.7089 -0.2219 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -0.7646 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -0.5023 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.2807 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 0.8191 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 0.5614 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 0.9484 -1.2447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7010 2.4231 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 2.8533 -2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 4.2098 -3.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 5.1384 -2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 4.7328 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 3.3757 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 6.8502 -2.6114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 0.2032 -2.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 6 1 0 4 5 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 6 1 0 12 20 1 6 12 11 1 0 12 3 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 16 1 0 M RAD 2 4 2 5 2 M END	4,020	1.326828	-1.530327	-0.625978	-6.008274	-1.186416	4.821857	-34,352.82496
2,880	c1ccc([C@H]2CCC[C@@H]2N/C2=N\CCCCCCCCCCC2)cc1	RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 2.3812 2.5424 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 1.2553 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -0.0956 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -0.8736 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 -2.3077 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -2.4250 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -1.9441 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -0.7377 0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -0.1694 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.3581 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.1083 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 2.1252 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 2.6565 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -2.7952 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -4.2246 -0.7454 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2239 -5.1287 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 -6.5240 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -6.2720 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -4.7331 -2.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8759 -4.2357 -3.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -4.5547 -3.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -4.0798 -4.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 -3.2766 -5.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -2.9538 -5.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -3.4300 -4.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 8 2 0 7 6 1 0 9 10 1 0 9 8 1 0 11 10 1 0 11 12 1 0 13 12 1 0 13 1 1 0 14 7 1 0 15 14 1 6 15 16 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 15 1 0 19 20 1 6 21 20 2 0 22 21 1 0 23 24 1 0 23 22 2 0 24 25 2 0 25 20 1 0 M END	4,024	-0.840581	-3.255779	-1.307593	-5.624593	-0.14422	5.480373	-27,419.221285
2,881	NCC[C@@H]1CCC[C@H](CCN)N1	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7155 1.5337 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 1.4490 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 0.0674 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4660 -0.9543 0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.9791 -0.1149 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5592 0.3749 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -2.1753 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -2.4253 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 -3.6913 0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -0.1052 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 0.8008 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 0.5069 0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 10 1 1 3 4 1 0 5 6 1 0 5 4 1 0 5 7 1 1 8 9 1 0 8 7 1 0 11 12 1 0 11 10 1 0 M END	4,025	0.628636	0.521664	-1.642009	-5.812352	2.280314	8.092666	-14,145.626437
2,882	C=C=CCNCCCCNCC=C=C	RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.7970 1.6762 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.0343 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 0.4033 -2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 1.0787 -2.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 0.7339 -1.5768 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -0.5700 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -0.8123 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 -2.1932 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 -2.4522 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0015 -2.3585 1.8199 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 -2.4124 2.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5714 -3.7619 3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1860 -4.9133 2.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7878 -6.0548 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 2 0 14 13 2 0 M END	4,026	1.493092	-0.64731	-0.303216	-5.853169	0.446267	6.299436	-15,746.503848
2,883	CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)OC)[C@@H](C)CC	RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 3.5010 5.4920 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 5.9479 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 6.2438 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 5.0953 -0.8124 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 4.0742 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 4.0233 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 2.9230 -0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2888 2.2105 -1.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4090 3.0970 -1.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 2.5857 -2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 2.0521 -2.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4806 3.5260 -3.6904 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 3.8188 -4.8249 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5659 5.3453 -5.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9222 5.9532 -5.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 5.7475 -6.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 5.4214 -7.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 2.9385 -5.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2170 3.0654 -6.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 2.0057 -6.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 1.5874 -5.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 0.2263 -6.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 0.3469 -7.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 1.1574 -7.5998 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8538 0.2412 -7.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6272 -0.1913 -8.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8757 -0.0915 -5.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 -0.9707 -5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 2 0 7 5 1 6 8 9 1 0 8 7 1 0 9 7 1 0 10 11 2 0 8 10 1 6 12 10 1 0 13 12 1 1 14 13 1 0 14 15 1 6 16 14 1 0 17 16 1 0 18 13 1 0 19 18 2 0 20 18 1 0 20 21 1 0 22 21 1 0 23 24 1 0 23 22 1 0 24 25 1 1 24 20 1 0 25 27 1 0 26 25 2 0 27 28 1 0 M END	4,027	-2.696606	0.288677	-2.188174	-6.718491	-0.468036	6.250455	-36,961.391616
2,884	CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O	RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 9.2229 8.7533 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6193 8.2154 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 7.1776 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9540 5.8542 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 4.8219 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2410 3.4517 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 3.4605 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 2.0633 3.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4359 1.9725 4.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5098 2.9723 5.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9481 2.8175 7.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1902 3.6196 7.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2637 4.6066 8.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5026 5.4177 8.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3009 6.8939 8.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0131 7.6365 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8103 9.1085 7.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0391 9.9513 7.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 11.4540 7.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8112 12.1197 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9796 12.5592 9.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5678 12.1573 7.6310 O 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 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 1 0 19 18 1 0 19 20 1 0 20 21 2 0 22 20 1 0 M END	4,028	0.712501	-2.461519	-3.734386	-6.375628	0.081634	6.457262	-25,388.747703
2,887	CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 0.8714 -0.0590 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -0.0592 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.2060 1.0288 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4178 -2.5824 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -2.8922 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -1.6767 -1.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4353 -1.3835 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 -0.3722 -1.3055 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9577 -0.5601 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 0.6464 -1.7035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 1.8397 -2.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.2926 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 12 1 0 2 3 1 0 3 4 1 6 5 4 1 0 6 5 1 1 6 7 1 0 7 3 1 0 8 9 1 6 8 6 1 0 8 2 1 0 10 8 1 0 11 10 1 0 M END	4,032	-0.048167	-0.319399	-0.822617	-5.619151	1.970104	7.589255	-13,239.512446
2,888	CN(CCCl)CCCl	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9109 0.6425 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -0.3996 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -1.4552 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -1.0438 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -2.3307 3.4535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.8761 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.0577 -2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -0.5093 -4.0391 Cl 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 6 2 1 0 7 6 1 0 8 7 1 0 M END	4,033	-0.746124	1.746111	0.355947	-6.397397	0.427219	6.824615	-31,899.677652
2,889	Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1	RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 10.8184 3.9923 -5.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0334 2.8124 -4.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0787 2.9723 -3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 1.8929 -3.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 0.6186 -3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5287 0.4372 -4.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 1.5250 -5.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 2.1086 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 2.4581 -2.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 3.7530 -3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 4.1918 -3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 3.0619 -2.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 1.9448 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 1.3993 -3.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 2.7334 -1.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1136 3.9027 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 4.7576 -1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 5.7801 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 5.9649 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 5.1217 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 4.1025 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 1.4853 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.3974 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 0.2690 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -0.7870 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -0.7280 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 0.4091 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 -2.2147 -1.4692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 8 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 15 12 1 6 13 14 1 0 13 12 1 0 14 9 1 0 15 22 1 0 15 16 1 0 16 21 2 0 17 18 2 0 17 16 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 27 2 0 23 24 2 0 23 22 1 0 24 25 1 0 25 28 1 0 25 26 2 0 27 26 1 0 M END	4,034	2.575189	1.706443	-0.588112	-5.428671	-0.47892	4.949751	-41,867.407253
2,890	Cc1ccc(Cl)c([N]c2ccccc2C(=O)O)c1Cl	RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.6251 1.0602 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.6918 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -0.6419 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -1.0555 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 0.0393 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 1.3692 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 1.6975 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -0.3132 0.1490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -2.3283 0.4750 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8825 -3.3668 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -3.2141 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -4.3007 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -5.6053 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -5.7807 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.7044 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -5.0311 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 -6.1816 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -3.9958 1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -1.8908 0.9312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 19 1 0 4 9 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 10 15 1 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M RAD 1 9 2 M END	4,036	-4.41421	7.299683	-2.547019	-1.262608	2.742908	4.005516	-45,311.958292
2,893	COC(=O)[C@H](N)CS	RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.1481 -0.2827 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -0.3155 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -0.9205 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -1.4119 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.8431 0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9110 0.4828 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7128 0.8012 1.5368 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -2.0716 1.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 5 8 1 1 5 6 1 0 6 7 1 0 M END	4,040	-0.88406	1.004491	-0.042331	-6.489915	-0.168711	6.321205	-20,714.021824
2,895	CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 2.2595 -0.5042 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -0.1328 -1.4678 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0602 1.3270 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 1.5357 -2.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9363 0.6156 -4.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8055 0.9003 -5.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 2.3890 -5.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 3.2762 -4.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.9983 -3.2890 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6461 4.1175 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 5.3343 -2.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 4.8351 -4.4258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7068 5.2090 -5.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 5.1307 -6.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 5.6791 -5.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 5.3355 -4.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 6.6608 -5.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 7.4447 -4.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 7.0119 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 2.9952 -3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -0.9126 -3.7264 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1650 -1.0983 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -2.1155 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -3.1839 -3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -4.0904 -3.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -3.1091 -4.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.6650 -5.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -1.5184 -3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 1 1 5 21 1 0 5 4 1 0 5 6 1 6 7 6 1 0 7 8 1 0 8 20 1 1 8 9 1 0 9 4 1 0 9 10 1 1 11 10 1 0 12 13 1 0 12 8 1 0 12 11 1 0 13 15 1 0 14 13 2 0 12 16 1 6 17 18 2 0 17 16 1 0 19 17 1 0 21 28 1 1 21 22 1 0 22 2 1 0 23 22 2 0 24 25 2 0 24 23 1 0 26 24 1 0 27 26 1 0 27 21 1 0 M END	4,042	-3.170735	1.958117	2.404597	-6.288551	-1.278935	5.009616	-33,631.565809
2,896	Cc1cccc(Nc2ccccc2C(=O)O)c1C	RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1183 0.2791 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.0044 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -1.2477 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -1.4547 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.4477 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.7773 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 0.9949 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -2.7304 -0.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 -2.8437 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -1.9408 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 -2.0808 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -3.1376 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2291 -4.0384 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -3.9033 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 -4.9183 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -5.8941 -2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -4.6835 -2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.3591 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 18 1 0 4 8 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 2 0 17 15 1 0 M END	4,044	-1.422451	4.571997	3.99011	-5.997389	-1.246281	4.751108	-21,384.093035

2,730

C[C@@H](CCc1ccccc1)C(=O)NO

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.7572 -0.9842 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -0.1223 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7807 1.3348 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 2.1481 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 3.5638 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 4.5891 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 5.8879 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 6.1850 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7822 5.1744 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 3.8773 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.1340 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.0796 -1.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -0.3066 1.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -0.4724 1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 11 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 11 13 1 0 12 11 2 0 14 13 1 0 M END

3,787

2.415447

-1.186255

1.16777

-6.438214

0.051702

6.489915

-17,234.600748

2,733

Cc1c(C)c(CONC(=O)c2ccccc2)c(C)c(C)c1Br

RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.2433 1.1879 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 1.3067 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 2.5001 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 2.5939 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 1.5629 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 0.3635 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.2332 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -1.0718 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -1.0396 -2.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -0.7337 -3.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -1.8076 -3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -2.9179 -3.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -1.4739 -5.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -2.5371 -6.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -2.2995 -7.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 -0.9991 -7.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 0.0621 -6.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.1717 -5.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -0.7428 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 1.6772 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 4.2749 0.7602 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 3.6325 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 22 1 0 4 3 1 0 4 21 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 12 2 0 11 10 1 0 13 11 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 13 1 0 19 6 1 0 20 5 1 0 M END

3,790

-0.306404

1.259981

-2.127348

-6.283109

-1.175532

5.107577

-94,614.077017

2,734

COc1ccc(C(=O)[C@H](O)c2ccccc2)cc1

RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.2298 0.8838 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -0.5020 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -1.3162 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 -2.6712 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 -3.5862 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 -3.1786 2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 -1.8220 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.8922 2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -4.1083 3.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 -3.7196 3.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -5.6159 2.7241 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4742 -5.8310 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 -5.3360 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 -5.5532 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 -6.2728 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 -6.7779 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -6.5581 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6369 -6.2860 3.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 9 10 2 0 11 9 1 0 11 18 1 1 12 11 1 0 13 12 2 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 12 1 0 M END

3,791

-2.458789

3.805521

-2.379847

-6.394675

-1.621799

4.772877

-21,923.68085

2,737

COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC

RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 0.8029 -1.2103 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.8547 1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 -1.8103 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -3.0066 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -3.9255 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -3.6931 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -2.4933 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -1.5748 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 -2.3391 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -3.2784 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 -4.3758 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 -4.6453 -0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8115 -1.2000 0.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1388 -0.7921 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2728 -1.5573 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5335 -1.0442 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7258 0.2105 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 0.9622 2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 0.4721 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9384 0.7433 2.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 -2.1039 0.7909 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -3.1302 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -4.2758 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 9 13 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 14 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 17 20 1 0 19 18 1 0 21 16 1 0 22 4 1 0 23 22 1 0 M END

3,795

-4.139093

0.523395

1.33937

-5.428671

-1.306146

4.122525

-97,469.174394

2,738

COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC

RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 1.4960 -1.9928 2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -1.4154 1.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 -0.4694 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -0.8216 3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 0.1516 4.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.4906 3.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 1.8364 2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 0.8285 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 3.2181 2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8482 4.0954 2.9509 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 3.6343 4.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 2.4105 4.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 3.6285 1.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 4.8892 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 4.9492 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 6.1581 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 7.3523 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 7.2610 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 6.0670 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 8.8474 0.9942 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 8.5482 -1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 6.2096 -3.1800 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.1322 3.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -2.5533 5.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 23 1 0 4 5 1 0 6 5 2 0 6 12 1 0 7 6 1 0 8 3 1 0 8 7 2 0 9 7 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 9 1 0 14 19 1 0 14 13 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 18 20 1 0 21 17 1 0 22 16 1 0 23 24 1 0 M END

3,796

-2.529797

-5.268225

-0.005662

-5.619151

-1.425877

4.193274

-167,491.569184

2,739

CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1

RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.8992 3.8279 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 3.2948 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 4.1510 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 1.8626 0.9594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7871 1.3374 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.0951 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 0.6452 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 1.4846 -2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -0.8108 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 -1.1723 -2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 -2.5215 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -2.9051 -3.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 -4.2260 -3.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -5.2266 -3.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 -4.8888 -2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 -3.5348 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -3.1429 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -1.8234 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 0.9906 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -0.3885 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 -0.5247 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -1.7861 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -2.9358 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -2.8118 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -1.5454 2.2379 C 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 19 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 9 18 1 0 10 9 2 0 11 10 1 0 11 16 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 20 19 1 0 20 25 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END

3,797

0.795787

-2.052967

1.832901

-5.766092

-1.62452

4.141573

-27,796.010893

2,742

Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2

RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7224 -0.6454 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.4311 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 0.8361 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 1.0617 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -0.0378 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.3088 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -1.4977 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4135 0.1412 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.6833 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 1.9476 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3428 2.4027 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3617 1.6337 3.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6840 0.4252 2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0313 -0.0463 1.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 2.8129 0.9781 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 2.4509 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 3.4541 -0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 3.2876 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 4.2336 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 5.6384 -1.5489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 5.7613 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 4.8459 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 6.3054 -2.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 16 1 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 5 1 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 10 1 0 16 15 2 0 17 22 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 20 1 0 20 21 1 0 21 22 1 0 23 20 1 0 M END

3,802

-2.066504

-0.122502

-0.819307

-5.113019

-1.091177

4.021843

-26,457.982839

2,745

CN(C)c1ccc(C(=O)NCCCC(=O)NO)cc1

RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 2.1272 -2.0467 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -0.6828 0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 0.1851 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -0.1423 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 1.2284 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 1.7556 2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 0.9602 3.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -0.3896 2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -0.9355 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 1.4530 4.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 0.8250 4.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 2.6334 4.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 3.1610 5.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 4.2544 5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0773 3.7757 4.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7980 3.6979 3.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 4.6641 2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0616 2.4958 2.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 2.4101 1.3341 O 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 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 10 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 12 1 0 12 13 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 2 0 18 16 1 0 19 18 1 0 M END

3,809

-5.549186

-1.153221

0.183312

-5.420508

-0.685727

4.734781

-24,401.043759

2,746

CN(C)c1ccc(C(=O)NCCCCC(=O)NO)cc1

RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 0.7144 -0.1531 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.3375 -0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 0.4579 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -1.3332 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -2.1504 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -3.1509 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -3.3909 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -2.5714 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 -1.5758 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -4.4488 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -4.3763 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 -5.5134 2.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -6.6591 2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 -7.8565 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0348 -7.5462 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5238 -7.2545 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1543 -6.5179 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 -7.0361 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 -5.1878 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 -4.4379 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 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 10 11 2 0 10 12 1 0 12 13 1 0 14 13 1 0 15 16 1 0 15 14 1 0 17 19 1 0 17 16 1 0 18 17 2 0 20 19 1 0 M END

3,810

-8.004555

2.276473

1.079806

-5.502142

-0.756477

4.745666

-25,470.880252

2,752

C=C1C(=O)[C@]23[C@H](O)C[C@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@H]1[C@@H]3O

RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 1.3588 -0.0147 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 0.8582 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 2.3443 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 2.9305 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 2.8505 2.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5715 1.3702 2.7521 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1959 0.6019 1.5218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3584 -0.9063 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.6101 2.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4404 -0.8639 3.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2488 0.6617 3.2418 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4938 1.4338 4.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 0.6639 4.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 -0.8085 5.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0345 -1.4723 3.9056 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0771 -2.8727 4.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -0.9526 6.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.9949 7.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -1.0666 4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -1.3530 5.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -2.9530 2.8367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 1.5141 3.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 0.6248 3.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4025 3.6689 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 0.5372 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 11 1 0 6 22 1 1 7 8 1 1 7 6 1 0 8 9 1 0 9 21 1 1 9 10 1 0 10 15 1 0 10 19 1 1 11 10 1 0 11 12 1 1 12 13 1 0 14 13 1 6 14 17 1 0 15 16 1 1 15 14 1 0 17 18 2 0 19 20 2 0 19 17 1 0 22 23 1 0 5 24 1 6 25 2 1 0 M END

3,819

-2.562792

1.300116

-0.745889

-6.606924

-2.070786

4.536138

-31,463.036857

2,756

CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O

RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 3.7833 -2.0791 -2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -1.8662 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -1.5959 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -2.0101 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -1.6561 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -1.8832 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 -1.3023 3.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -0.1500 3.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 -2.3307 4.6109 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -3.5393 3.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -3.3483 2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -4.2346 1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -4.7877 4.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 -5.9402 4.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0737 -7.1675 4.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -7.2498 5.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 -6.0922 6.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 -4.8598 5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2919 -2.0914 5.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 -2.7681 6.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9658 -2.5046 7.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -1.5672 8.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 -0.8953 7.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -1.1586 6.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 11 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 19 1 0 10 13 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 18 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 17 2 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 23 22 1 0 24 23 2 0 M END

3,824

2.581043

-1.727234

1.026006

-5.964736

-0.857159

5.107577

-29,116.968935

2,757

C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1

RDKit 3D 19 20 0 0 1 0 0 0 0 0999 V2000 1.0992 1.3418 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.6593 -0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7022 -0.4192 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -0.0894 -2.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -1.0753 -3.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1195 -2.4119 -3.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -2.7628 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 -1.7547 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -4.1609 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -4.3242 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -5.3460 -2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 -6.5474 -2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -7.6950 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -7.6645 -3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -6.4825 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 -5.3256 -3.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 1.7040 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.8962 -0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 1.1965 -0.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 8 2 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 9 10 2 0 11 12 2 0 11 9 1 0 13 12 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 11 1 0 17 2 1 0 17 18 2 0 19 17 1 0 M END

3,825

-2.223108

-4.179033

-3.32277

-6.922576

-2.046296

4.87628

-22,961.543387

2,762

c1coc(CNc2ncnc3nc[nH]c23)c1

RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.3543 0.8112 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.0974 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -1.0067 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -0.6662 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 0.4378 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -1.5289 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -2.9178 0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 -3.8757 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -3.4910 -0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 -4.4406 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -5.7561 -0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -6.1491 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -5.2511 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -6.0432 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -7.3377 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -7.4501 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 1 1 0 6 7 1 0 6 4 1 0 8 13 1 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 16 1 0 12 13 2 0 13 14 1 0 15 14 1 0 16 15 2 0 M END

3,830

-6.393208

3.01486

1.858198

-6.043649

-0.6694

5.374249

-20,012.38308

2,765

O=c1cc(CO)occ1O

RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9256 1.1407 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 1.2747 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 0.2005 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -1.0499 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.2880 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -0.1621 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -0.3211 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -2.5260 0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 2.5766 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 2.7810 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 2 0 2 9 1 0 2 3 1 0 3 4 1 0 5 4 2 0 5 8 1 0 6 5 1 0 7 6 2 0 9 10 1 0 M END

3,840

3.297714

-0.116593

0.156796

-6.378349

-1.224512

5.153836

-14,505.902239

2,766

NCc1cc(=O)c(O)co1

RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.9486 1.1325 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.2884 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 0.2263 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -1.0311 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -1.2898 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 -0.1785 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -0.3560 -0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -2.5373 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 2.6032 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 2.8148 1.1668 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 8 1 0 6 7 2 0 6 5 1 0 9 2 1 0 9 10 1 0 M END

3,841

4.48865

1.586791

-0.040114

-6.176984

-0.974168

5.202817

-13,965.398768

2,767

O=C(O)c1cc(=O)c2ccccc2[nH]1

RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.4629 -0.6548 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.7501 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 1.3948 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 0.6315 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.7800 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.4051 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -1.5948 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -2.8274 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -0.8181 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 0.5462 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.2493 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 1.4514 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 2.6529 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 0.8863 -0.2109 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 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 7 1 0 10 9 2 0 10 11 1 0 11 4 1 0 12 10 1 0 12 13 2 0 14 12 1 0 M END

3,845

-1.80972

1.592184

-0.237923

-6.236849

-2.236776

4.000074

-18,115.224492

2,768

C=C(CCC[C@H](N)C(=O)O)C(=O)O

RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.9653 -0.5698 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -0.4771 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 0.8564 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 1.1336 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4767 2.5177 2.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 2.8793 3.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5811 1.8899 4.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 1.4884 4.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 1.5399 5.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 4.2581 3.6184 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 -1.7771 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -2.8623 0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -1.6929 2.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 11 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 10 1 1 6 7 1 0 7 8 2 0 7 9 1 0 11 13 1 0 12 11 2 0 M END

3,847

3.062608

5.950403

-0.56036

-6.903528

-1.385059

5.518469

-18,185.430446

2,769

O=C(O)[C@@H](O)Cc1ccccc1

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -2.0370 0.4825 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.5289 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 1.2542 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -0.0683 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -1.1102 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -0.8389 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -0.3599 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -0.5184 1.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3002 -0.7949 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -1.7770 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 0.1477 1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 0.6482 2.2923 O 0 0 0 0 0 0 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 7 8 1 0 8 12 1 1 9 8 1 0 9 11 1 0 10 9 2 0 M END

3,848

-4.833206

2.224695

0.195391

-7.017816

-0.593208

6.424608

-15,637.118755

2,770

Cc1ncc(COP(=O)(O)O)c(CN[C@@H](/C=C/OCCN)C(=O)O)c1O

RDKit 3D 26 26 0 0 1 0 0 0 0 0999 V2000 0.3232 0.0630 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8181 0.1396 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 1.2866 -1.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.3560 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 0.3095 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 -0.8927 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.9799 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -2.1233 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -2.0622 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -3.3219 -0.5255 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -4.5268 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2707 -5.7891 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -6.5897 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -7.6758 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -8.5514 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 -9.5740 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -10.4730 2.3532 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -4.6019 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 -3.6629 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -5.7988 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 0.4773 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6094 0.3556 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1452 -0.1436 0.7266 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 0.1028 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5399 0.5591 2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0848 -1.6524 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 7 8 1 0 11 10 1 6 10 9 1 0 12 11 1 0 12 13 2 0 14 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 11 1 0 18 20 1 0 19 18 2 0 21 5 1 0 21 22 1 0 22 23 1 0 23 26 1 0 23 25 1 0 24 23 2 0 M END

3,856

-2.859942

-8.053317

2.885524

-5.986505

-0.851716

5.134788

-45,012.474954

2,771

N[C@@H](CP(=O)(O)O)C(=O)O

RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 2.1711 0.6497 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 1.4242 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4626 2.4234 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 2.3093 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 3.4414 -1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.4931 0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -0.4831 0.5338 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 0.2310 1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -1.5288 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 -1.3815 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 7 1 0 2 6 1 6 3 2 1 0 4 3 2 0 5 3 1 0 7 9 1 0 7 8 2 0 10 7 1 0 M END

3,857

-1.55161

2.858598

-2.540208

-7.502179

-0.527901

6.974278

-24,257.3723

2,772

O=C(O)C[C@H](Cc1ccccc1)C(=O)O

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -1.6518 0.0156 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 0.3614 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 0.2625 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -0.1841 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -0.5281 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.4283 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.2974 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -1.6668 -0.0734 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6329 -1.5917 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 -2.6981 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 -3.6687 -1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 -2.4930 -1.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -2.7579 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -2.5130 2.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -4.0269 0.5604 O 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 7 1 1 8 13 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 0 13 14 2 0 15 13 1 0 M END

3,858

2.347922

1.582586

-3.994175

-6.5008

-0.710217

5.790583

-19,791.482153

2,773

CC(C)(NBr)C(C)(C)C(=O)O

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.9947 -0.8146 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.5904 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 1.6801 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 0.4140 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -1.6795 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -0.3832 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 0.2962 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -0.2843 -4.1934 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 -0.6791 -2.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -1.9350 1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -2.5484 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 4 7 1 0 5 10 2 0 6 1 1 0 6 5 1 0 6 2 1 0 7 6 1 0 8 9 1 0 9 7 1 0 11 5 1 0 M END

3,859

-2.849722

3.829321

-1.827922

-6.982441

-2.231334

4.751108

-83,110.065735

2,774

CC(C)[C@H](NC(=O)[C@@H](CS)NC(=O)CCC[C@H](N)C(=O)O)C(=O)O

RDKit 3D 24 23 0 0 1 0 0 0 0 0999 V2000 3.7477 6.6398 3.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 5.8398 2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 6.2804 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 5.8338 0.9963 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4067 7.2294 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 7.7304 0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 7.8769 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 5.1159 0.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.7641 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 3.0427 0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 3.1586 0.4866 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7826 1.9427 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 0.9776 -0.6843 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 4.1300 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 4.3648 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2065 3.9121 1.9022 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0725 5.2763 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5061 4.7483 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7617 3.4683 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2091 2.9487 -0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3300 1.5919 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8951 1.4029 -2.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7060 0.6022 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1674 3.9259 -0.8862 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 4 8 1 1 9 8 1 0 9 10 2 0 11 9 1 0 11 12 1 6 13 12 1 0 14 11 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 15 1 0 19 20 1 0 19 18 1 0 21 23 1 0 21 20 1 0 22 21 2 0 20 24 1 6 M END

3,860

-1.446496

2.642289

-0.90964

-6.462704

-0.356469

6.106235

-42,514.911102

2,778

COC(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-]

RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 6.9064 2.2228 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 1.7364 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 1.3034 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 1.3350 1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 0.6919 -1.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9255 -0.7656 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -1.7152 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -3.0224 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 -2.7837 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0806 -2.5441 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -2.5123 2.6583 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5090 -2.4506 1.5878 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1497 -1.4141 2.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2808 -1.1559 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5662 -0.8837 3.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 0.8526 -0.9675 N 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 16 1 1 5 3 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 12 1 0 10 11 1 0 12 13 1 0 13 15 1 0 14 13 2 0 M CHG 2 13 1 15 -1 M END

3,864

-1.347134

-1.936176

-0.69878

-6.446377

-2.024527

4.42185

-23,138.057364

2,780

N[C@H](C(=O)O)c1ccccc1

RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.9448 -0.0563 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 1.1475 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 1.2100 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 0.0732 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.1318 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 -1.1966 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.1304 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9954 -0.5144 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -1.1969 1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -0.2069 2.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -0.4107 -1.2118 N 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 7 1 0 4 5 2 0 6 5 1 0 7 8 1 0 8 10 1 0 9 8 2 0 7 11 1 6 M END

3,866

-3.667131

1.220595

-0.559553

-6.704885

-0.674842

6.030043

-14,026.538409

2,784

OC[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO

RDKit 3D 23 23 0 0 1 0 0 0 0 0999 V2000 0.3704 -2.7005 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -3.6690 1.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9311 -2.9836 1.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7267 -2.4122 -0.3764 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0989 -3.4331 -1.3199 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1318 -4.1101 -0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1343 -4.5818 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -5.2973 -1.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -5.2975 -2.4519 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0467 -6.6963 -2.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0825 -7.8795 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -8.0354 -3.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -6.8904 -3.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -4.9034 -3.7516 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4143 -4.9785 -5.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6060 -4.4421 -6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -4.4422 -7.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -4.1938 -4.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -5.5806 -3.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -4.3736 -1.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -1.9426 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -1.9297 1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -1.4818 1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 22 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 6 8 1 6 9 10 1 0 9 8 1 1 11 10 1 0 12 11 1 0 10 13 1 6 14 9 1 0 15 18 1 1 15 14 1 0 16 15 1 0 17 16 1 0 14 19 1 6 5 20 1 1 4 21 1 6 23 1 1 0 M END

3,871

-1.592615

-3.441796

-3.5195

-6.454541

0.81362

7.268161

-35,349.489357

2,785

OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@](O)(CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O

RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.7330 0.8753 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -0.0498 -0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2885 -0.2698 0.8504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4471 -1.1632 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9296 -2.4725 -0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8547 -2.1517 -1.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1722 -1.3372 -0.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -3.3672 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 -3.3160 -2.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0758 -3.9471 -1.6916 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7940 -5.3668 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -5.6701 -3.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7769 -4.2896 -3.6505 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7189 -3.9038 -4.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -6.6200 -2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -6.0000 -2.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -6.3248 -3.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -3.6136 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -4.1506 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -3.3068 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2997 -1.4367 1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 0.9842 1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 0.8177 -2.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 22 1 6 4 3 1 0 4 21 1 1 5 4 1 0 5 20 1 1 6 7 1 0 6 5 1 0 7 2 1 0 6 8 1 1 9 10 1 0 9 8 1 1 10 18 1 1 11 10 1 0 12 17 1 6 12 15 1 0 12 11 1 0 13 12 1 0 13 9 1 0 13 14 1 6 15 16 1 0 18 19 1 0 23 1 1 0 M END

3,872

4.327456

-0.317774

0.516247

-6.816452

1.322473

8.138925

-35,317.129763

2,787

Nc1ccn([C@@H]2CS[C@@H](CO)O2)c(=O)n1

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.3769 -0.3127 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -0.3409 0.0714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8658 0.4872 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.8536 -2.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2262 -0.1609 -2.2509 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 2.3626 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 2.7808 -1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -1.7139 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -2.1369 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -3.3962 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -4.2236 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -3.8219 1.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 -2.5673 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -2.1130 1.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -5.5077 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 6 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 4 6 1 1 6 7 1 0 8 13 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 15 1 0 11 12 2 0 13 12 1 0 13 14 2 0 M END

3,877

3.796302

-0.869881

-4.153611

-6.1661

-0.783688

5.382412

-29,921.145582

2,788

Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1

RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.1077 -0.4526 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -1.0721 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 -0.4340 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 0.8480 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 1.4763 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 0.8280 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 3.0727 -1.2808 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 1.6413 -1.1171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.1684 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -0.7274 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 -1.4680 1.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -2.6281 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -3.1321 -0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -2.3693 -0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 -3.3777 0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 0.3954 1.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 9 1 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 9 10 2 0 10 11 1 0 10 16 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 12 1 0 M END

3,878

0.660608

0.346769

3.49247

-6.079023

-1.278935

4.800088

-41,941.014935

2,789

CCCCCCCC/C=C/CCCCCCCc1cc(O)ccc1O

RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 6.3440 12.5491 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 11.1451 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6946 10.8003 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 9.3944 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0620 9.0505 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1568 7.6206 -1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2197 7.3339 -3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3683 5.9207 -3.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 5.6179 -4.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5363 6.4910 -4.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7697 6.1779 -5.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9855 4.7099 -6.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2738 4.4945 -6.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5685 3.0264 -7.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5525 2.3355 -8.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4503 2.9567 -9.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5010 2.1977 -10.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9688 0.8088 -10.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0120 0.6358 -11.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4460 -0.6413 -12.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8543 -1.7730 -11.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8197 -1.6183 -10.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3873 -0.3326 -10.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1848 -2.6783 -10.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5657 1.7740 -12.3556 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 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 23 2 0 19 18 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 25 19 1 0 M END

3,880

1.6833

-1.47895

-1.674709

-5.349758

0.019048

5.368806

-28,565.844545

2,790

N#C/C(=C1/SC[C@@H](c2ccccc2Cl)S1)n1ccnc1

RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 -1.0327 -0.7774 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 0.5116 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3207 1.5508 0.1711 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 0.2029 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 0.3787 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 1.6680 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 2.7225 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -0.7255 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -1.0008 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 -2.1169 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 -2.5388 0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.6877 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -1.3960 -0.2039 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 0.3706 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -0.7812 2.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -0.8959 4.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 0.1493 4.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 1.3080 4.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 1.4078 2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.9020 1.9426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 1 2 1 0 2 14 1 1 3 2 1 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 3 0 8 5 1 0 8 12 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 4 1 0 14 19 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 19 1 0 M END

3,881

-6.930221

-2.328817

0.86105

-6.255897

-1.703433

4.552465

-53,342.190094

2,791

Cc1c(OCC(F)(F)F)ccnc1C[S@@H]([O])c1nc2ccccc2[nH]1

RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 0.6598 -0.3378 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -0.3689 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 0.7874 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 0.7951 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -0.3802 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -1.4940 -1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -1.4827 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -2.7895 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -3.8166 1.0266 S 0 0 1 0 0 0 0 0 0 0 0 0 1.2782 -5.1953 0.6057 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5436 -4.0205 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -3.1936 1.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.8708 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -3.4713 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 -4.3588 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 -5.6252 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -6.0437 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -5.1476 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -5.2079 0.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.8487 0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.9513 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 4.0956 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 4.4760 0.1145 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 5.1542 0.7520 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 3.7738 -0.9251 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 20 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 9 8 1 0 9 11 1 0 9 10 1 6 11 12 2 0 13 12 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 18 1 0 19 11 1 0 20 21 1 0 22 24 1 0 22 21 1 0 23 22 1 0 25 22 1 0 M RAD 1 10 2 M END

3,883

1.502951

1.806874

0.483545

-6.100793

-0.998658

5.102135

-44,368.294671

2,792

CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O

RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7958 0.7590 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 0.1376 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -0.7948 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -1.4322 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 -1.4123 -3.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.3014 -3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -0.2455 -5.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 0.9276 -5.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 0.9642 -6.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7196 -0.1653 -7.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 -1.3377 -7.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3488 -1.3846 -6.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 -2.6421 -5.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 -3.6564 -6.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -2.6390 -4.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -3.6658 -3.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 0.8638 -3.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 0.6121 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 18 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 17 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 13 1 0 12 7 1 0 13 15 1 0 14 13 2 0 15 16 2 0 15 5 1 0 M END

3,884

1.038442

5.704865

2.244686

-6.236849

-2.767398

3.469452

-21,923.625681

2,793

CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O

RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.1192 0.1737 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -0.0530 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -1.1804 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -1.2611 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 0.1145 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 1.2382 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 1.2160 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0409 2.6088 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2273 3.7267 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 5.0137 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 5.2033 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 4.0960 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 2.8032 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2746 1.6347 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4431 1.7538 1.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 0.2210 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3669 -0.7588 1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.2663 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 16 1 0 6 8 1 0 6 5 2 0 7 6 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 13 14 1 0 14 15 2 0 16 14 1 0 16 17 2 0 18 2 1 0 M END

3,885

-6.090247

1.777341

-2.017156

-6.223244

-2.729302

3.493942

-21,924.37263

2,794

CC[C@H](C(=O)[C@@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@@H]1O[C@@](CC)([C@H]2CC[C@@](O)(CC)[C@H](C)O2)C[C@@H]1C

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3,894

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3,895

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3,900

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3,901

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N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1

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3,902

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2,821

CCCCC/C=C/C/C=C/CCCCCCCC(=O)O

RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 5.4311 -0.0981 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -0.5577 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 0.3233 2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 -0.1512 2.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5601 -0.1227 2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 1.2542 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2420 1.6096 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6353 2.9973 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6743 3.5636 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9526 4.6762 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 5.2262 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 5.2798 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 5.8724 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 5.9268 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 6.5175 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 6.5632 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 7.1989 -3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 6.4506 -4.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 6.9082 -5.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 5.1552 -4.2807 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 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 10 2 0 9 8 1 0 11 12 1 0 11 10 1 0 13 14 1 0 13 12 1 0 15 16 1 0 15 14 1 0 17 16 1 0 18 20 1 0 18 17 1 0 19 18 2 0 M END

3,931

-0.038521

-0.779341

1.50985

-6.359301

0.277556

6.636857

-23,283.03116

2,822

O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1

RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.8804 3.5156 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 3.7212 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 3.1978 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 2.4811 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 2.2728 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 2.7875 1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 1.9461 0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 2.6956 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 4.0747 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 4.5865 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 3.7439 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 2.3572 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 1.8340 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 0.4093 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 0.5908 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.3022 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -0.4962 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 0.0291 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.7680 -3.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 1.2296 -4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 1.0094 -5.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 0.2980 -4.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 -0.2091 -2.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -0.3129 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 0.3517 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 1.3014 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 1.8761 3.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 1.5746 4.8031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 0.6628 4.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 0.0309 3.1498 C 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 15 1 0 7 4 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 14 24 1 0 15 16 2 0 17 14 1 0 18 17 1 0 19 18 2 0 20 19 1 0 21 20 2 0 21 22 1 0 22 23 2 0 23 18 1 0 24 25 1 0 25 26 2 0 25 30 1 0 26 27 1 0 27 28 2 0 29 28 1 0 30 29 2 0 M END

3,932

1.71894

0.999206

-0.621943

-5.953851

-0.824505

5.129346

-33,821.435013

2,823

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

RDKit 3D 25 24 0 0 1 0 0 0 0 0999 V2000 5.4488 3.3206 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1782 1.8117 -4.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 1.0664 -3.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 1.5109 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.2975 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 1.7518 -0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9678 0.9842 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 0.1508 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -0.6550 2.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -1.0470 2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -1.8091 3.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -2.0390 4.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 -2.8461 5.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -3.1070 7.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 -3.9360 8.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4671 -5.3102 8.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4099 -6.2355 7.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -7.5703 7.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -8.5802 6.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -8.1099 5.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 -8.1132 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -7.6782 5.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -5.9154 9.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 -4.2282 7.7246 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 3.1681 -0.4818 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 5 6 1 0 6 25 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 23 1 1 17 18 1 0 17 16 1 0 19 18 1 0 20 22 1 0 20 19 1 0 21 20 2 0 15 24 1 6 M END

3,934

0.98347

1.376255

0.108215

-5.409623

-1.806836

3.602787

-31,495.69914

2,825

COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1

RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7437 1.8542 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 2.6894 0.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 3.7421 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 3.4104 2.6772 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 4.3468 3.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 5.6674 3.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 5.9923 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 5.0258 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 4.0366 4.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 2.6915 5.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 2.3530 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 1.1360 -1.5488 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 3.1299 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 2.9761 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 2.3011 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4548 2.2174 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5352 2.8273 -2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 2.7372 -3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0390 2.3431 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7312 1.1391 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 1.4982 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 3.5101 -3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 3.5952 -2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 9 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 1 0 11 13 1 0 11 2 1 0 12 11 2 0 14 15 2 0 14 13 1 0 16 21 1 0 16 15 1 0 17 16 2 0 18 19 1 0 18 17 1 0 19 20 1 0 20 21 1 0 22 17 1 0 22 23 2 0 23 14 1 0 M END

3,936

0.843575

2.189089

1.839193

-5.61643

-0.982331

4.634099

-36,901.662854

2,827

CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1

RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 4.1616 3.0450 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 3.3390 -2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 2.1452 -2.9986 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 1.5056 -3.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 2.1147 -4.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 1.6896 -3.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 0.8200 -4.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 2.2854 -3.2083 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7258 1.7354 -3.6943 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1239 0.4325 -2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4670 -0.0244 -3.3051 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5114 0.9595 -2.9894 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1293 0.6760 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1807 1.7076 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3001 1.7617 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8921 3.0197 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 3.7929 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2876 5.1033 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3207 5.5429 -2.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2538 4.7268 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1192 3.4217 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0926 2.9801 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0735 2.4272 -3.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8186 2.7527 -3.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5687 -0.5698 -4.6564 C 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 4 1 0 6 8 1 0 6 3 1 0 7 6 2 0 9 24 1 0 9 8 1 1 9 10 1 0 11 12 1 0 11 10 1 0 12 13 1 1 13 14 1 0 14 15 2 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 14 1 0 23 12 1 0 23 21 1 0 24 23 2 0 25 11 1 0 M END

3,938

1.276042

1.893984

3.618908

-4.982405

-0.576881

4.405523

-29,171.276904

2,829

CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1

RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 0.9866 1.3120 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 0.0797 -1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.0740 -1.6278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2796 -0.9164 -2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 -0.7003 -4.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.4452 -3.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.3001 -2.7224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4758 -0.8105 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6495 -0.3190 -3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -0.5308 -4.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 0.4641 -3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 0.7839 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 1.5216 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8568 1.9430 -1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8646 1.6294 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8173 0.8984 -3.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 -1.3728 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -2.7843 -0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3775 -3.9189 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -3.9481 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -5.0194 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 -6.0804 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -6.0628 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -4.9913 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -2.8901 1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 17 1 1 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 7 8 1 6 9 11 1 0 9 8 1 0 10 9 2 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 18 1 0 18 25 1 1 19 18 1 0 19 20 2 0 21 20 1 0 22 21 2 0 23 24 2 0 23 22 1 0 24 19 1 0 M END

3,945

1.440997

0.878609

2.061684

-5.559286

-1.472136

4.08715

-28,838.155739

2,830

O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O

RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -2.6174 -1.3415 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 -0.4576 -2.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 0.6958 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 1.0072 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 0.1150 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -1.0507 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 0.4079 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 1.3922 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -0.5240 2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 2.1416 -1.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 3.3559 -1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 4.0389 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 5.2547 -3.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 5.7850 -3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 5.0840 -2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 3.8836 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 5.7314 -2.5580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 3.5665 -2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 4.2515 -2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 2.3533 -1.9695 O 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 10 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 2 0 7 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 15 1 0 18 12 1 0 18 20 1 0 19 18 2 0 M END

3,946

-4.837603

-2.943164

1.517248

-6.468146

-1.893912

4.574234

-36,882.096157

2,832

CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21

RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 1.4759 -0.3755 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.1657 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 1.2770 0.9447 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 0.9356 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 1.8092 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 3.2217 3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 4.0819 3.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 3.5958 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 4.9546 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 5.3540 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 4.4418 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 3.0915 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 2.6276 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 2.1912 -1.5400 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 4.9043 -2.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 5.7207 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 6.6987 -3.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 5.9470 -4.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 5.2057 -4.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0271 4.1993 -3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 4.4926 -5.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 6.6692 -0.0629 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 1.2330 4.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 0.0398 4.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 2.1198 5.4945 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 2 0 5 23 1 0 6 5 1 0 6 7 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 3 1 0 13 8 1 0 14 12 1 0 15 11 1 0 16 15 1 0 17 16 1 0 18 19 1 0 18 17 1 0 19 20 1 0 20 15 1 0 19 21 1 6 22 10 1 0 23 24 2 0 23 25 1 0 M END

3,948

-2.768648

0.971453

-9.675519

-6.049091

-1.69799

4.3511

-33,983.46836

2,835

CCc1ccc(/C(=C(\Br)c2ccccc2)c2ccccc2)cc1

RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7618 5.0180 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 3.7859 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 4.0598 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 3.9258 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 4.2184 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 4.6763 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 4.7940 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 4.4889 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 4.9713 2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 6.1410 3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 6.4551 4.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 7.5670 5.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 7.8551 6.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 7.0473 6.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 5.9469 6.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 5.6522 4.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 7.6582 2.0625 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 3.8724 3.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 2.5554 3.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1378 1.5137 4.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 1.7640 5.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 3.0644 6.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 4.1089 5.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 9 1 0 7 6 2 0 8 7 1 0 9 10 2 0 9 18 1 0 10 11 1 0 11 16 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 10 1 0 18 23 1 0 19 18 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 M END

3,952

-0.18192

-1.725809

0.861884

-5.657247

-1.265329

4.391918

-93,162.612811

2,836

O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12

RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0232 -2.3369 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 -1.0220 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.0453 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.2415 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -1.5511 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -2.6176 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -1.4022 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -0.1361 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 0.5702 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 1.9970 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.3457 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 3.3658 -2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 3.7262 -3.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 3.0529 -4.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 2.0271 -3.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 1.6778 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 3.4588 -6.1865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 5.0119 -4.5082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -2.4376 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 -3.6074 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -1.9788 1.3868 O 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 9 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 19 1 0 8 7 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 11 1 0 17 14 1 0 18 13 1 0 19 20 2 0 19 21 1 0 M END

3,953

-2.169472

3.65221

-0.303013

-6.503521

-1.689827

4.813694

-47,836.73392

2,837

N[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1

RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 -2.6373 0.1051 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -0.4557 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -1.9700 -2.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -2.6035 -1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -1.7354 -0.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -0.5259 0.0797 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0885 0.0675 0.0989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3452 -1.2616 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 -1.7243 -1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 0.3904 1.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 -0.5714 2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.7147 2.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -0.1039 3.4745 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6130 -1.1881 3.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -1.9237 3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -2.8461 3.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 -3.0474 4.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -2.3242 5.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 -1.4005 5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 1.1858 3.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -4.0784 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -4.9215 -1.9825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -4.4055 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 -2.7831 -3.2979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 1 1 0 3 2 1 0 3 4 2 0 4 21 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 10 1 1 8 5 1 0 8 7 1 0 9 8 2 0 10 11 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 19 2 0 15 16 2 0 15 14 1 0 16 17 1 0 17 18 2 0 19 18 1 0 13 20 1 6 21 23 1 0 22 21 2 0 24 3 1 0 M END

3,956

1.068958

9.338571

4.105638

-6.536175

-1.477578

5.058596

-42,032.519354

2,838

CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1

RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 4.4428 -1.0864 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.4439 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -1.3309 1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -0.0800 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 0.8946 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -0.0591 3.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -1.2185 3.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -0.9328 4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 0.3527 5.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 0.4611 6.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -0.7033 7.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9133 -0.7865 7.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0236 0.2496 7.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 1.5297 6.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5427 2.3004 7.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2505 1.7837 7.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 2.4050 7.5473 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 3.5688 8.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 4.1609 8.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 3.5124 8.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2471 -1.9097 8.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 -2.9243 8.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 -2.8474 8.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -1.7365 7.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7964 -4.3138 9.7922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 1.5186 4.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 1.2025 4.0232 C 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 27 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 16 1 0 10 11 1 0 11 24 1 0 11 12 2 0 12 21 1 0 13 12 1 0 14 15 1 0 14 13 1 0 15 20 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 20 19 2 0 21 22 2 0 22 25 1 0 23 22 1 0 24 23 2 0 26 9 1 0 27 26 1 0 M END

3,957

2.670367

0.878125

0.026357

-6.062697

-0.906139

5.156557

-42,786.200698

2,839

O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@H]1O

RDKit 3D 21 23 0 0 1 0 0 0 0 0999 V2000 -0.8058 0.8069 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -0.0319 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.8077 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -0.7549 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.0645 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 0.8545 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 0.1792 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 1.3707 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 1.5827 -0.2661 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4404 1.0983 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 1.8793 1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -0.2593 1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 -1.2447 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -1.0651 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -2.1127 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -3.3023 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -3.4940 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -2.4642 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -4.5870 -2.2108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 2.9216 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -1.6998 2.0424 Cl 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 21 1 0 5 4 2 0 6 5 1 0 7 8 2 0 7 5 1 0 9 8 1 0 9 10 1 0 10 12 1 0 10 11 2 0 13 12 1 0 14 7 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 13 1 0 19 16 1 0 9 20 1 1 M END

3,958

-0.762453

-3.207106

-0.261825

-6.634136

-1.825884

4.808252

-47,836.464908

2,840

CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1

RDKit 3D 30 30 0 0 1 0 0 0 0 0999 V2000 0.9830 -2.8561 -2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -2.7534 -2.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -1.4184 -2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -1.2655 -2.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -2.1181 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -2.0362 -2.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8445 -1.1028 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -0.0453 -2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 0.9459 -3.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3136 2.0329 -4.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3706 3.0214 -4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 -2.9559 -3.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7578 -3.0381 -3.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 -3.9360 -4.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8840 -3.6497 -5.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -4.5735 -6.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 -4.2490 -8.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -3.9231 -8.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -4.3411 -8.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 -5.2930 -3.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -6.0707 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -5.7429 -2.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9240 -7.3746 -2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0101 -7.9726 -3.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5261 -9.1869 -2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 -9.8168 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 -9.2256 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 -8.0193 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 -11.3331 -1.0265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 -9.8916 -3.5946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 6 1 0 13 12 2 0 14 20 1 0 14 12 1 0 14 15 1 6 16 15 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 28 2 0 24 25 2 0 24 23 1 0 25 26 1 0 26 29 1 0 26 27 2 0 28 27 1 0 30 25 1 0 M END

3,960

0.218104

1.732404

4.827988

-6.854548

-1.76874

5.085808

-59,551.007714

2,843

CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl

RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 4.5295 -0.7135 4.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.5315 2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.7395 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.9541 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3673 -0.1930 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -1.4672 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -1.6512 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.0642 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 1.0278 -2.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 -1.3203 -2.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 2.2145 0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 3.4209 0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3965 3.9306 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 4.2819 2.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 4.6939 3.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7965 4.7811 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 4.4811 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 4.0751 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 3.7893 -0.9295 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 4.2552 3.8667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 4.5016 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 4.2941 -1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 5.6808 0.5561 N 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 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 2 0 10 8 1 0 11 4 1 0 12 11 1 6 12 13 1 0 13 14 2 0 14 15 1 0 14 20 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 13 1 0 19 18 1 0 21 23 1 0 21 12 1 0 22 21 2 0 M END

3,963

1.456439

1.193319

5.054929

-5.254518

-1.053081

4.201438

-50,009.418733

2,844

CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1

RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 1.8237 0.5365 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 0.1098 -0.8158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 1.0848 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 1.1204 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -0.2266 -2.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -1.2093 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -1.2147 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 -0.6501 -3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 -1.8732 -3.7231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -2.4404 -4.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 -3.8158 -5.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 -4.4700 -6.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 -3.7705 -7.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -2.4074 -7.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -1.7594 -6.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 -0.4011 -6.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 0.3962 -5.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 0.3218 -4.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 1.1367 -3.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 2.0199 -4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 2.1186 -5.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 1.2917 -6.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3231 3.0340 -3.8904 Cl 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 4 1 0 5 6 1 0 6 7 1 0 7 2 1 0 8 5 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 16 15 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 8 1 0 20 23 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 M END

3,964

0.028018

0.767457

0.830332

-5.162

-1.333358

3.828642

-37,998.048955

2,845

C[C@H](C(=O)O)c1ccc(C[C@H]2CCCC2=O)cc1

RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 3.8936 -0.4309 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 0.0021 0.6927 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8535 0.7215 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 2.0719 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 2.7354 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 2.0734 -3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 0.7187 -2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 0.0536 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 2.8087 -4.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 3.5852 -4.3333 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2882 2.7747 -4.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3497 3.7725 -4.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 4.5697 -5.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 4.5344 -5.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 5.1386 -6.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 -1.1945 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -2.2282 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -1.0035 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 10 9 1 6 9 6 1 0 10 11 1 0 12 11 1 0 13 14 1 0 13 12 1 0 14 10 1 0 15 14 2 0 16 2 1 0 16 17 2 0 18 16 1 0 M END

3,965

3.549266

2.903464

-0.8694

-6.555223

-0.805457

5.749766

-21,990.284186

2,846

C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@H]2C1

RDKit 3D 17 20 0 0 1 0 0 0 0 0999 V2000 -4.3182 0.2016 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 -1.2062 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.1225 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.3718 0.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -1.1115 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -0.3106 -1.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3345 1.0266 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 1.7773 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9113 0.9838 0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2802 0.9847 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 2.0069 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 1.3722 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.0688 -0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7552 -0.6362 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -0.3663 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 1.1309 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 1.6440 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 3 1 0 6 5 1 1 6 13 1 0 7 6 1 0 7 8 1 0 8 9 1 0 8 11 1 1 9 4 1 0 9 10 1 6 10 1 1 0 12 11 1 0 12 17 1 0 13 12 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 M END

3,966

-0.713308

-0.301061

-0.012655

-5.251797

2.106161

7.357959

-18,959.694711

2,848

CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O

RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 0.6147 -1.7121 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -2.0004 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.3874 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.5772 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 -0.5743 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 -0.7292 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -1.8985 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 -2.9378 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.7537 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -3.7621 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3590 -4.1408 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 -4.1641 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -5.3305 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 0.5309 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 1.6086 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 2.6788 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 2.2074 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 3.2079 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 3.3644 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 4.5203 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 4.1331 -1.5352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 2.8380 -1.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 2.3332 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 5 14 1 0 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 9 1 0 11 8 1 0 11 12 2 0 13 11 1 0 14 15 1 0 16 15 1 0 16 17 1 0 18 17 1 0 19 18 1 0 20 19 2 0 21 20 1 0 22 21 1 0 22 23 2 0 23 19 1 0 M END

3,969

-4.00084

5.3633

-0.790148

-5.956572

-0.971446

4.985126

-29,050.573423

2,849

CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C)c3ccccc13)C2

RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.8528 3.4222 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 3.2096 -0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 1.8578 -0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6066 0.9261 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 1.8913 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 3.2646 -1.9150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4781 3.5012 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 2.4297 -1.2157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5684 1.9444 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 1.3248 -2.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 0.5107 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 0.6220 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 -0.5519 -2.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -0.6931 -3.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -1.7431 -4.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -2.2938 -4.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 -3.3789 -4.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5981 -3.6812 -3.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -2.9350 -2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -1.8647 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -1.5372 -2.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -2.1568 -5.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 9 1 6 4 3 1 0 6 5 1 1 5 4 1 0 6 2 1 0 7 6 1 0 7 8 1 0 8 9 1 0 10 11 1 0 8 10 1 6 11 12 2 0 13 11 1 0 14 13 2 0 15 16 1 0 15 14 1 0 16 21 2 0 17 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 21 13 1 0 21 20 1 0 22 15 1 0 M END

3,970

-2.248836

-1.790798

-3.827165

-5.679016

-1.053081

4.625935

-25,994.823068

2,850

O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12

RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.6745 1.3603 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.6643 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 0.4264 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -0.6371 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 -0.8803 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.3754 1.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 0.5083 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 1.6435 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 1.5938 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 2.5913 -3.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6879 0.2240 -2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 -0.8828 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -0.7295 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -2.1969 -2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -2.3463 -3.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -1.2526 -3.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 0.0267 -3.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -3.3857 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -4.3292 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -5.4729 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -5.6963 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 -4.7669 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -3.6227 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 9 1 0 11 12 2 0 12 13 1 0 13 7 1 0 14 12 1 0 14 18 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 11 1 0 18 19 2 0 19 20 1 0 21 20 2 0 22 21 1 0 23 18 1 0 23 22 2 0 M END

3,971

3.660851

-3.841455

2.794766

-5.78514

-1.093898

4.691243

-27,070.131403

2,851

CC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@H]1C2

RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 2.5713 -0.0355 2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -0.0942 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -0.3937 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 1.1275 0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 2.4201 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 3.3243 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 4.8094 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 5.3215 -0.9501 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3060 4.5261 -2.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6473 4.8775 -3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 6.4228 -3.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1734 7.1900 -2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 6.7698 -1.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 7.5969 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 6.8974 -5.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 7.7461 -5.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 6.2548 -6.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 6.5968 -7.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9726 5.7536 -7.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 6.3706 -8.2579 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3162 7.1727 -7.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 6.6527 -9.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 3.0310 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2751 2.5632 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 1.2011 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 0.2471 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 0.7131 -2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 2.0821 -2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 2 1 0 6 5 2 0 7 6 1 0 8 7 1 6 9 23 1 0 9 8 1 0 9 10 1 6 11 10 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 11 15 1 6 16 15 2 0 17 15 1 0 18 17 1 0 18 19 1 6 20 21 1 1 20 18 1 0 22 20 1 0 23 24 1 0 24 25 2 0 24 6 1 0 25 4 1 0 26 25 1 0 27 26 2 0 28 27 1 0 28 23 2 0 M END

3,972

-2.286797

-1.447016

2.161592

-5.096692

-0.059865

5.036827

-33,494.694571

2,852

O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12

RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 0.9291 -1.6024 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -1.3010 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -0.2579 -1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 0.9383 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 0.7586 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 -0.3749 0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -0.4722 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -1.6205 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -1.5916 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -2.6013 2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -0.2251 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 0.8951 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 0.7597 1.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.2085 2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 2.3466 3.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5889 1.2394 3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1605 -0.0409 3.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 3.4113 2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 3.5332 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 4.6877 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 5.7428 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 5.6354 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 4.4809 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 13 1 0 7 8 2 0 8 9 1 0 9 11 1 0 9 10 2 0 11 17 2 0 12 14 2 0 12 11 1 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 19 2 0 18 14 1 0 20 19 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 18 1 0 M END

3,973

-2.296417

3.832565

-1.641287

-5.883101

-1.159205

4.723896

-27,610.674849

2,856

O[C@@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4

RDKit 3D 21 25 0 0 1 0 0 0 0 0999 V2000 3.9163 0.9846 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.3471 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 1.5010 -1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 1.4533 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 2.7154 -3.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 2.6588 -4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 3.8153 -5.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 4.9894 -4.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 5.0717 -3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 3.9098 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 3.9423 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4683 2.5845 -0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7117 2.4752 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 3.4937 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 4.8780 0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7989 5.0747 -0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0215 5.1940 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 5.1390 -0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 5.9780 -5.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 5.3817 -6.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 4.0109 -6.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 12 3 1 6 5 10 2 0 5 4 1 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 1 6 11 12 1 0 11 16 1 0 12 13 1 0 13 1 1 0 13 14 2 0 15 14 1 0 16 15 1 0 16 17 1 1 15 18 1 6 19 8 1 0 20 21 1 0 20 19 1 0 21 7 1 0 M END

3,978

-0.268143

-3.072944

-0.523627

-5.406902

-0.002721

5.404181

-26,544.707103

2,857

CCN(CC)C(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1

RDKit 3D 24 27 0 0 1 0 0 0 0 0999 V2000 2.9240 1.1975 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 1.7165 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.1833 -3.6672 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 1.9829 -4.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 3.0610 -5.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 -0.0150 -4.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 -0.6242 -3.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.6038 -5.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1162 -1.5260 -5.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -2.1847 -6.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -3.0942 -6.9568 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5145 -3.4132 -8.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -4.2634 -9.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -5.1762 -10.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 -5.6257 -10.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 -5.0087 -9.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1515 -5.0730 -8.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 -4.2705 -7.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -3.4282 -6.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -3.3545 -7.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 -4.1598 -8.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -2.5420 -6.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.4113 -6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -2.8541 -6.2904 C 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 4 1 0 6 3 1 0 6 7 2 0 8 9 1 0 8 6 1 1 10 24 1 0 10 9 1 0 11 22 1 0 11 10 1 0 11 12 1 6 13 12 1 0 13 21 1 0 14 13 2 0 15 14 1 0 15 16 1 0 16 17 1 0 16 21 2 0 17 18 2 0 18 19 1 0 20 19 2 0 20 22 1 0 21 20 1 0 22 23 2 0 23 8 1 0 M END

3,981

-2.56047

0.779516

-2.171873

-5.009616

-0.438103

4.571513

-27,664.771507

2,858

CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21

RDKit 3D 19 22 0 0 1 0 0 0 0 0999 V2000 8.4063 -0.1476 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 -0.2406 -0.3655 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4082 0.9592 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 2.2178 -0.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0806 1.8916 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 0.6401 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -0.5792 -1.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7861 -1.8035 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -2.0886 -3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -3.1940 -4.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -2.8248 -5.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -1.4694 -5.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -0.5867 -6.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 0.7501 -5.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 1.2129 -4.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 0.3385 -3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -1.0003 -4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 3.3843 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 4.5854 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 18 1 1 4 3 1 0 5 4 1 0 6 5 2 0 6 7 1 0 7 2 1 0 7 8 1 6 9 8 1 0 10 9 2 0 11 12 1 0 11 10 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 16 6 1 0 17 16 1 0 17 9 1 0 19 18 1 0 M END

3,982

1.253902

-2.080492

-0.51463

-5.025943

-0.612256

4.413687

-21,911.50311

2,863

NCc1ccc(S(N)(=O)=O)cc1

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7263 1.1341 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 1.1943 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 0.0090 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -1.2290 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -1.2726 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -0.0981 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -0.1627 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 0.9167 0.8234 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 0.0757 -0.1873 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -1.1652 -0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.3998 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.0134 1.4478 N 0 0 0 0 0 0 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 7 1 0 6 1 1 0 7 8 1 0 9 3 1 0 9 12 1 0 10 9 2 0 11 9 2 0 M END

3,998

-3.639389

-1.098574

3.399615

-6.69128

-0.870764

5.820515

-25,329.144864

2,864

CC(C)=CCC/C(C)=C/Cc1c(O)c(C)cc2c1[nH]c1ccccc12

RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 3.8774 -2.5104 -2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -1.5018 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 -0.1947 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 0.7896 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 0.4078 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -0.8855 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.8327 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.8906 2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -1.8473 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -1.5023 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -0.2119 4.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 0.7581 4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 0.4061 2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.1611 1.9894 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 2.1687 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 3.2993 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 4.4144 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 4.7654 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 5.4442 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 5.5006 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 6.4899 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 7.6075 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 8.1060 3.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 8.4817 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 0.1584 -2.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 14 1 0 6 8 1 0 7 6 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 1 0 15 4 1 0 15 16 1 0 16 17 2 0 17 19 1 0 17 18 1 0 19 20 1 0 21 20 1 0 21 22 2 0 22 23 1 0 24 22 1 0 25 3 1 0 M END

4,000

0.485901

1.09295

-0.959657

-5.153836

-0.351027

4.802809

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2,865

CC1(C)C[C@H]([C@]23C=C[C@](CO)(CC2)OO3)CC[C@@H]1Br

RDKit 3D 19 21 0 0 1 0 0 0 0 0999 V2000 0.8521 -0.3637 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -0.0429 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -1.2310 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -1.5208 -1.8248 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4517 -0.2506 -2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.9409 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 1.2095 -0.6922 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4820 2.0211 -0.2974 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -2.7098 -2.2361 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8931 -3.1374 -3.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 -4.4658 -3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 -4.8402 -2.5943 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2117 -3.6912 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -2.5720 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -5.0361 -1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -3.8217 -1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -6.1932 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -7.2554 -3.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 0.2050 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 19 1 0 3 2 1 0 4 3 1 1 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 6 7 2 1 0 9 10 1 6 9 14 1 0 9 4 1 0 9 16 1 0 11 10 1 0 11 12 1 0 12 17 1 6 12 13 1 0 12 15 1 0 13 14 2 0 15 16 1 0 18 17 1 0 M END

4,001

-1.091346

1.197173

-1.113689

-6.081745

-0.342863

5.738881

-92,107.291976

2,867

CC(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1

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4,004

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RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 5.7717 0.9201 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -0.0750 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -1.3035 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -0.4836 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.9191 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.9678 1.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -1.3149 3.1394 C 0 0 0 0 0 3 0 0 0 0 0 0 3.5552 -1.6918 4.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.7414 3.6095 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -2.2737 5.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -2.4657 6.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -2.1607 5.7042 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 -1.3494 3.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 -1.6475 4.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -1.0551 2.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 -1.0955 3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1025 -1.3751 1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6323 0.2221 3.8520 C 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 6 5 2 0 7 13 1 0 7 8 1 0 8 12 2 0 9 8 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 14 2 0 15 16 1 0 15 13 1 0 16 18 1 0 17 16 1 0 M RAD 1 7 2 M END

4,006

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C[C@]1(O)O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

RDKit 3D 24 25 0 0 1 0 0 0 0 0999 V2000 -2.1017 0.9385 -8.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 1.3088 -7.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9051 0.0974 -6.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6141 -0.5474 -5.9385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7212 0.4842 -5.2390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4597 1.6302 -6.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6934 2.1860 -6.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 2.8084 -5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 3.8065 -6.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 1.0547 -4.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 0.3760 -2.8542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1808 1.3998 -1.7235 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4616 2.2573 -1.6893 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6463 1.5428 -2.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6099 0.0181 -2.2237 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3231 -0.5280 -2.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -0.5042 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -1.9203 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 2.0118 -1.8381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 2.5288 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 2.1616 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.6945 -5.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 -0.8706 -7.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 2.0232 -7.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 22 1 1 5 10 1 1 6 8 1 1 6 5 1 0 7 6 1 0 9 8 1 0 11 10 1 6 11 16 1 0 11 12 1 0 12 13 1 0 13 20 1 1 14 15 1 0 14 19 1 1 14 13 1 0 15 17 1 1 16 15 1 0 17 18 1 0 12 21 1 6 3 23 1 6 24 2 1 0 M END

4,007

0.16303

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7.57565

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4,009

-0.503383

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RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 0.9836 -0.4266 -2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -0.2521 -2.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.7547 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 -0.5527 -1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -1.3026 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 -1.2822 -2.5651 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3475 0.1826 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 0.2074 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4304 -1.2501 -2.5262 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8599 -1.7777 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5995 -2.1963 -4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9397 -2.6575 -6.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5465 -2.6913 -6.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8010 -2.2615 -5.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -1.8018 -3.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8246 -2.0685 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5378 -2.7574 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8536 -3.5118 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4615 -3.5757 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 -2.8766 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4165 -2.1087 -1.4281 C 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 4 1 0 6 5 1 6 6 7 1 0 6 21 1 0 7 8 1 0 9 8 1 1 9 16 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 6 1 0 16 17 2 0 17 18 1 0 19 18 2 0 20 19 1 0 21 16 1 0 21 20 2 0 M END

4,011

-0.677197

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0.608508

-5.942966

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RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 0.5916 -0.4205 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 0.0402 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -1.0294 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -2.2455 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -1.8511 1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8470 -1.1536 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 0.2982 1.3782 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6032 1.0659 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 0.2532 1.3331 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4293 -0.9850 2.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -1.6506 2.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 1.0109 2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 0.9271 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5002 0.3092 0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 1.6870 2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9550 0.6266 3.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 -0.6319 2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0673 -1.3008 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1635 -0.5414 5.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4074 1.0078 4.9134 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1597 2.5145 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0260 3.8489 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 4.3382 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9288 3.3668 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5473 1.8377 0.7688 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 2.6079 3.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 1.3600 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 3 2 1 0 3 4 1 0 5 4 1 6 5 6 1 0 5 10 1 0 7 8 1 0 7 6 1 0 7 12 1 1 9 8 1 6 9 10 1 0 10 11 1 0 13 12 1 0 13 15 1 0 14 13 2 0 15 16 1 0 15 26 1 0 16 20 1 0 17 16 2 0 17 18 1 0 18 19 2 0 20 19 1 0 21 15 1 0 22 21 2 0 23 22 1 0 24 23 2 0 24 25 1 0 25 21 1 0 27 2 1 0 M END

4,019

-3.307653

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-5.480373

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2,877

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RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 -2.8358 -0.6642 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 0.1654 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 0.5636 -0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -0.3207 0.7523 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.4358 -1.0433 1.5323 N 0 0 0 0 0 2 0 0 0 0 0 0 0.7089 -0.2219 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -0.7646 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -0.5023 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.2807 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 0.8191 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 0.5614 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 0.9484 -1.2447 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7010 2.4231 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 2.8533 -2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 4.2098 -3.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 5.1384 -2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 4.7328 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 3.3757 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 6.8502 -2.6114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 0.2032 -2.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 6 1 0 4 5 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 6 1 0 12 20 1 6 12 11 1 0 12 3 1 0 13 12 1 0 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 19 16 1 0 M RAD 2 4 2 5 2 M END

4,020

1.326828

-1.530327

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-6.008274

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c1ccc([C@H]2CCC[C@@H]2N/C2=N\CCCCCCCCCCC2)cc1

RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 2.3812 2.5424 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 1.2553 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -0.0956 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -0.8736 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 -2.3077 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -2.4250 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 -1.9441 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -0.7377 0.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -0.1694 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.3581 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.1083 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 2.1252 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 2.6565 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -2.7952 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -4.2246 -0.7454 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2239 -5.1287 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 -6.5240 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -6.2720 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -4.7331 -2.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8759 -4.2357 -3.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -4.5547 -3.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -4.0798 -4.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 -3.2766 -5.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -2.9538 -5.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -3.4300 -4.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 8 2 0 7 6 1 0 9 10 1 0 9 8 1 0 11 10 1 0 11 12 1 0 13 12 1 0 13 1 1 0 14 7 1 0 15 14 1 6 15 16 1 0 17 16 1 0 18 17 1 0 19 18 1 0 19 15 1 0 19 20 1 6 21 20 2 0 22 21 1 0 23 24 1 0 23 22 2 0 24 25 2 0 25 20 1 0 M END

4,024

-0.840581

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5.480373

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2,881

NCC[C@@H]1CCC[C@H](CCN)N1

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7155 1.5337 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 1.4490 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 0.0674 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4660 -0.9543 0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.9791 -0.1149 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5592 0.3749 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -2.1753 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -2.4253 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 -3.6913 0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -0.1052 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 0.8008 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 0.5069 0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 10 1 1 3 4 1 0 5 6 1 0 5 4 1 0 5 7 1 1 8 9 1 0 8 7 1 0 11 12 1 0 11 10 1 0 M END

4,025

0.628636

0.521664

-1.642009

-5.812352

2.280314

8.092666

-14,145.626437

2,882

C=C=CCNCCCCNCC=C=C

RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.7970 1.6762 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.0343 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 0.4033 -2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 1.0787 -2.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 0.7339 -1.5768 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -0.5700 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -0.8123 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 -2.1932 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6190 -2.4522 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0015 -2.3585 1.8199 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 -2.4124 2.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5714 -3.7619 3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1860 -4.9133 2.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7878 -6.0548 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 2 0 14 13 2 0 M END

4,026

1.493092

-0.64731

-0.303216

-5.853169

0.446267

6.299436

-15,746.503848

2,883

CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)OC)[C@@H](C)CC

RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 3.5010 5.4920 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 5.9479 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 6.2438 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 5.0953 -0.8124 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 4.0742 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 4.0233 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 2.9230 -0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2888 2.2105 -1.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4090 3.0970 -1.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 2.5857 -2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 2.0521 -2.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4806 3.5260 -3.6904 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5974 3.8188 -4.8249 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5659 5.3453 -5.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9222 5.9532 -5.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 5.7475 -6.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 5.4214 -7.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 2.9385 -5.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2170 3.0654 -6.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 2.0057 -6.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 1.5874 -5.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 0.2263 -6.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 0.3469 -7.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 1.1574 -7.5998 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8538 0.2412 -7.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6272 -0.1913 -8.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8757 -0.0915 -5.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 -0.9707 -5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 6 2 0 7 5 1 6 8 9 1 0 8 7 1 0 9 7 1 0 10 11 2 0 8 10 1 6 12 10 1 0 13 12 1 1 14 13 1 0 14 15 1 6 16 14 1 0 17 16 1 0 18 13 1 0 19 18 2 0 20 18 1 0 20 21 1 0 22 21 1 0 23 24 1 0 23 22 1 0 24 25 1 1 24 20 1 0 25 27 1 0 26 25 2 0 27 28 1 0 M END

4,027

-2.696606

0.288677

-2.188174

-6.718491

-0.468036

6.250455

-36,961.391616

2,884

CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O

RDKit 3D 22 21 0 0 0 0 0 0 0 0999 V2000 9.2229 8.7533 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6193 8.2154 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5014 7.1776 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9540 5.8542 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 4.8219 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2410 3.4517 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6580 3.4605 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 2.0633 3.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4359 1.9725 4.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5098 2.9723 5.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9481 2.8175 7.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1902 3.6196 7.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2637 4.6066 8.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5026 5.4177 8.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3009 6.8939 8.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0131 7.6365 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8103 9.1085 7.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0391 9.9513 7.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 11.4540 7.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8112 12.1197 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9796 12.5592 9.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5678 12.1573 7.6310 O 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 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 1 0 19 18 1 0 19 20 1 0 20 21 2 0 22 20 1 0 M END

4,028

0.712501

-2.461519

-3.734386

-6.375628

0.081634

6.457262

-25,388.747703

2,887

CN[C@@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 0.8714 -0.0590 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -0.0592 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.2060 1.0288 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4178 -2.5824 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -2.8922 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -1.6767 -1.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4353 -1.3835 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0146 -0.3722 -1.3055 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9577 -0.5601 -2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 0.6464 -1.7035 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5802 1.8397 -2.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.2926 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 12 1 0 2 3 1 0 3 4 1 6 5 4 1 0 6 5 1 1 6 7 1 0 7 3 1 0 8 9 1 6 8 6 1 0 8 2 1 0 10 8 1 0 11 10 1 0 M END

4,032

-0.048167

-0.319399

-0.822617

-5.619151

1.970104

7.589255

-13,239.512446

2,888

CN(CCCl)CCCl

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.9109 0.6425 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -0.3996 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -1.4552 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -1.0438 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -2.3307 3.4535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.8761 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.0577 -2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -0.5093 -4.0391 Cl 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 6 2 1 0 7 6 1 0 8 7 1 0 M END

4,033

-0.746124

1.746111

0.355947

-6.397397

0.427219

6.824615

-31,899.677652

2,889

Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1

RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 10.8184 3.9923 -5.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0334 2.8124 -4.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0787 2.9723 -3.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 1.8929 -3.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 0.6186 -3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5287 0.4372 -4.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 1.5250 -5.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 2.1086 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 2.4581 -2.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 3.7530 -3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 4.1918 -3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 3.0619 -2.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 1.9448 -3.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 1.3993 -3.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 2.7334 -1.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1136 3.9027 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 4.7576 -1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 5.7801 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 5.9649 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 5.1217 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 4.1025 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 1.4853 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.3974 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 0.2690 -2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -0.7870 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 -0.7280 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 0.4091 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 -2.2147 -1.4692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 8 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 15 12 1 6 13 14 1 0 13 12 1 0 14 9 1 0 15 22 1 0 15 16 1 0 16 21 2 0 17 18 2 0 17 16 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 27 2 0 23 24 2 0 23 22 1 0 24 25 1 0 25 28 1 0 25 26 2 0 27 26 1 0 M END

4,034

2.575189

1.706443

-0.588112

-5.428671

-0.47892

4.949751

-41,867.407253

2,890

Cc1ccc(Cl)c([N]c2ccccc2C(=O)O)c1Cl

RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 0.6251 1.0602 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.6918 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -0.6419 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -1.0555 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 0.0393 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 1.3692 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 1.6975 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -0.3132 0.1490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -2.3283 0.4750 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8825 -3.3668 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -3.2141 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -4.3007 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -5.6053 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -5.7807 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -4.7044 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -5.0311 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 -6.1816 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -3.9958 1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -1.8908 0.9312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 19 1 0 4 9 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 10 15 1 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M RAD 1 9 2 M END

4,036

-4.41421

7.299683

-2.547019

-1.262608

2.742908

4.005516

-45,311.958292

2,893

COC(=O)[C@H](N)CS

RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.1481 -0.2827 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -0.3155 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -0.9205 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -1.4119 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.8431 0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9110 0.4828 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7128 0.8012 1.5368 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 -2.0716 1.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 5 8 1 1 5 6 1 0 6 7 1 0 M END

4,040

-0.88406

1.004491

-0.042331

-6.489915

-0.168711

6.321205

-20,714.021824

2,895

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

RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 2.2595 -0.5042 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -0.1328 -1.4678 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0602 1.3270 -1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 1.5357 -2.8274 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9363 0.6156 -4.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8055 0.9003 -5.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 2.3890 -5.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 3.2762 -4.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.9983 -3.2890 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6461 4.1175 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 5.3343 -2.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 4.8351 -4.4258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7068 5.2090 -5.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 5.1307 -6.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 5.6791 -5.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 5.3355 -4.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 6.6608 -5.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 7.4447 -4.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 7.0119 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 2.9952 -3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -0.9126 -3.7264 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1650 -1.0983 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -2.1155 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 -3.1839 -3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -4.0904 -3.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -3.1091 -4.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 -1.6650 -5.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -1.5184 -3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 1 1 5 21 1 0 5 4 1 0 5 6 1 6 7 6 1 0 7 8 1 0 8 20 1 1 8 9 1 0 9 4 1 0 9 10 1 1 11 10 1 0 12 13 1 0 12 8 1 0 12 11 1 0 13 15 1 0 14 13 2 0 12 16 1 6 17 18 2 0 17 16 1 0 19 17 1 0 21 28 1 1 21 22 1 0 22 2 1 0 23 22 2 0 24 25 2 0 24 23 1 0 26 24 1 0 27 26 1 0 27 21 1 0 M END

4,042

-3.170735

1.958117

2.404597

-6.288551

-1.278935

5.009616

-33,631.565809

2,896

Cc1cccc(Nc2ccccc2C(=O)O)c1C

RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.1183 0.2791 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.0044 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -1.2477 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -1.4547 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.4477 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.7773 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 0.9949 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -2.7304 -0.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 -2.8437 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 -1.9408 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1967 -2.0808 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8998 -3.1376 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2291 -4.0384 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -3.9033 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 -4.9183 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -5.8941 -2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -4.6835 -2.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.3591 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 18 1 0 4 8 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 16 15 2 0 17 15 1 0 M END

4,044

-1.422451

4.571997

3.99011

-5.997389

-1.246281

4.751108

-21,384.093035