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
3,898,495	O=C1[C@H]2C=C[C@H](C2)N1c1ccsc1	RDKit 3D 13 15 0 0 1 0 0 0 0 0999 V2000 -0.9614 -0.4805 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -1.1945 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 2.1692 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 2.3658 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -1.0897 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 0.0044 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 0.0819 1.0912 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1574 -1.0817 0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7746 0.8018 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 1.1132 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 0.3393 0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 2.3246 0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 0.9063 -1.5681 S 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 1 2 0 2 8 1 0 4 3 2 0 6 9 2 0 7 5 1 0 8 11 1 6 8 5 1 0 9 3 1 0 9 11 1 0 10 12 2 0 10 7 1 0 11 10 1 0 13 6 1 0 13 4 1 0 M END	75,232,019	-0.790555	-3.212683	-0.073209	-5.624593	-0.546949	5.077644	-24,887.405972
3,898,496	O=C1[C@H]2C=C[C@H](C2)N1c1cccs1	RDKit 3D 13 15 0 0 1 0 0 0 0 0999 V2000 -0.7468 0.8362 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 0.5343 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -2.6837 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.4061 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -0.1744 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -1.4514 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -2.8425 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1993 -0.7186 0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 -0.7155 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -2.6470 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -1.3070 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.4668 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -1.5455 -0.0486 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 1 2 1 0 2 9 2 0 7 3 1 6 4 3 2 0 4 8 1 0 5 13 1 0 7 6 1 0 8 11 1 6 8 6 1 0 9 13 1 0 9 11 1 0 10 12 2 0 10 7 1 0 11 10 1 0 M END	75,232,020	3.492801	2.244283	-0.50371	-5.357922	-0.672121	4.685801	-24,887.354434
3,898,497	O=C1[C@H]2C=C[C@H](C2)N1c1cccnc1	RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 -0.5951 1.3061 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 0.1334 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -4.6513 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -4.3487 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 1.2438 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -4.3860 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -1.0344 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -4.1457 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4648 -3.6133 0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5742 -1.0835 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -2.5996 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.0934 -0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -2.3059 0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 -1.8184 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 8 3 1 6 4 9 1 0 5 1 1 0 7 10 2 0 8 6 1 0 9 6 1 0 10 2 1 0 10 13 1 0 11 8 1 0 11 13 1 0 12 5 2 0 12 7 1 0 9 13 1 6 14 11 2 0 M END	75,232,021	0.212506	-2.823389	0.811527	-6.054533	-0.775524	5.279009	-16,595.63995
3,898,498	O=C1[C@H]2C=C[C@H](C2)N1c1ccc(Cl)nc1	RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -0.8554 -0.4930 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -1.2697 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 1.9821 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 2.3116 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.0271 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.2231 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 0.1381 0.8637 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0880 -1.1304 0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8678 0.6752 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 1.3204 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 1.1105 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 1.7114 -1.3047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 0.0926 -0.9595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 0.2778 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 2.3255 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 1 2 0 2 8 1 0 4 3 2 0 6 9 2 0 7 5 1 0 8 14 1 6 8 5 1 0 9 3 1 0 9 14 1 0 10 4 1 0 11 15 2 0 11 7 1 0 12 10 1 0 13 10 2 0 13 6 1 0 14 11 1 0 M END	75,232,022	-3.917427	-2.669244	1.405452	-6.187869	-1.012264	5.175605	-29,101.936632
3,898,499	O[C]1[N][C@@H]2C[C@H]1C[C@H]2c1ccc(F)cc1	RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -0.9229 1.1928 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.1380 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 0.0441 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -1.2972 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 2.5385 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 4.1521 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 1.1271 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 4.0353 1.6885 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0428 -1.1856 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 2.3454 -0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7205 3.7474 -0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2344 4.8296 0.7108 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7713 -2.3018 -1.0216 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 4.6815 -0.5067 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3322 5.5383 1.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 2 7 1 0 3 1 1 0 4 2 2 0 8 5 1 6 6 8 1 0 10 7 1 1 9 3 2 0 9 4 1 0 10 5 1 0 11 10 1 0 11 6 1 0 12 15 1 0 12 8 1 0 13 9 1 0 11 14 1 1 14 12 1 0 M RAD 2 12 2 14 2 M END	75,232,079	-0.092059	0.186575	3.769371	-6.364743	-0.31021	6.054533	-18,892.384624
3,898,501	COc1ccc(C[C@@H]2CC[C@@H]([C@H](C)O)N2)cc1	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3466 -1.3074 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 2.4731 3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 3.8767 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 2.0804 3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 3.4575 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 3.4510 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 1.6384 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 2.3218 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 3.6562 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -0.0519 -0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8206 3.2084 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 3.1149 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3405 2.3219 3.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 1.1099 0.7315 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1826 1.6499 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 0.3934 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5046 1.8156 3.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 3 11 2 0 3 6 1 0 4 7 2 0 5 12 1 0 5 8 1 0 6 13 2 0 14 8 1 6 9 11 1 0 10 1 1 1 10 14 1 0 11 4 1 0 12 9 1 1 13 7 1 0 13 17 1 0 15 12 1 0 15 14 1 0 16 10 1 0 M END	75,232,136	2.249056	1.82431	2.007708	-5.820515	-0.165989	5.654526	-20,444.405827
3,898,503	CCC(=O)/C=C/C[C@@H](C)c1ccc(Cl)cc1	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.2856 0.6440 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -1.6560 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 0.2629 7.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -1.0537 4.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -1.6180 3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -1.7783 5.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -0.6403 4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -2.9467 4.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -1.0106 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -3.3388 5.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -1.1656 2.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0546 -1.5936 3.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 -2.3627 5.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -1.2433 6.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 -2.8474 6.9270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -2.0182 7.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 11 2 1 6 3 1 1 0 4 6 2 0 5 4 1 0 6 14 1 0 7 9 2 0 8 10 1 0 9 13 1 0 10 13 2 0 11 5 1 0 11 12 1 0 12 8 2 0 12 7 1 0 13 15 1 0 14 3 1 0 14 16 2 0 M END	75,232,221	0.088659	2.25118	-4.079531	-6.552502	-1.346964	5.205538	-29,364.949393
3,898,504	CCOC(=O)/C=C/C1(C2CC2)CC1	RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7321 2.6875 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 1.1753 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0568 0.3459 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -1.0031 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 -0.4090 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -0.7105 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 -2.0979 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 -2.9448 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4769 -0.8390 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 0.2779 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -1.4209 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 0.6045 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.5018 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 9 1 0 4 3 1 0 4 9 1 0 5 6 2 0 5 10 1 0 7 8 1 0 7 11 1 0 8 11 1 0 10 12 2 0 11 9 1 0 11 6 1 0 13 2 1 0 13 10 1 0 M END	75,232,232	0.605324	-0.599957	-1.508867	-6.721212	-0.919745	5.801467	-15,760.48867
3,898,505	CO[C@@](O)(C(=O)O)C(F)(F)F	RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 3.3334 -0.1229 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.4115 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 -2.3102 1.0673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5251 -3.0053 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -4.2282 -0.0904 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -2.3119 -1.0807 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -3.1706 -0.9354 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -1.7007 1.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -3.3479 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 -3.0223 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -1.0130 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 4 1 0 3 10 1 1 3 2 1 0 4 5 1 0 6 4 1 0 7 4 1 0 8 2 2 0 11 3 1 0 11 1 1 0 M END	75,232,340	4.185546	-0.194489	0.844657	-7.741639	-0.536064	7.205575	-20,567.38921
3,898,506	CCN1C(=O)N=C(O)[C@H](C(C)C)[C@@H]1N	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.0873 0.9076 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -4.0098 -2.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -3.5167 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 0.4699 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -3.1451 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -3.2215 -0.6167 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4078 -1.8896 0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3057 -3.6398 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -1.4554 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -1.3606 0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -2.8499 -1.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -0.9758 -0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -4.9637 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -0.7024 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 1 1 0 5 3 1 0 6 5 1 6 6 7 1 0 7 10 1 6 8 6 1 0 9 12 1 0 11 9 1 0 11 8 2 0 12 4 1 0 12 7 1 0 13 8 1 0 14 9 2 0 M END	75,232,405	-5.094329	-0.67232	3.985587	-6.411002	-0.680285	5.730718	-18,174.350648
3,898,507	CC(=O)O[C@]1(CN)C[C@H]2C=CC[C@H]21	RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.1644 1.4187 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 -0.5392 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 -1.5023 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 0.3099 2.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -0.9061 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 1.6066 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 1.0375 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -1.4939 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8689 -0.1941 1.7915 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6234 0.4586 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2934 2.8177 0.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 0.8748 -1.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 0.8916 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 2 2 0 5 10 1 0 8 5 1 6 6 11 1 0 7 1 1 0 7 13 1 0 8 3 1 0 8 9 1 0 9 4 1 1 10 6 1 6 10 9 1 0 12 7 2 0 13 10 1 0 M END	75,232,613	-0.525958	0.570463	0.667146	-6.07086	0.326537	6.397397	-16,197.687014
3,898,511	NC[C@@]1(CC(=O)O)C[C@H]2CCO[C@@H]21	RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 -0.9783 1.3675 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 2.1896 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 -1.5196 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -1.6893 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -2.2649 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 0.0052 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4751 -3.0535 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 0.0430 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5425 -1.4652 -0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6665 -3.6777 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -3.6677 -1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -3.4973 -3.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 1.2632 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 3 1 1 6 1 1 0 7 4 1 0 7 11 2 0 8 6 1 0 9 4 1 6 9 5 1 0 9 8 1 0 9 3 1 0 10 5 1 0 12 7 1 0 8 13 1 6 13 2 1 0 M END	75,232,619	0.44589	-0.051592	1.536082	-6.435493	0.628583	7.064076	-17,206.737717
3,898,514	NC[C@@]1(CC(=O)O)C[C@@H]2C=CC3(CC3)[C@@H]21	RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 0.5937 -1.1852 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 -0.8917 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 1.2356 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 0.5535 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 0.8145 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 2.1320 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 3.2391 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.0933 -0.7667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8529 2.1394 -3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 1.0490 0.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2163 0.4285 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 1.9158 -1.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7309 3.9911 -2.3352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 1.3208 -3.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 3.1047 -3.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 11 1 0 3 4 1 0 5 12 1 0 8 5 1 6 8 1 1 0 8 10 1 0 9 6 1 0 10 11 1 6 11 3 1 0 11 4 1 0 12 6 1 6 12 7 1 0 12 10 1 0 13 7 1 0 14 9 2 0 15 9 1 0 M END	75,232,665	4.487983	2.257458	4.487565	-6.108956	0.481642	6.590597	-18,303.467392
3,898,515	CC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O	RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.5502 0.7173 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 1.6362 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 1.1957 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -1.3688 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -0.4353 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -2.5404 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.6249 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -0.7054 -0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6538 -0.3566 -1.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7900 0.3420 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -1.1650 -0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9384 -2.4601 -2.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 1.4784 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4025 -0.2849 -1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 9 3 1 1 3 2 1 0 7 1 1 0 8 7 1 0 8 4 1 1 9 8 1 0 9 11 1 0 10 13 2 0 10 5 1 0 11 6 1 6 11 5 1 0 11 4 1 0 12 6 1 0 14 10 1 0 M END	75,232,666	-3.820329	-5.673319	-0.977016	-6.21508	0.753755	6.968836	-17,267.671691
3,898,516	CCC1=CC[C@@H]2[C@H]1C[C@@]2(CN)OC(C)=O	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 4.7487 -0.2193 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 -6.1470 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 0.3447 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 -0.9632 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -1.9270 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -2.6438 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -4.3589 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -5.3436 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 -0.6597 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -1.3919 -0.4093 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2023 -2.3316 -1.6507 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1986 -3.5668 -0.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8418 -5.0984 -1.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 -5.4677 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -4.4691 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 1 1 0 4 9 2 0 11 5 1 1 5 4 1 0 8 14 2 0 9 3 1 0 10 9 1 0 10 6 1 1 11 12 1 0 11 10 1 0 12 15 1 0 12 7 1 1 12 6 1 0 13 7 1 0 15 8 1 0 M END	75,232,667	-0.201454	-0.223979	-0.74237	-5.940245	0.3347	6.274945	-18,337.376294
3,898,517	CCC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.6097 0.0163 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 0.7110 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 2.8135 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 3.2866 -2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.2423 -2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 2.1177 -4.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 0.5721 -5.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 1.4863 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 0.8134 -2.1097 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0267 1.9746 -3.1392 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2360 3.5212 -5.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 1.3031 -4.0738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8916 1.4866 -6.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 4.4544 -4.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 3.6686 -6.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 4 3 1 0 9 5 1 6 12 6 1 6 8 2 1 0 9 8 1 0 10 4 1 1 10 9 1 0 11 14 2 0 11 6 1 0 12 7 1 0 12 10 1 0 12 5 1 0 13 7 1 0 15 11 1 0 M END	75,232,668	-3.62456	-5.8354	-0.159327	-6.209638	0.715659	6.925297	-18,337.421455
3,898,518	CCCC1=CC[C@@H]2[C@H]1C[C@@]2(CN)OC(C)=O	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.0637 2.3667 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0392 -3.7607 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 1.6528 2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.2113 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 0.9386 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.0113 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -0.8232 2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 0.3155 2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 -2.4339 3.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 0.5220 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -0.8110 1.4376 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6169 -1.0853 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2909 -0.9021 2.1795 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4325 0.2174 1.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0161 -1.7508 4.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0403 -2.1221 2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 10 2 0 6 5 1 0 12 6 1 6 9 2 1 0 9 15 2 0 10 4 1 0 10 11 1 0 11 7 1 1 12 11 1 0 12 13 1 0 13 8 1 6 13 16 1 0 13 7 1 0 14 8 1 0 16 9 1 0 M END	75,232,669	0.453337	-0.434399	-0.428543	-5.937524	0.337421	6.274945	-19,407.161539
3,898,519	CC(=O)O[C@]1(CN)C[C@H]2C(C3CC3)=CC[C@H]21	RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.2065 0.2271 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 2.3837 -6.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 2.3750 -6.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0338 -0.0026 -4.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 -1.0588 -3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 1.8066 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2972 0.5033 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 0.8659 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 2.3388 -5.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 1.1253 -4.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 1.0323 -3.9049 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0063 -0.3145 -3.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0206 0.4990 -1.7782 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5456 -0.8099 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 1.9675 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 0.0417 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 9 1 0 3 9 1 0 4 5 1 0 12 5 1 6 6 13 1 0 7 14 1 0 8 15 2 0 8 1 1 0 9 10 1 0 10 4 2 0 10 11 1 0 11 12 1 0 11 6 1 1 12 13 1 0 13 16 1 0 13 7 1 1 16 8 1 0 M END	75,232,670	-0.277458	-0.642371	0.068056	-5.85589	0.345585	6.201475	-19,373.321223
3,898,520	CCCC1=C[C@@H]2C[C@@](CN)(OC(C)=O)[C@@H]2C1	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.4192 -1.2356 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5487 1.4502 -2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.2908 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -1.1618 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.1918 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 -0.1352 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 -1.4731 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 0.8900 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 0.7808 -1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 -1.2203 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -1.9625 -1.9696 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2673 -0.5183 -2.5348 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3910 -0.0066 -1.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5496 2.2106 -0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0545 0.3881 -0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 0.6721 -2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 1 1 0 3 4 1 0 6 10 1 0 9 15 2 0 10 5 2 0 10 4 1 0 11 7 1 1 11 5 1 0 12 6 1 1 12 11 1 0 12 13 1 0 13 16 1 0 13 7 1 0 13 8 1 1 14 8 1 0 16 9 1 0 M END	75,232,713	-0.444353	0.789541	-0.737861	-5.934803	0.351027	6.28583	-19,407.197344
3,898,522	CC1(C)[C@@]2(C)CC[C@]1(N)COC2	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 1.6826 0.9753 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 1.1081 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 2.2026 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -0.2328 2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -1.4245 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 0.2938 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -1.5641 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.4743 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 0.7490 1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0122 -1.0936 0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7780 -1.7107 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -1.1013 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 5 4 1 0 6 9 1 0 7 12 1 0 7 10 1 0 8 1 1 0 8 9 1 0 9 3 1 1 9 4 1 0 10 11 1 6 10 8 1 0 10 5 1 0 12 6 1 0 M END	75,232,947	-0.400237	0.133419	-0.576776	-6.084466	1.858538	7.943003	-14,216.943833
3,898,523	CN1C(=O)[C@]2(C)CC[C@](N)(C1=O)C2(C)C	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8821 -0.4891 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 0.9496 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.9335 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -2.7570 -3.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 0.5592 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -0.5882 -2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -0.4185 -2.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -2.2720 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -0.0468 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 0.5549 -2.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0033 -1.2351 -1.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7609 -1.8524 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -1.7804 -2.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.0538 -3.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -3.4737 -1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 4 13 1 0 5 6 1 0 5 10 1 0 6 11 1 0 7 13 1 0 7 10 1 0 8 15 2 0 8 11 1 0 9 1 1 0 9 2 1 0 10 3 1 1 10 9 1 0 11 9 1 0 11 12 1 1 13 8 1 0 14 7 2 0 M END	75,232,948	0.971818	0.856117	0.594255	-6.745702	-0.585045	6.160658	-18,775.690957
3,898,525	COC(=O)[C@@]12O[C@@H]1CCCC2=O	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 5.0455 0.9273 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 1.5472 -5.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 2.2804 -5.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 0.0548 -5.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 2.2103 -4.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.2367 -3.9960 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1368 0.6757 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 0.8080 -3.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7354 3.1795 -3.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 0.3138 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 0.9947 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 -0.1823 -4.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 1 0 3 5 1 0 6 4 1 6 5 8 1 0 5 9 2 0 6 8 1 0 7 11 1 0 7 10 2 0 8 7 1 1 11 1 1 0 12 6 1 0 12 8 1 0 M END	75,233,182	-0.836634	-1.064618	-1.636915	-6.805567	-1.034033	5.771535	-16,645.967225
3,898,528	N#C[C@@H]1C=CC(=O)c2c1[nH]c1ccccc1c2=O	RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 -3.8044 -0.6387 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 0.7590 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -1.4164 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.3714 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 0.4831 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.8492 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.4069 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 1.2811 -0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3863 -0.8226 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 0.5762 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -1.6640 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -0.9358 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 0.4391 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -1.6749 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 3.3103 -1.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 1.1611 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -2.8729 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -2.8947 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 10 1 0 4 2 2 0 5 6 2 0 5 8 1 0 6 11 1 0 8 7 1 6 9 14 1 0 9 3 1 0 10 9 2 0 11 12 1 0 11 17 2 0 12 14 1 0 13 8 1 0 13 12 2 0 14 18 2 0 15 7 3 0 16 13 1 0 16 10 1 0 M END	75,233,198	-1.124191	5.599374	1.583636	-6.149773	-2.049017	4.100756	-21,720.945653
3,898,529	C[C@@H](CO)[C@H](O)c1ccc(C#N)cc1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.4342 0.2294 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 2.0683 -4.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 2.0749 -4.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 1.3806 -3.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 1.3830 -3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 3.1381 -6.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 2.3673 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 1.1064 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2039 2.4265 -5.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 1.0369 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 0.2794 -1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5273 3.7175 -7.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 2.0763 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 -0.1967 -0.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 1 0 4 10 1 0 5 10 2 0 6 9 1 0 7 13 1 0 8 7 1 0 8 1 1 1 9 2 1 0 9 3 2 0 10 11 1 0 11 14 1 1 11 8 1 0 12 6 3 0 M END	75,233,243	-2.626437	-1.060183	5.920816	-6.919855	-1.278935	5.64092	-17,202.202884
3,898,531	C=CC[C@@H]1C(=O)N(C)C=C[C@@H]1C(C)(C)C=C	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.3789 0.4316 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -2.0253 -1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 0.0875 -3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 -2.2605 -3.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 2.6151 -3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 0.9316 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -0.9343 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 1.6299 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 -0.6036 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 0.3936 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 1.0922 -0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4746 -0.3785 -1.4318 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0305 2.1026 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -0.8633 -2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 1.7065 -2.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 3.1989 -2.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 3 14 1 0 4 14 1 0 5 15 1 0 6 1 2 0 7 2 2 0 8 6 1 0 9 12 1 0 10 9 2 0 11 8 1 6 12 11 1 0 13 11 1 0 14 7 1 0 12 14 1 6 15 10 1 0 15 13 1 0 16 13 2 0 M END	75,233,251	2.254268	-1.953666	-0.121363	-5.793304	-0.182316	5.610988	-18,396.349921
3,898,532	CN1C=C[C@H]2[C@@H](C[CH][CH]C2(C)C)C1=O	RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 5.4608 -4.6992 -3.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -3.3360 -4.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -3.3979 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -5.7621 -4.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1887 -5.9925 -2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -3.1377 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -5.8426 -4.1138 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7696 -2.8087 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -4.6930 -2.2194 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2508 -4.4376 -2.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1861 -4.6382 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -4.5510 -3.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -3.6129 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -5.3953 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 4 7 1 0 4 5 1 0 9 5 1 1 6 8 2 0 7 12 1 0 8 13 1 0 9 11 1 0 10 9 1 0 10 6 1 0 11 14 2 0 11 13 1 0 12 1 1 0 10 12 1 6 13 3 1 0 M RAD 2 4 2 7 2 M END	75,233,252	1.906893	2.942814	0.827029	-5.480373	-0.851716	4.628657	-16,255.772839
3,898,533	C[C@@H](CO)[C@H](O)c1ccccc1[N+](=O)[O-]	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.8983 -1.4708 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -3.6138 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 -4.8452 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.4407 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -4.8831 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 0.8028 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -0.5182 -0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3302 -2.4420 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.6968 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -1.0877 0.9871 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2759 -3.8542 0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 1.8342 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 -0.2123 2.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -4.8431 1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -3.0044 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 3 2 2 0 4 2 1 0 5 3 1 0 6 7 1 0 6 12 1 0 7 10 1 0 8 4 2 0 9 8 1 0 9 5 2 0 10 8 1 0 10 13 1 1 11 9 1 0 11 14 1 0 15 11 2 0 M CHG 2 11 1 14 -1 M END	75,233,296	4.479179	1.108533	-1.656489	-6.846384	-2.302083	4.544301	-20,256.713784
3,898,534	C[C@@H](CO)[C@H](O)c1cccnc1	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.0418 -0.3395 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 -5.1894 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -3.8479 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 -6.0360 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -4.3359 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -2.2443 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -1.7796 -0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7158 -3.3957 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -1.9373 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9130 -5.6245 1.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -1.4827 -2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -1.1129 0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 4 2 0 3 2 1 0 5 10 2 0 6 7 1 0 7 9 1 0 8 3 2 0 8 5 1 0 9 8 1 0 10 4 1 0 11 6 1 0 9 12 1 6 M END	75,233,297	-0.445816	1.634619	-2.390198	-6.710328	-0.470757	6.239571	-15,128.492185
3,898,535	C[C@@H](CO)[C@H](O)c1ccccc1Cl	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6545 0.5619 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 4.5914 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 4.9326 -2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 3.2517 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 3.9304 -2.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -1.1075 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 0.3560 0.2377 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6164 2.2177 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 2.5919 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 0.7758 -1.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9309 1.3762 -3.4972 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -1.5282 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 0.5955 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 4 2 0 3 2 1 0 5 9 1 0 5 3 2 0 6 12 1 0 7 6 1 0 8 10 1 0 8 4 1 0 9 8 2 0 10 13 1 1 10 7 1 0 11 9 1 0 M END	75,233,298	1.627463	2.78795	-0.295679	-6.748423	-0.541507	6.206917	-27,198.168995
3,898,537	C=C[C@H](CCC)S/C(O)=N\c1ccccc1	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.5411 -0.4754 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -0.0119 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.2483 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 0.8530 -2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 8.4409 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 7.7492 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 8.0016 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 1.2319 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 6.6243 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 6.8824 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 6.1744 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 1.4746 -0.8645 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1770 3.8900 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 5.0850 1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 2.9108 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 3.3037 -1.0141 S 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 1 1 0 4 12 1 0 5 7 2 0 6 5 1 0 6 9 2 0 7 10 1 0 8 3 1 0 9 11 1 0 11 10 2 0 11 14 1 0 12 8 1 6 13 14 2 0 13 15 1 0 16 12 1 0 16 13 1 0 M END	75,233,308	-0.512541	-2.049273	0.153659	-5.801467	-0.155105	5.646362	-28,129.977456
3,898,538	C[C@@H]1O[C@@H](CO)[C@H]2OC3(CCCC3)O[C@@H]21	RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.3780 0.3732 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -3.7853 2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -3.6400 3.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -3.8753 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -3.0971 3.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 -1.2047 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 0.2909 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2956 -1.2946 -0.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3690 -0.8842 1.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0284 -1.9818 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6610 -2.8883 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -0.3033 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 0.0596 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -1.5365 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -3.0637 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 3 1 0 4 11 1 0 4 2 1 0 5 3 1 0 7 9 1 0 8 10 1 0 8 6 1 1 9 14 1 6 10 9 1 0 10 15 1 1 11 5 1 0 12 6 1 0 13 8 1 0 13 7 1 0 14 11 1 0 15 11 1 0 M END	75,233,322	-2.652888	-0.322444	0.574591	-6.838221	1.708875	8.547096	-19,887.27182
3,898,539	C[C@@H](CO)[C@H](O)c1ccc(Cl)cc1	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.7403 -0.1981 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 3.5179 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 2.3551 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.6242 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 3.4518 3.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -1.2826 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -0.1778 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4034 2.3679 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 4.5806 2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 1.1970 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6198 5.9671 3.5577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.5881 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 1.1855 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 2 4 1 0 3 5 2 0 4 9 2 0 6 12 1 0 6 7 1 0 7 1 1 6 8 3 1 0 9 5 1 0 9 11 1 0 10 7 1 0 10 8 1 0 10 13 1 1 M END	75,233,365	0.904947	-0.301624	1.114217	-6.767471	-0.64491	6.122562	-27,198.134577
3,898,540	C[C@@H](CO)[C@H](O)c1ccc(Cl)cc1Cl	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.2274 -0.5343 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.1443 6.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 1.6585 4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 2.9262 5.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.2346 3.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -0.1065 2.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6553 2.7720 6.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 1.7687 3.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 2.4244 4.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 1.2060 2.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5224 3.3941 8.1487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 2.6795 3.2617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -1.5538 2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 1.0432 2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 7 2 0 3 2 1 0 4 7 1 0 6 10 1 0 6 5 1 0 7 11 1 0 8 9 1 0 8 3 2 0 9 4 2 0 10 8 1 0 12 9 1 0 13 5 1 0 10 14 1 1 M END	75,233,366	-0.025803	-3.494913	0.777913	-6.66951	-0.617698	6.051812	-39,704.525204
3,898,541	CCC/C=C/CS/C(O)=N\CCCC	RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.3410 4.1457 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 8.0937 2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 4.0101 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 6.9927 3.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 2.6170 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3304 5.6068 3.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 2.4620 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 2.1949 2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9315 4.9842 3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 2.0376 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9528 2.9626 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0032 3.6425 2.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0286 1.7130 1.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 3.4759 2.6459 S 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 5 1 0 3 1 1 0 6 4 1 0 7 5 1 0 7 8 2 0 9 6 1 0 10 8 1 0 10 14 1 0 11 12 2 0 11 14 1 0 12 9 1 0 13 11 1 0 M END	75,233,386	-1.360667	-0.72716	-0.403964	-6.234128	0.062586	6.296715	-26,121.942246
3,898,542	CCC/C=C/CS/C(O)=N\c1ccccc1	RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.9244 3.6641 3.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 2.7062 3.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 2.2117 2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 1.3040 2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -6.1364 6.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -6.7759 5.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -4.9403 7.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.0321 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4694 -6.2258 4.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8689 -4.3786 6.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 -0.8551 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 -5.0112 4.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -3.3621 3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -4.5116 4.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9563 -2.9521 2.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.1547 3.7495 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 7 2 0 6 5 1 0 8 11 1 0 8 4 2 0 9 12 1 0 9 6 2 0 10 7 1 0 11 16 1 0 12 10 2 0 13 16 1 0 13 14 2 0 14 12 1 0 15 13 1 0 M END	75,233,387	0.0714	1.912576	-1.123246	-5.757929	-0.163268	5.594661	-28,130.154035
3,898,543	CCC[C@@H]1NN(COCCO)C(=O)N=C1O	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.4409 -4.4525 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -4.1236 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 -2.8665 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 2.6021 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 1.9254 -1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 -0.1875 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.4477 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3136 -3.4815 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -2.4424 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 -3.4537 -0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -1.1729 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 -1.3730 -1.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4439 1.8384 -0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -4.4888 1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 -2.5191 -1.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9637 0.6772 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 7 3 1 6 4 13 1 0 5 16 1 0 5 4 1 0 6 12 1 0 6 16 1 0 7 8 1 0 8 14 1 0 9 10 1 0 10 8 2 0 11 7 1 0 12 9 1 0 12 11 1 0 15 9 2 0 M END	75,233,391	-7.774075	0.904504	1.415357	-6.459983	-1.055802	5.404181	-22,266.664832
3,898,544	COc1ccc(OC/C=C/C=O)cc1	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.7330 -1.6495 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5905 4.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 5.1043 4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 0.0936 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 1.7753 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 0.9963 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 2.6784 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 5.3923 5.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 4.4054 3.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 0.4802 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 2.2892 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 5.0007 6.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.3228 -0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 3.0948 2.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 8 1 0 3 2 2 0 4 6 2 0 5 7 1 0 6 11 1 0 7 11 2 0 8 12 2 0 9 3 1 0 10 5 2 0 10 4 1 0 11 14 1 0 13 10 1 0 14 9 1 0 M END	75,233,394	-2.729502	-0.322353	-2.747398	-5.575613	-1.570097	4.005516	-17,742.102461
3,898,546	CC(=O)C(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccco1	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 5.9377 -1.8678 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 -1.8771 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -5.1456 4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -4.1239 3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -5.7918 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -4.3458 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -2.0462 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -1.7848 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -3.4797 1.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5289 -4.2239 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -2.8104 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -5.4680 -0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -1.6143 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -0.9667 1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -6.6162 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -5.1497 -1.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -5.2431 2.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 4 3 1 0 5 3 2 0 9 6 1 6 7 11 1 0 8 2 1 0 8 14 2 0 9 10 1 0 10 4 2 0 11 9 1 0 11 8 1 0 12 15 1 0 12 6 1 0 13 7 2 0 16 12 2 0 17 10 1 0 17 5 1 0 M CHG 2 12 1 15 -1 M END	75,233,542	2.322638	0.22112	1.562546	-6.362022	-1.91296	4.449061	-23,340.363209
3,898,552	C[C@@]1(CO)c2ccccc2N[C@H]1c1ccccc1	RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 0.9029 0.4740 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -2.5467 3.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -1.3837 3.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -3.2148 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 3.5710 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 3.0512 2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.8919 2.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -2.7206 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 2.7080 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 1.6777 2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -0.0607 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.5514 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 1.3415 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.8292 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 -1.0368 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3846 0.1974 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7256 -0.5568 1.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.4360 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 2 3 2 0 4 2 1 0 5 6 2 0 6 10 1 0 7 3 1 0 8 12 1 0 8 4 2 0 9 13 2 0 9 5 1 0 11 18 1 0 12 7 2 0 13 14 1 0 14 17 1 0 14 10 2 0 15 12 1 1 15 17 1 0 16 11 1 0 16 13 1 0 16 15 1 0 M END	75,233,655	-1.5635	0.099636	1.384908	-5.202817	-0.244902	4.957914	-20,405.930718
3,898,553	COC(=O)[C@@H]([C@H](C)C(=O)OC)[C@@H](C)O	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 3.4849 -0.9966 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 3.1055 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 0.1326 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 2.9241 -2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -0.1366 -0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7764 1.6201 -0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2594 1.3832 -0.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3710 -0.2905 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 1.9811 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 0.8985 1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -0.7536 -1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 2.0235 -2.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 0.1699 0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 2.4401 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 4 14 1 0 5 8 1 0 6 2 1 1 6 10 1 0 7 5 1 0 7 6 1 0 8 13 1 0 9 14 1 0 7 9 1 6 11 8 2 0 12 9 2 0 13 3 1 0 M END	75,233,731	-1.728931	2.263847	2.306096	-7.26544	0.002721	7.268161	-19,829.578457
3,898,554	CCO/C=C/c1cncc(Cl)n1	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9368 -0.6561 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -0.5739 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -2.1946 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -1.4165 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4578 -3.0278 -2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3885 -2.2562 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -2.1978 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6154 -1.4325 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4339 -0.3853 0.3394 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7894 -3.0564 -2.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3030 -1.3899 -0.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -1.4249 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 1 0 3 4 2 0 5 10 2 0 5 7 1 0 6 8 2 0 7 11 2 0 8 9 1 0 10 6 1 0 11 8 1 0 12 4 1 0 12 2 1 0 M END	75,233,734	-3.539472	0.607349	0.490636	-5.953851	-1.635404	4.318447	-25,991.351941
3,898,555	C=CCCC(=O)C1=C(C)CC[C@H]1C(=C)C	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.3849 -2.1381 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 1.2115 -5.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2297 3.4755 -5.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 5.4190 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -1.4359 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 0.0628 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 0.8516 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 5.0929 -3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 3.8577 -4.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 2.3943 -4.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 4.5302 -2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.7061 -3.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5034 2.3630 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 3.2232 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 2.8288 -0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 2 10 2 0 3 10 1 0 5 6 1 0 7 13 1 0 7 6 1 0 8 11 1 0 9 12 1 0 9 8 1 0 12 10 1 6 11 4 1 0 12 14 1 0 13 15 2 0 14 11 2 0 14 13 1 0 M END	75,233,736	-1.588106	0.927352	-1.73753	-6.391954	-1.183695	5.208259	-16,890.342257
3,898,556	C=CCCC(=O)[C@@]12O[C@]1(C)CC[C@H]2C(=C)C	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.4409 2.0504 4.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 -3.7721 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2782 -4.1890 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -4.6369 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 1.2226 3.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 0.2299 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -1.2163 2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -5.7854 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 -6.0869 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7903 -4.0435 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 -4.2678 2.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2743 -2.2336 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -4.7708 1.7664 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5242 -3.6916 1.9643 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6507 -1.9137 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -4.1506 3.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 5 1 2 0 6 7 1 0 6 5 1 0 9 13 1 0 9 8 1 0 10 3 1 0 11 10 1 6 11 8 1 0 12 7 1 0 13 4 1 6 13 14 1 0 13 16 1 0 14 12 1 6 14 11 1 0 14 16 1 0 15 12 2 0 M END	75,233,737	1.858377	-1.341673	0.286848	-6.470867	-0.702054	5.768814	-18,936.603879
3,898,557	C[C]1[CH]CCC(=O)[C@@]23O[C@]2(C)CC[C@@H]13	RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 3.2991 -0.6818 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -1.9569 -3.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 1.8344 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 1.6941 0.5135 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9240 1.4950 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -0.9974 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 -1.4556 -2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 0.4856 0.6166 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7783 0.2163 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2827 0.1361 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.0364 -2.6533 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7498 -0.0413 -1.7475 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9978 -0.8403 -1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.3832 -2.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 8 1 0 5 3 1 0 9 6 1 1 7 6 1 0 8 1 1 0 9 8 1 0 10 5 1 0 11 2 1 6 11 7 1 0 11 12 1 0 12 14 1 6 12 10 1 0 12 9 1 0 13 10 2 0 14 11 1 0 M RAD 2 4 2 8 2 M END	75,233,738	-0.831709	-0.020972	1.181431	-5.929361	-1.07485	4.854511	-16,796.439456
3,898,558	C=CC(=O)[C@H]1OC(C)(C)O[C@@H]1C	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.4332 0.1637 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -2.8539 4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -0.6134 3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.8242 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 0.0778 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -2.5197 2.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3894 -1.1533 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -1.1495 2.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2775 -1.0311 2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.1214 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -2.4031 2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -0.2682 2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 4 9 1 0 5 7 1 0 6 2 1 1 8 7 1 6 8 12 1 0 8 6 1 0 9 11 1 0 9 3 1 0 10 7 2 0 11 6 1 0 12 9 1 0 M END	75,233,742	-0.474695	1.823704	0.392224	-6.470867	-1.757855	4.713012	-15,701.752234
3,898,559	C/C(=C\F)c1ccc(Cl)cc1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.2830 -1.2642 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 1.3091 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 2.4806 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 2.5207 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 3.7000 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -0.1114 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -0.0379 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 1.2600 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 3.7116 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 5.2459 -0.2719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -1.2583 -0.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 4 2 1 0 4 9 2 0 5 3 2 0 6 11 1 0 6 7 2 0 7 1 1 0 8 7 1 0 8 3 1 0 9 5 1 0 10 9 1 0 M END	75,233,808	-0.186237	-0.896445	0.121305	-6.125283	-0.873485	5.251797	-24,702.268758
3,898,561	CCCC/C=C(\C)C[C@](C)(O)c1ccccc1	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.8885 1.2571 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -0.2250 3.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0211 2.8696 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 0.6796 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 1.4011 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 4.0069 7.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 0.8254 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2707 2.6783 7.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1653 4.7284 6.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 1.5890 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8032 2.0732 5.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6993 4.1240 5.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 2.1116 3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 1.1651 2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0114 2.7881 4.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4860 2.1331 3.7181 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9926 0.7896 3.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 5 1 0 5 7 1 0 7 10 1 0 8 6 2 0 9 6 1 0 10 14 2 0 11 8 1 0 12 9 2 0 14 2 1 0 14 13 1 0 15 12 1 0 15 11 2 0 16 3 1 6 16 13 1 0 16 15 1 0 17 16 1 0 M END	75,233,844	-1.062638	0.137332	-1.367861	-6.149773	0.130615	6.280388	-19,030.795538
3,898,562	CC/N=C(/O)CC[C@H]1N=C(O)N=C1O	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.5286 1.2593 -3.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 0.1094 -3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 1.3001 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 -0.0414 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 1.3337 1.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7284 -0.5190 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 2.4468 2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 0.6221 3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -0.4665 -2.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 0.1477 2.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 2.0083 3.3354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -1.0747 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 3.7474 1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -0.1205 4.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 5 3 1 6 4 3 1 0 5 10 1 0 5 7 1 0 6 4 1 0 6 12 1 0 7 11 2 0 8 11 1 0 8 14 1 0 9 6 2 0 10 8 2 0 13 7 1 0 M END	75,233,995	2.161882	1.571436	-1.634463	-6.402839	-1.153763	5.249076	-19,118.040409
3,898,563	C[C@H](CO)CCCC1(O)CC1	RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.1395 0.7008 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 2.2753 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 1.7407 2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 3.5067 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 3.5008 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 4.8726 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -0.1536 3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 0.4618 2.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4385 4.0884 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -0.5262 4.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 4.4970 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 4 1 0 2 3 1 0 5 9 1 0 5 6 1 0 7 10 1 0 8 3 1 0 8 7 1 0 9 6 1 0 9 4 1 0 11 9 1 0 M END	75,234,116	-1.28899	0.462309	1.862226	-6.677674	2.051738	8.729412	-13,719.827839
3,898,566	O=C1CCC[C@H]2O[C@@]12CO	RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 -1.5415 0.5656 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.7363 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -0.7288 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.3292 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 1.3503 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 -0.9598 -0.6722 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3197 0.0525 -0.2937 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9418 -0.4167 1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.9967 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -0.1523 -1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 1 1 0 4 8 1 0 5 9 2 0 6 3 1 1 6 7 1 0 7 4 1 6 7 5 1 0 10 6 1 0 10 7 1 0 M END	75,234,182	-3.021864	-0.596925	-0.876367	-6.816452	-1.134715	5.681737	-13,561.849374
3,898,567	C#Cc1ccccc1[C@H]1CCCC[C@H]1O	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 5.8104 2.4494 3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 1.7600 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -1.2313 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0090 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 3.8258 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 5.0650 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 -0.2974 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 0.1393 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 2.6366 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 4.7559 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.8704 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 1.1036 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 2.3259 0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1231 3.5797 -0.5240 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2818 3.9644 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 7 2 0 4 8 2 0 4 3 1 0 5 9 1 0 6 5 1 0 7 11 1 0 8 12 1 0 10 14 1 0 10 6 1 0 11 2 1 0 12 11 2 0 13 12 1 1 13 9 1 0 14 13 1 0 14 15 1 1 M END	75,234,183	-1.266922	-1.099541	0.461051	-6.318484	-0.876207	5.442277	-16,824.227917
3,898,570	COC1=CC=C(C)C2=Nc3ccccc3C(=O)[C@@H]12	RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 8.7168 -1.3632 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 1.3080 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -5.8608 -4.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8026 -5.9298 -3.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 -4.7839 -3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2455 -4.9388 -2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 0.1091 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 0.5199 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -0.9708 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -3.7518 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 -3.8289 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 -0.1653 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -1.3758 -2.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2170 -1.8150 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -2.5981 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8737 -2.9248 -1.4421 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -2.5858 -2.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.1729 -2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 3 4 1 0 4 6 2 0 5 10 1 0 6 11 1 0 8 7 1 0 9 7 2 0 9 1 1 0 10 15 1 0 10 11 2 0 11 16 1 0 12 8 2 0 13 12 1 1 13 14 1 0 14 9 1 0 15 13 1 0 16 14 2 0 17 15 2 0 18 2 1 0 18 12 1 0 M END	75,234,196	0.253743	2.467221	-0.072768	-5.284451	-1.942893	3.341558	-21,349.915755
3,898,572	CCOC(=O)N1CCC2=CC(=O)N=N[C@@H]2CC1	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.6779 -1.8197 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -2.3052 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 2.8576 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.8298 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 1.6315 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 0.4635 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 4.8885 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 3.5562 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 2.7462 1.9675 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9543 5.5401 2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -0.3496 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 3.4990 3.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 4.7350 3.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 0.5400 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 6.7123 2.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -0.2544 -1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -1.3443 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 17 1 0 3 8 1 0 5 3 1 0 5 14 1 0 6 4 1 0 7 10 1 0 8 7 2 0 8 9 1 0 9 4 1 1 9 12 1 0 10 15 2 0 10 13 1 0 11 14 1 0 11 17 1 0 12 13 2 0 14 6 1 0 16 11 2 0 M END	75,234,232	0.762059	-4.789836	-2.169547	-6.065418	-2.470794	3.594624	-22,261.114437
3,898,574	Cn1ccnc1C(=O)C[C@@H](O)C(C)(C)C	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.3419 -0.7959 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -3.2742 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -1.7496 -2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -3.9620 4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 -6.7808 2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 -6.2607 3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -3.2194 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -3.3283 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -2.0674 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2859 -4.6630 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -1.9841 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 -5.7884 1.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 -4.9138 3.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 -2.3450 2.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -0.8215 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 11 1 0 3 11 1 0 5 6 2 0 7 8 1 0 8 10 1 0 8 14 2 0 9 15 1 6 9 7 1 0 10 13 1 0 11 9 1 0 12 10 2 0 12 5 1 0 13 6 1 0 13 4 1 0 M END	75,234,234	0.293872	-2.961381	3.905478	-6.680395	-1.662616	5.017779	-18,774.889229
3,898,576	CCCCC/C=C/C(=O)c1nccn1C	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.6849 -4.6247 3.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3711 1.8273 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -4.1788 3.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.6570 3.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 -2.2048 3.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 -0.6728 3.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 -0.2350 3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1242 0.4563 3.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9614 2.6466 6.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0065 2.6940 5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4797 0.8282 3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2991 1.5969 4.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9111 1.9673 5.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5835 2.0251 4.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9198 0.5271 2.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 3 4 1 0 3 1 1 0 5 6 1 0 5 4 1 0 7 6 1 0 7 8 2 0 10 9 2 0 11 8 1 0 11 12 1 0 12 13 2 0 13 9 1 0 14 12 1 0 14 10 1 0 15 11 2 0 M END	75,234,236	1.434018	0.455265	0.040685	-6.307599	-1.616356	4.691243	-17,764.687381
3,898,577	CSC1=NC(=O)[C@@H](CC(C)C)C(O)=N1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.4029 0.7641 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -1.0612 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2682 2.8984 -2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -0.2098 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 0.1460 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -0.8064 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3374 -1.1845 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 0.1881 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.6009 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.5142 -2.9993 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 0.9675 -1.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -2.2772 -2.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 0.3080 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.5357 -3.5060 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 6 4 1 6 4 5 1 0 5 2 1 0 6 8 1 0 7 6 1 0 8 13 2 0 9 11 2 0 10 9 1 0 10 7 2 0 11 8 1 0 12 7 1 0 14 3 1 0 14 9 1 0 M END	75,235,049	-2.726222	-0.971787	-0.197015	-6.729376	-2.038133	4.691243	-27,470.632012
3,898,581	C/C=C1/C(=O)N(C)Cc2cc(F)ccc21	RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7997 -0.0160 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -1.8501 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -0.2222 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 0.2772 4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 0.3285 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -1.3431 4.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -2.0975 3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -1.2851 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.5722 5.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -0.4518 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.4702 2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 -0.7432 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -0.6298 6.4527 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4279 2.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -0.3929 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 14 1 0 3 10 2 0 4 9 2 0 5 4 1 0 6 9 1 0 7 8 1 0 8 6 2 0 9 13 1 0 10 11 1 0 11 5 2 0 11 8 1 0 12 10 1 0 12 14 1 0 14 7 1 0 15 12 2 0 M END	75,235,527	-1.115605	-1.362113	1.227791	-6.040927	-1.088455	4.952472	-18,893.449249
3,898,582	CC(C)(C)[S@H]([O])N1C[C@@]1(C)c1ccccc1	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.7702 -0.5685 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 0.5127 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 0.0930 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -4.1263 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -3.5736 -6.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -3.1460 -5.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -4.0753 -5.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -3.2240 -3.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -4.1499 -4.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -4.3700 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -3.7294 -3.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -0.4043 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -3.8323 -1.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7108 -2.9316 -1.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -2.5382 0.9396 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2458 -2.0561 0.3685 S 0 0 1 0 0 0 0 0 0 0 0 0 1 12 1 0 3 12 1 0 5 7 2 0 5 6 1 0 6 8 2 0 7 9 1 0 8 11 1 0 9 11 2 0 12 16 1 0 12 2 1 0 13 11 1 0 13 4 1 6 13 14 1 0 13 10 1 0 14 10 1 0 16 14 1 0 16 15 1 6 M RAD 1 15 2 M END	75,235,538	-0.993833	0.58123	-2.217624	-6.013716	-0.299325	5.714391	-28,161.442774
3,898,583	CC[C@]1(C)CN1[S@H]([O])C(C)(C)C	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7756 -0.1047 1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 1.0376 -2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 -1.1493 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -0.9517 -4.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -1.5860 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 0.3278 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -1.5571 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -0.4897 -2.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -0.8312 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3157 -0.5332 -0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -2.6117 -2.6378 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5364 -1.1000 -2.5976 S 0 0 2 0 0 0 0 0 0 0 0 0 4 8 1 0 6 1 1 0 8 2 1 0 8 3 1 0 9 5 1 6 9 7 1 0 9 6 1 0 10 9 1 0 10 7 1 0 12 11 1 1 12 8 1 0 12 10 1 0 M RAD 1 11 2 M END	75,235,541	0.238699	1.965324	1.295798	-5.989226	0.868043	6.857269	-24,013.975258
3,898,585	C=CC[C@]1(C)CN1[S@H]([O])C(C)(C)C	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.1124 2.0825 3.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 0.9955 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.3196 -3.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 1.9459 -3.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -0.5353 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 2.0300 3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 2.0162 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 0.7867 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 0.6873 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 0.7792 1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4462 1.0454 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 -1.4198 -1.0636 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3823 -0.2153 -1.5027 S 0 0 2 0 0 0 0 0 0 0 0 0 3 9 1 0 4 9 1 0 6 1 2 0 7 6 1 0 8 10 1 0 9 2 1 0 10 5 1 6 10 7 1 0 11 8 1 0 11 10 1 0 13 9 1 0 13 12 1 1 13 11 1 0 M RAD 1 12 2 M END	75,235,569	-0.130334	2.225694	-0.014091	-6.049091	0.386402	6.435493	-25,050.107711
3,898,586	O[C@@H]1[C@H](O)[C@H](O)CN2CC[C@H]12	RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 -2.2405 -0.1792 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 1.0328 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.0353 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -0.4215 -0.8542 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8389 0.1847 0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0703 -1.5681 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4645 -1.3336 0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4468 0.9175 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.3631 0.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -1.6296 1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -2.0063 1.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 1 1 1 4 8 1 0 4 6 1 0 5 3 1 0 5 9 1 1 6 7 1 0 6 10 1 1 7 5 1 0 7 11 1 1 8 2 1 0 8 3 1 0 M END	75,235,571	-4.025382	-2.605411	-0.24447	-5.605545	0.870764	6.47631	-15,100.137491
3,898,587	C=COC(=O)[C@H]1C(=O)C[C@H]2[C@@H]([C@@H](C)O)C(=O)N12	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 4.5861 0.9395 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -4.3414 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 1.0364 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -1.9194 2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 -3.6969 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1436 -2.8715 2.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7719 -0.5932 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 -3.6186 0.7109 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1138 -0.5906 1.9675 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1186 -2.5181 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 0.4322 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2010 -1.9707 1.5237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -4.4441 0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 0.3117 3.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -2.1721 -0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8393 1.3150 0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 0.2285 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 5 2 1 6 3 17 1 0 4 7 1 0 5 8 1 0 5 13 1 0 6 4 1 6 7 14 2 0 8 6 1 0 9 7 1 0 8 10 1 6 10 12 1 0 9 11 1 6 12 9 1 0 12 6 1 0 15 10 2 0 16 11 2 0 17 11 1 0 M END	75,235,617	-3.284611	-2.995229	-0.631031	-6.976999	-1.368733	5.608266	-23,342.26796
3,898,589	C1=CC[C@H](COCc2ccccc2)OC1	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.8267 -0.4307 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 0.7465 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.5521 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 -4.4985 -2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -4.9266 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 0.7987 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -1.4956 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -3.2762 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -4.1936 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -0.2355 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -1.5269 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -0.3183 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -2.9152 -0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0572 -1.4916 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -2.9106 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 6 2 0 2 1 1 0 3 7 1 0 4 8 1 0 4 5 2 0 5 9 1 0 6 12 1 0 8 13 1 0 9 15 1 0 12 10 1 0 12 7 2 0 13 15 1 0 13 11 1 6 14 11 1 0 14 10 1 0 M END	75,235,674	-0.028468	-0.190232	-0.026023	-6.484473	0.029933	6.514406	-17,834.922051
3,898,592	C=C[C@@H](C)C[C@H](O)[C@H]1O[C@@H]1c1ccccc1	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 6.5594 1.8930 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 1.3293 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 1.3681 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -8.0229 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -7.4881 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -7.3785 3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -6.3116 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -6.2050 3.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.8496 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 0.6046 0.7221 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8702 -5.6572 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -1.7839 1.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6393 -4.3817 1.9866 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2809 -3.1992 1.1788 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8589 -1.8030 2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 -4.0115 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 3 10 1 0 4 6 2 0 5 7 2 0 5 4 1 0 6 8 1 0 7 11 1 0 9 10 1 0 9 12 1 0 10 2 1 6 13 11 1 6 11 8 2 0 12 15 1 6 14 12 1 0 14 13 1 0 14 16 1 6 16 13 1 0 M END	75,235,768	-1.72679	-0.617085	-0.104571	-6.481752	-0.269393	6.212359	-18,904.085128
3,898,593	CCOC(=O)C[C@H]1O[C@H](C=O)C[C@H]1C	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.1892 3.0568 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -3.5084 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 1.7908 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -1.7238 2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -1.1152 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 0.3557 4.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 -2.0941 2.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6046 -0.1925 2.7363 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2627 -0.9276 1.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1181 0.1025 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -0.1266 5.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 0.5524 -1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 0.6110 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 0.2205 1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 6 3 13 1 0 3 1 1 0 4 8 1 0 9 5 1 6 6 11 2 0 7 4 1 0 8 6 1 1 9 14 1 0 9 7 1 0 10 5 1 0 12 10 2 0 13 10 1 0 14 8 1 0 M END	75,235,771	-1.275665	-1.079215	-2.030236	-6.66951	-0.838111	5.8314	-18,819.11438
3,898,595	C/C=C/c1ccc(OCC)c(OC(C)=O)c1	RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.4189 1.3531 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2112 -2.6327 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1544 0.8135 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 1.0421 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7076 -2.5236 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 0.0129 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -1.3933 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -1.7808 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 0.2745 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 -0.0626 -2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -0.3574 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 -1.1353 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 -0.1075 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7640 -1.1677 -2.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -1.4031 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 0.5906 -1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 10 1 0 4 6 2 0 5 2 1 0 6 11 1 0 7 8 2 0 9 13 1 0 9 11 2 0 10 16 1 0 11 7 1 0 12 15 1 0 12 8 1 0 13 12 2 0 14 10 2 0 15 5 1 0 16 13 1 0 M END	75,235,833	0.367042	0.284907	1.634415	-5.406902	-0.503411	4.903492	-19,882.93325
3,898,600	C=CC[C@](C)(C#N)C[C@H](O)C(C)(C)C	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 6.7297 2.8793 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -3.5412 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -2.7665 2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -2.2348 3.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -0.2015 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 1.9849 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 1.4649 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 -1.0432 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -0.3689 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -1.0585 1.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6409 -2.4006 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -0.0323 -0.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1168 -0.6380 -1.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 0.0636 2.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 11 1 0 7 6 1 0 8 10 1 0 9 12 1 0 10 14 1 1 10 11 1 0 11 3 1 0 11 4 1 0 12 5 1 6 12 7 1 0 12 8 1 0 13 9 3 0 M END	75,235,925	4.350648	-0.647393	0.790853	-7.118498	0.155105	7.273603	-16,322.980971
3,898,601	C[C@]12CC[C@@H](O)[C@H]1ON(c1ccccc1)C2=O	RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.0826 -0.2085 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 -4.2565 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -3.4272 3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -4.1509 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 -2.4986 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -3.2320 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 1.7347 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 1.5914 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -2.4039 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 0.7641 -1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2143 -0.4461 -1.1042 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3658 -0.6664 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 0.0726 0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2903 -1.4726 0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 0.4084 -2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -0.5455 2.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -1.4058 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 3 1 0 6 4 2 0 6 9 1 0 7 8 1 0 9 5 2 0 10 11 1 0 10 7 1 0 11 17 1 1 11 13 1 0 12 16 2 0 13 8 1 0 13 1 1 6 13 12 1 0 14 9 1 0 14 12 1 0 10 15 1 1 17 14 1 0 M END	75,235,926	-0.738804	0.063136	-0.873918	-5.820515	-0.57416	5.246355	-21,355.188106
3,898,602	C#CC[C@](C)(C#N)C[C@H](O)C(C)(C)C	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.9841 -3.5897 -3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -3.3989 -3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -4.5287 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -2.0358 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.3925 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -3.2512 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 -2.8520 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -1.9898 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.4357 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -3.2049 -1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7158 -3.2787 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.6780 -0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6612 -1.2412 1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -4.4263 -1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 3 0 2 11 1 0 12 5 1 6 6 7 1 0 7 12 1 0 8 10 1 0 9 13 3 0 11 4 1 0 11 3 1 0 11 10 1 0 12 8 1 0 12 9 1 0 10 14 1 6 M END	75,235,963	0.525083	0.418351	-4.328088	-7.24095	0.546949	7.787898	-16,288.92897
3,898,604	C=C1C=NC(=O)c2c1ccc(F)c2F	RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9668 -0.0907 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 2.5994 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 3.7957 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -1.1270 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 0.0788 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 1.3683 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 3.7623 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 1.3334 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 2.5506 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 0.0284 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 4.9031 -0.0084 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 2.6097 -0.0085 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -1.1833 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -0.0339 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 3 2 1 0 4 13 2 0 5 4 1 0 5 1 2 0 6 8 1 0 6 5 1 0 7 3 2 0 9 7 1 0 9 8 2 0 10 8 1 0 10 13 1 0 11 7 1 0 12 9 1 0 14 10 2 0 M END	75,236,025	-6.854796	1.429061	0.003776	-6.857269	-2.829984	4.027285	-19,420.347187
3,898,607	CS[C@H]1C[C@@H]2[C]([N]C=NC2=O)S1	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 4.4289 0.7359 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -2.2628 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -6.2547 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -3.7654 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4397 -1.5997 0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5694 -4.6803 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -4.1521 0.0599 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6822 -6.0232 1.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -5.3414 -0.4189 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6647 -4.2799 2.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.0591 0.0594 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -2.7938 -0.8776 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 8 2 0 4 2 1 6 4 6 1 0 5 2 1 0 6 10 2 0 7 12 1 0 7 4 1 0 8 6 1 0 9 7 1 0 9 3 1 0 5 11 1 6 12 5 1 0 M RAD 2 7 2 9 2 M END	75,236,031	4.505694	3.116596	-0.733692	-6.726654	-2.517053	4.209601	-34,086.188862
3,898,609	OC[C@H]1N[C@H](c2ccco2)[C@H](O)[C@@H]1O	RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.6893 -1.3096 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.0101 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.2809 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -5.0751 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -3.8048 -0.8365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5534 -1.3623 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -1.5428 -0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7673 -3.0039 -2.0681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8353 -1.5243 -1.5634 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3231 -2.8799 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -5.7495 0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -3.1352 -3.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -0.6040 -2.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -0.2892 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 4 11 1 0 5 4 1 1 5 10 1 0 7 6 1 6 6 2 2 0 7 10 1 0 8 9 1 0 8 5 1 0 9 7 1 0 8 12 1 6 9 13 1 6 14 3 1 0 14 6 1 0 M END	75,236,380	-0.227065	2.680757	1.031038	-6.245013	-0.013606	6.231407	-19,220.839966
3,898,610	CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1c1ccco1	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.8024 -0.6565 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 2.3425 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 2.3603 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 1.1048 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -1.5297 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.6863 1.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6729 1.1349 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 0.5270 1.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1132 -1.3990 2.5928 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 0.1452 2.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1465 -0.7517 0.3907 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -2.0340 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -1.9290 2.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 0.6130 3.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 0.3528 0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 3 1 0 2 4 2 0 3 7 2 0 4 15 1 0 6 5 1 1 6 9 1 0 7 15 1 0 8 7 1 1 8 10 1 0 9 13 1 6 9 10 1 0 10 14 1 1 11 8 1 0 11 6 1 0 12 5 1 0 M END	75,236,381	-0.023865	1.36109	-2.413944	-5.953851	0.21497	6.168821	-20,290.54982
3,898,611	OC[C@H]1N[C@H](c2cccs2)[C@H](O)[C@@H]1O	RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.6746 -2.2268 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -2.4155 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -1.3417 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -4.8966 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -3.8401 -0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3858 -1.6715 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.6068 -0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1556 -3.1444 -2.1519 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8069 -1.6278 -1.9448 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2895 -2.7729 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -5.4892 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -3.6582 -3.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -1.0203 -3.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -0.7228 -0.1587 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 6 2 0 3 14 1 0 4 11 1 0 5 4 1 1 5 10 1 0 7 6 1 6 6 14 1 0 7 10 1 0 8 9 1 0 8 5 1 0 9 7 1 0 8 12 1 6 9 13 1 6 M END	75,236,384	-0.512384	2.69666	-0.23647	-6.604203	-0.696611	5.907592	-28,009.535407
3,898,614	NC[C@@H](N)CCCCC/C=C/C(=O)O	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.8717 -0.6005 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 0.2602 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.1956 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 0.2388 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.7604 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.9392 2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -1.6007 -2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -0.2060 2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.1238 2.4431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3893 -2.1089 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 -1.0474 3.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 1.9675 3.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -1.8395 -2.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -2.9370 -4.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 2 1 0 4 6 1 0 5 3 1 0 7 5 2 0 8 9 1 0 8 11 1 0 9 6 1 0 9 12 1 1 10 13 2 0 10 7 1 0 14 10 1 0 M END	75,236,429	2.360885	-0.641391	1.250041	-6.092629	-1.129272	4.963357	-17,769.896302
3,898,615	O[C@@H]1[C@H](O)CN[C@@H]1c1c[nH]c2ccccc12	RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.0974 -0.9598 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 0.4286 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -1.5026 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 1.3006 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 0.3900 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -3.3633 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -0.6473 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.8504 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.7493 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 -3.8008 -1.5465 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4317 -2.1542 -0.2419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5683 -2.6703 -1.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3144 1.3531 0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -2.0739 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -3.9564 -2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -1.6615 -2.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 7 2 0 3 1 1 0 5 13 1 0 6 14 1 0 7 9 1 0 8 7 1 0 8 5 2 0 9 13 1 0 9 4 2 0 10 6 1 0 11 8 1 6 11 14 1 0 12 10 1 0 12 11 1 0 10 15 1 6 12 16 1 6 M END	75,236,463	-0.005936	2.77192	3.03313	-5.518469	-0.266672	5.251797	-19,745.346163
3,898,616	O[C@@H]1[C@H](O)CN[C@@H]1c1ccc[nH]1	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -1.4262 -0.6227 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -1.5049 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 0.4302 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -3.7544 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -0.9634 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 -2.9552 -1.9974 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2396 -1.4372 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9697 -1.5875 -1.5005 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5082 0.2196 -0.9074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 -2.7968 0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -2.7519 -2.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 -0.5591 -2.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 4 10 1 0 7 5 1 6 5 2 2 0 6 8 1 0 6 4 1 0 7 10 1 0 8 7 1 0 9 3 1 0 9 5 1 0 6 11 1 1 8 12 1 6 M END	75,236,464	1.484388	-0.330934	0.307483	-5.47221	0.895255	6.367464	-15,564.411629
3,898,617	O[C@@H]1[C@H](O)CN[C@@H]1c1ccco1	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -1.4295 -0.5353 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -1.4405 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4144 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -3.7217 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -2.9667 -1.9525 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7637 -0.9830 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -1.4338 -0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9136 -1.5556 -1.4462 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2459 -2.7958 0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -2.8665 -2.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.5543 -2.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 0.1650 -0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 4 9 1 0 5 8 1 0 5 4 1 0 7 6 1 6 6 2 2 0 7 9 1 0 8 7 1 0 5 10 1 6 8 11 1 6 12 3 1 0 12 6 1 0 M END	75,236,465	0.436267	0.590634	1.320049	-6.019158	0.19048	6.209638	-16,104.545805
3,898,619	c1ccc(COC[C@H]2CCN3CCC[C@H]23)cc1	RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -1.0786 -2.6948 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -2.9295 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 -1.9367 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0189 -5.4912 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.4029 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -1.4159 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -4.6676 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 -4.7536 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 -6.6699 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -6.1239 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -1.0396 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -2.9180 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -1.6382 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -3.8278 -0.3196 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8115 -4.8087 -1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7003 -6.1870 -0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -1.9547 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 9 1 0 5 2 1 0 6 3 2 0 6 13 1 0 15 7 1 1 7 4 1 0 10 8 1 0 11 13 1 0 11 17 1 0 14 12 1 6 12 17 1 0 13 5 2 0 14 8 1 0 15 16 1 0 15 14 1 0 16 9 1 0 16 10 1 0 M END	75,236,740	-0.071715	0.5087	-0.168756	-5.357922	-0.108846	5.249076	-19,434.191548
3,898,620	CC/C=C(\C)C1SCCCS1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6563 -0.1708 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -0.2057 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -0.7110 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 4.7225 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 0.3949 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 3.8362 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 3.9249 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 0.6512 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 1.8201 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 2.7343 2.3716 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 2.9787 0.3112 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 8 1 0 3 5 1 0 4 6 1 0 5 8 2 0 6 10 1 0 7 11 1 0 7 4 1 0 8 9 1 0 9 10 1 0 11 9 1 0 M END	75,236,800	-1.517888	0.029255	-1.751174	-5.730718	0.223133	5.953851	-31,264.711673
3,898,623	CC(C)C[C@@H]1NCC[C@H]1CO	RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.9817 -2.1127 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -2.8978 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 0.4694 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.9835 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -0.9156 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 0.6880 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -2.2726 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 0.4752 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7054 -0.9271 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4737 -1.7998 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.9164 -1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 4 1 0 6 11 1 0 8 6 1 6 7 5 1 0 7 1 1 0 8 3 1 0 9 8 1 0 9 5 1 1 9 10 1 0 10 4 1 0 M END	75,236,867	-2.42143	0.384489	0.319957	-5.59194	1.834047	7.425987	-13,179.967751
3,898,627	C[C@H](NCC#N)C(=O)OC(C)(C)C	RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 0.9821 0.0902 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 0.3692 -4.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -0.4972 -4.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 1.8886 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -0.2651 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -0.4923 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -0.2680 -0.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6229 0.4909 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 0.4578 -3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 -0.0698 2.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 0.0108 0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 1.4784 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -0.0742 -2.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 9 1 0 4 9 1 0 5 10 3 0 6 11 1 0 6 5 1 0 7 1 1 1 7 11 1 0 8 7 1 0 9 13 1 0 12 8 2 0 13 8 1 0 M END	75,237,009	-3.801444	-1.008028	-4.807743	-6.772914	-0.081634	6.69128	-16,668.086757
3,898,629	C=C[C@@]1(C)OC(C)(C)O[C@@H]1CC=O	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 2.7338 -0.5020 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 2.2718 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 1.7821 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 0.0069 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 0.2910 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 2.9366 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 4.4516 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 2.3680 0.8184 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9370 1.9003 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 0.8209 0.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6663 5.0970 2.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 2.8862 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 0.6801 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 3 9 1 0 7 6 1 0 7 11 2 0 8 6 1 1 9 12 1 0 9 13 1 0 9 2 1 0 10 5 1 0 10 8 1 0 10 4 1 1 12 8 1 0 13 10 1 0 M END	75,237,038	1.086403	-2.303767	-0.796128	-6.707606	-0.663958	6.043649	-16,771.120938
3,898,631	CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NO	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.4841 1.2081 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.5247 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 3.3697 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 1.4535 4.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 0.3942 4.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 1.7897 3.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 -0.3218 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7428 1.0717 2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -0.7571 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 0.0078 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -0.0269 -0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3070 0.1486 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 1.8562 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -0.8341 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -0.8029 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -0.1212 -2.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 1.4282 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 10 1 0 10 8 1 0 10 7 2 0 11 12 1 0 11 9 1 1 12 15 2 0 12 17 1 0 13 3 1 0 13 1 1 0 14 11 1 0 16 14 1 0 17 13 1 0 M END	75,237,075	0.692676	1.700726	0.539324	-6.555223	-0.089798	6.465425	-21,421.059983
3,898,632	C[C@@H](C(=O)O)N([O])[CH]c1ccccc1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.4355 0.9886 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 1.8653 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 2.6086 2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 0.7707 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 2.2656 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 0.4229 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 0.8740 2.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4160 0.2095 -0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4352 1.1835 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -1.2992 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 0.4055 1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -1.7950 -1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9736 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 0.0901 1.5344 O 0 0 0 0 0 1 0 0 0 0 0 0 8 1 1 6 2 3 2 0 3 5 1 0 4 6 2 0 4 2 1 0 6 9 1 0 8 11 1 0 9 7 1 0 9 5 2 0 10 8 1 0 10 13 1 0 11 14 1 0 11 7 1 0 12 10 2 0 M RAD 2 7 2 14 2 M END	75,237,081	-2.637904	4.610273	1.664694	-6.315762	-1.967383	4.348379	-18,178.711638
3,898,635	C/C(=C\c1c[nH]c2cc(F)c(F)cc12)[N+](=O)[O-]	RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 5.1633 -2.0488 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -1.0102 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -1.0433 3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -3.7477 3.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -3.5152 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 -0.9457 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -2.1655 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -2.1028 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.3496 3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -2.6815 4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -3.4335 2.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -0.3723 4.6400 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -2.9000 5.1238 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -4.2646 1.9906 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 0.3791 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 1.3560 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 0.4387 -0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 7 1 0 3 9 2 0 4 10 2 0 5 7 2 0 5 14 1 0 6 2 2 0 7 8 1 0 8 11 2 0 8 3 1 0 9 10 1 0 9 12 1 0 10 13 1 0 11 4 1 0 14 11 1 0 15 16 1 0 15 6 1 0 17 15 2 0 M CHG 2 15 1 16 -1 M END	75,237,171	-0.649812	-7.390517	0.571059	-6.089908	-2.277593	3.812315	-24,041.269291
3,898,636	N#CCCCC/C=C/CCl	RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0038 0.1653 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.4942 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.3391 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 1.3724 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -1.5297 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 2.6999 -2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 -2.0004 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 3.7531 -2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -2.2297 -1.6653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 4.5736 -1.8073 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 2 1 0 5 7 1 0 5 3 2 0 6 8 1 0 6 4 1 0 8 10 3 0 9 7 1 0 M END	75,237,198	-3.575101	-2.277574	1.093064	-7.200132	-0.497968	6.702164	-22,503.844512
3,898,637	Cc1ccccc1[C@H](C)OC(=O)C(C)C	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.0138 0.7265 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4878 1.3400 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 -3.0820 -4.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -1.8162 -4.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 -0.2510 -7.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 0.5293 -6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 -1.4135 -6.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 0.1291 -5.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 1.0028 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 -1.8280 -5.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -1.4424 -3.9294 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5589 -1.0421 -5.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 -0.1919 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -0.9471 -1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 -0.3274 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 11 4 1 6 5 6 2 0 5 7 1 0 6 8 1 0 7 10 2 0 8 12 2 0 9 2 1 0 9 1 1 0 10 12 1 0 10 3 1 0 11 15 1 0 12 11 1 0 13 14 2 0 13 9 1 0 15 13 1 0 M END	75,237,217	-1.354749	0.410488	-0.364693	-6.419166	-0.106124	6.313041	-17,869.82925
3,898,638	CC(C)C(=O)O[C@@H](c1ccccc1)C(C)(C)C	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.1252 1.3981 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -0.6931 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 2.5362 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 0.9065 -2.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2214 3.2854 -2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 6.8148 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 6.4121 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 5.8870 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 5.0915 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 4.5687 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.4803 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 4.1561 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 2.7291 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3535 1.3146 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 2.3718 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 1.5337 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 1.8155 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 15 1 0 5 15 1 0 6 8 2 0 7 6 1 0 9 7 2 0 9 12 1 0 10 8 1 0 11 1 1 0 12 10 2 0 13 12 1 0 13 17 1 1 14 17 1 0 14 11 1 0 15 13 1 0 15 3 1 0 16 14 2 0 M END	75,237,218	1.174959	0.288793	1.215325	-6.639578	-0.138778	6.5008	-20,009.234084
3,898,640	CC1(C)OC[C@@H](CCCCN)O1	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.9461 -0.3842 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 0.6815 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 1.4078 -3.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 1.5565 -5.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -0.0428 -3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 3.0090 -5.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -1.6145 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -0.1972 -1.9078 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3986 -0.1458 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 3.2260 -7.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -1.3959 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.4967 -1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 4 3 1 0 8 5 1 6 6 4 1 0 7 11 1 0 8 7 1 0 8 12 1 0 9 1 1 0 9 2 1 0 10 6 1 0 11 9 1 0 12 9 1 0 M END	75,237,257	0.12598	-1.49606	-0.54812	-6.209638	2.209564	8.419203	-15,227.234789
3,898,642	O=C1NC(C2CC2)=N/C1=C\c1ccco1	RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -1.5435 -0.1898 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.3863 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -6.7309 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -6.5239 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.8185 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.7382 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -6.4800 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -1.0296 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.0771 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -5.1813 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -3.7297 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -4.0370 0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -5.0774 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -3.2792 -0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 0.3353 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 7 1 0 3 4 1 0 5 1 2 0 6 9 2 0 6 8 1 0 7 4 1 0 8 2 2 0 9 12 1 0 10 12 2 0 10 7 1 0 11 13 1 0 11 9 1 0 13 10 1 0 14 11 2 0 15 8 1 0 15 5 1 0 M END	75,237,329	-2.660595	-2.787793	1.270579	-5.333431	-1.929287	3.404144	-18,642.468557
3,898,646	O[C@]12C[C@@H]3O[C@@H]3C[C@@]1(F)C[C@H]1O[C@H]1C2	RDKit 3D 14 17 0 0 1 0 0 0 0 0999 V2000 0.5085 1.3185 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.1815 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -1.4416 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.3293 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 0.6341 -0.6623 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6862 0.5844 -0.0232 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1256 -0.7212 -0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3579 -0.6477 -0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2773 0.6452 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2757 -0.8947 0.7212 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3644 0.9750 2.0499 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -1.3720 1.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 0.4379 0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 0.6342 -1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 4 10 1 0 5 1 1 1 5 7 1 0 5 13 1 0 6 2 1 1 7 13 1 0 7 3 1 1 8 4 1 1 8 6 1 0 9 2 1 0 9 11 1 1 10 3 1 0 10 9 1 0 10 12 1 1 14 8 1 0 14 6 1 0 M END	75,237,382	-1.582126	-2.905368	-1.49514	-6.974278	1.605472	8.57975	-19,437.526777
3,898,648	[C][N]c1ccccc1/C=C/C(C)=O	RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2668 1.2285 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 3.3545 -4.2278 C 0 0 0 0 0 1 0 0 0 0 0 0 4.2932 -1.7646 -5.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 -0.7399 -6.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -1.4614 -4.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.5850 -6.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.6434 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 0.2150 -2.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.2454 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.1337 -3.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 0.8853 -4.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 2.2164 -4.5096 N 0 0 0 0 0 2 0 0 0 0 0 0 2.0659 -1.1158 0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 4 6 2 0 4 3 1 0 5 10 1 0 6 11 1 0 7 9 1 0 8 7 2 0 9 1 1 0 9 13 2 0 10 8 1 0 11 12 1 0 11 10 2 0 12 2 1 0 M RAD 2 2 2 12 2 M END	75,237,408	1.457108	-1.510206	-3.629371	-6.772914	-2.359227	4.413687	-15,088.847297
3,898,650	C=CCOC/C=C/C(=O)OCC	RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 6.6690 2.3274 -7.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7617 1.6852 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 1.2803 -6.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9244 0.4713 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 0.0082 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 0.3515 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 0.8115 -5.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 0.1382 -3.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8178 0.1747 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 -0.2754 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 0.6672 -4.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1061 0.5826 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 3 7 1 0 4 2 1 0 5 6 2 0 6 9 1 0 7 11 1 0 8 5 1 0 9 10 2 0 11 8 1 0 12 9 1 0 12 4 1 0 M END	75,237,463	-0.708431	0.409731	-1.770483	-7.036864	-0.917024	6.11984	-15,701.322282
3,898,652	CC(C)CC(=O)[C@H](O)c1ccccc1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.2553 1.0073 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 2.6287 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 -4.3952 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -3.2611 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 -4.2714 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 -2.0088 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -3.0202 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 0.2045 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 1.1734 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -1.8770 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 0.0568 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -0.5121 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3924 0.3657 -1.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -0.5675 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 4 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 10 1 0 8 9 1 0 9 1 1 0 10 6 2 0 11 8 1 0 12 11 1 0 12 10 1 0 13 11 2 0 12 14 1 6 M END	75,238,136	-0.960625	-0.194983	2.754634	-6.528011	-0.930629	5.597382	-16,799.206585
3,898,653	C/N=C(\NC)NCCC[C@H](N)C=O	RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.6364 1.4123 -3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 2.1446 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -1.1873 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -0.9889 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -1.8040 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9497 0.9172 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8148 -0.4920 0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8657 0.1272 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 -0.6078 1.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 0.4584 -2.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 0.7265 -0.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -0.9958 -0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2664 1.8800 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 3 4 1 0 4 7 1 0 5 3 1 0 5 12 1 0 6 7 1 0 6 13 2 0 7 9 1 1 8 12 1 0 8 11 1 0 10 8 2 0 11 2 1 0 M END	75,238,164	-1.460211	-0.538428	1.337713	-5.776977	-0.691169	5.085808	-16,595.699976
3,898,656	O=C1CC/C=C/CCCCC(=O)CC1	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2634 1.4660 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 1.9337 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 1.8250 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 0.9614 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 1.3024 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -0.4585 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 0.3401 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -1.5335 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.9262 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -2.7450 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -0.8443 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -1.9095 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -0.9303 1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 -1.5841 -1.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 5 3 1 0 5 7 1 0 6 8 1 0 6 4 1 0 7 11 1 0 9 10 1 0 9 11 1 0 11 13 2 0 12 10 1 0 12 8 1 0 14 12 2 0 M END	75,238,325	-1.334205	-0.35725	0.191734	-6.427329	-0.628583	5.798746	-16,831.538548
3,898,657	CC(C)(O)[C@H](O)CCCC1OCCCO1	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 6.1319 -3.8759 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -4.4355 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.4243 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 1.9794 -5.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 -1.7729 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.3077 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 1.1231 -4.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 2.0248 -4.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -2.4899 0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5040 1.6782 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -3.8845 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -2.6418 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -4.7015 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 1.5945 -3.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 2.4483 -2.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 4 7 1 0 4 8 1 0 5 9 1 0 6 3 1 0 7 14 1 0 8 15 1 0 9 11 1 0 10 6 1 0 11 1 1 0 11 2 1 0 9 12 1 6 13 11 1 0 14 10 1 0 15 10 1 0 M END	75,238,716	1.768402	-3.150057	0.091567	-6.664068	1.512953	8.177021	-19,953.786178
3,898,658	CO[C@H]1CCC[C@@H](C(C)(C)O)O1	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7889 -0.3088 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 1.3233 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 2.1820 4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -2.4509 2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -2.1178 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -1.4880 4.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -0.6321 1.2662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6511 -0.0435 3.5722 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3046 -0.1401 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -0.9792 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.7990 4.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 0.1757 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 9 1 0 3 11 1 0 4 6 1 0 5 4 1 0 7 5 1 0 7 12 1 0 8 6 1 0 8 11 1 1 7 9 1 6 10 9 1 0 12 8 1 0 M END	75,238,717	0.376577	0.683421	-0.98233	-6.721212	1.937451	8.658663	-15,767.780807
3,898,659	COC(=O)C1=C2CCC[C@]3(CO)CC[C@H]1[C@H]23	RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 4.6316 0.5624 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -3.5237 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -3.3836 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.9939 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -2.1960 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 0.2814 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -0.7436 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -2.0995 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -0.1332 2.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4004 -1.0686 2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -1.3378 1.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8576 -0.9178 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -1.0040 0.3564 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9905 0.2762 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -1.7835 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 0.3258 2.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 8 1 0 9 4 1 6 5 2 1 0 5 13 1 0 6 13 1 0 6 4 1 0 7 14 1 0 11 8 1 6 8 10 2 0 10 12 1 0 10 9 1 0 11 9 1 0 12 16 1 0 13 7 1 1 13 11 1 0 15 12 2 0 16 1 1 0 M END	75,238,720	-2.818467	0.324476	-0.902297	-6.38107	-0.81362	5.567449	-19,914.472414

3,898,495

O=C1[C@H]2C=C[C@H](C2)N1c1ccsc1

RDKit 3D 13 15 0 0 1 0 0 0 0 0999 V2000 -0.9614 -0.4805 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -1.1945 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 2.1692 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 2.3658 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -1.0897 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 0.0044 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 0.0819 1.0912 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1574 -1.0817 0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7746 0.8018 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5338 1.1132 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 0.3393 0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 2.3246 0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9762 0.9063 -1.5681 S 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 1 2 0 2 8 1 0 4 3 2 0 6 9 2 0 7 5 1 0 8 11 1 6 8 5 1 0 9 3 1 0 9 11 1 0 10 12 2 0 10 7 1 0 11 10 1 0 13 6 1 0 13 4 1 0 M END

75,232,019

-0.790555

-3.212683

-0.073209

-5.624593

-0.546949

5.077644

-24,887.405972

3,898,496

O=C1[C@H]2C=C[C@H](C2)N1c1cccs1

RDKit 3D 13 15 0 0 1 0 0 0 0 0999 V2000 -0.7468 0.8362 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 0.5343 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -2.6837 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -1.4061 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -0.1744 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -1.4514 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 -2.8425 0.9914 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1993 -0.7186 0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6877 -0.7155 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -2.6470 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -1.3070 0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -3.4668 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -1.5455 -0.0486 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 1 2 1 0 2 9 2 0 7 3 1 6 4 3 2 0 4 8 1 0 5 13 1 0 7 6 1 0 8 11 1 6 8 6 1 0 9 13 1 0 9 11 1 0 10 12 2 0 10 7 1 0 11 10 1 0 M END

75,232,020

3.492801

2.244283

-0.50371

-5.357922

-0.672121

4.685801

-24,887.354434

3,898,497

O=C1[C@H]2C=C[C@H](C2)N1c1cccnc1

RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 -0.5951 1.3061 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 0.1334 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -4.6513 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -4.3487 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 1.2438 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -4.3860 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 -1.0344 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -4.1457 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4648 -3.6133 0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5742 -1.0835 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -2.5996 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.0934 -0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -2.3059 0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 -1.8184 0.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 8 3 1 6 4 9 1 0 5 1 1 0 7 10 2 0 8 6 1 0 9 6 1 0 10 2 1 0 10 13 1 0 11 8 1 0 11 13 1 0 12 5 2 0 12 7 1 0 9 13 1 6 14 11 2 0 M END

75,232,021

0.212506

-2.823389

0.811527

-6.054533

-0.775524

5.279009

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3,898,498

O=C1[C@H]2C=C[C@H](C2)N1c1ccc(Cl)nc1

RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -0.8554 -0.4930 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -1.2697 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 1.9821 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 2.3116 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.0271 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.2231 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 0.1381 0.8637 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0880 -1.1304 0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8678 0.6752 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 1.3204 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 1.1105 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 1.7114 -1.3047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 0.0926 -0.9595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 0.2778 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 2.3255 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 1 2 0 2 8 1 0 4 3 2 0 6 9 2 0 7 5 1 0 8 14 1 6 8 5 1 0 9 3 1 0 9 14 1 0 10 4 1 0 11 15 2 0 11 7 1 0 12 10 1 0 13 10 2 0 13 6 1 0 14 11 1 0 M END

75,232,022

-3.917427

-2.669244

1.405452

-6.187869

-1.012264

5.175605

-29,101.936632

3,898,499

O[C]1[N][C@@H]2C[C@H]1C[C@H]2c1ccc(F)cc1

RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -0.9229 1.1928 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.1380 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 0.0441 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -1.2972 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 2.5385 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 4.1521 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 1.1271 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 4.0353 1.6885 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0428 -1.1856 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 2.3454 -0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7205 3.7474 -0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2344 4.8296 0.7108 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7713 -2.3018 -1.0216 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 4.6815 -0.5067 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3322 5.5383 1.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 2 7 1 0 3 1 1 0 4 2 2 0 8 5 1 6 6 8 1 0 10 7 1 1 9 3 2 0 9 4 1 0 10 5 1 0 11 10 1 0 11 6 1 0 12 15 1 0 12 8 1 0 13 9 1 0 11 14 1 1 14 12 1 0 M RAD 2 12 2 14 2 M END

75,232,079

-0.092059

0.186575

3.769371

-6.364743

-0.31021

6.054533

-18,892.384624

3,898,501

COc1ccc(C[C@@H]2CC[C@@H]([C@H](C)O)N2)cc1

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3466 -1.3074 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7181 2.4731 3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 3.8767 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 2.0804 3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 3.4575 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2510 3.4510 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 1.6384 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 2.3218 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 3.6562 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -0.0519 -0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8206 3.2084 2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 3.1149 0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3405 2.3219 3.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 1.1099 0.7315 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1826 1.6499 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 0.3934 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5046 1.8156 3.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 3 11 2 0 3 6 1 0 4 7 2 0 5 12 1 0 5 8 1 0 6 13 2 0 14 8 1 6 9 11 1 0 10 1 1 1 10 14 1 0 11 4 1 0 12 9 1 1 13 7 1 0 13 17 1 0 15 12 1 0 15 14 1 0 16 10 1 0 M END

75,232,136

2.249056

1.82431

2.007708

-5.820515

-0.165989

5.654526

-20,444.405827

3,898,503

CCC(=O)/C=C/C[C@@H](C)c1ccc(Cl)cc1

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.2856 0.6440 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -1.6560 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 0.2629 7.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -1.0537 4.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -1.6180 3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -1.7783 5.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 -0.6403 4.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -2.9467 4.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 -1.0106 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -3.3388 5.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -1.1656 2.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0546 -1.5936 3.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 -2.3627 5.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -1.2433 6.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 -2.8474 6.9270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -2.0182 7.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 11 2 1 6 3 1 1 0 4 6 2 0 5 4 1 0 6 14 1 0 7 9 2 0 8 10 1 0 9 13 1 0 10 13 2 0 11 5 1 0 11 12 1 0 12 8 2 0 12 7 1 0 13 15 1 0 14 3 1 0 14 16 2 0 M END

75,232,221

0.088659

2.25118

-4.079531

-6.552502

-1.346964

5.205538

-29,364.949393

3,898,504

CCOC(=O)/C=C/C1(C2CC2)CC1

RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7321 2.6875 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 1.1753 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0568 0.3459 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7267 -1.0031 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 -0.4090 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9982 -0.7105 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9279 -2.0979 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 -2.9448 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4769 -0.8390 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 0.2779 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -1.4209 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 0.6045 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 0.5018 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 9 1 0 4 3 1 0 4 9 1 0 5 6 2 0 5 10 1 0 7 8 1 0 7 11 1 0 8 11 1 0 10 12 2 0 11 9 1 0 11 6 1 0 13 2 1 0 13 10 1 0 M END

75,232,232

0.605324

-0.599957

-1.508867

-6.721212

-0.919745

5.801467

-15,760.48867

3,898,505

CO[C@@](O)(C(=O)O)C(F)(F)F

RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 3.3334 -0.1229 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.4115 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 -2.3102 1.0673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5251 -3.0053 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -4.2282 -0.0904 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -2.3119 -1.0807 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -3.1706 -0.9354 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -1.7007 1.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -3.3479 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 -3.0223 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -1.0130 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 4 1 0 3 10 1 1 3 2 1 0 4 5 1 0 6 4 1 0 7 4 1 0 8 2 2 0 11 3 1 0 11 1 1 0 M END

75,232,340

4.185546

-0.194489

0.844657

-7.741639

-0.536064

7.205575

-20,567.38921

3,898,506

CCN1C(=O)N=C(O)[C@H](C(C)C)[C@@H]1N

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.0873 0.9076 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -4.0098 -2.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -3.5167 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 0.4699 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -3.1451 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -3.2215 -0.6167 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4078 -1.8896 0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3057 -3.6398 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -1.4554 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -1.3606 0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -2.8499 -1.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -0.9758 -0.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -4.9637 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -0.7024 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 1 1 0 5 3 1 0 6 5 1 6 6 7 1 0 7 10 1 6 8 6 1 0 9 12 1 0 11 9 1 0 11 8 2 0 12 4 1 0 12 7 1 0 13 8 1 0 14 9 2 0 M END

75,232,405

-5.094329

-0.67232

3.985587

-6.411002

-0.680285

5.730718

-18,174.350648

3,898,507

CC(=O)O[C@]1(CN)C[C@H]2C=CC[C@H]21

RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.1644 1.4187 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 -0.5392 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 -1.5023 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 0.3099 2.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -0.9061 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 1.6066 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 1.0375 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -1.4939 1.0704 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8689 -0.1941 1.7915 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6234 0.4586 0.3908 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2934 2.8177 0.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 0.8748 -1.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 0.8916 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 2 2 0 5 10 1 0 8 5 1 6 6 11 1 0 7 1 1 0 7 13 1 0 8 3 1 0 8 9 1 0 9 4 1 1 10 6 1 6 10 9 1 0 12 7 2 0 13 10 1 0 M END

75,232,613

-0.525958

0.570463

0.667146

-6.07086

0.326537

6.397397

-16,197.687014

3,898,511

NC[C@@]1(CC(=O)O)C[C@H]2CCO[C@@H]21

RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 -0.9783 1.3675 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 2.1896 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 -1.5196 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -1.6893 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -2.2649 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 0.0052 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4751 -3.0535 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 0.0430 0.0155 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5425 -1.4652 -0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6665 -3.6777 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -3.6677 -1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -3.4973 -3.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 1.2632 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 6 3 1 1 6 1 1 0 7 4 1 0 7 11 2 0 8 6 1 0 9 4 1 6 9 5 1 0 9 8 1 0 9 3 1 0 10 5 1 0 12 7 1 0 8 13 1 6 13 2 1 0 M END

75,232,619

0.44589

-0.051592

1.536082

-6.435493

0.628583

7.064076

-17,206.737717

3,898,514

NC[C@@]1(CC(=O)O)C[C@@H]2C=CC3(CC3)[C@@H]21

RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 0.5937 -1.1852 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 -0.8917 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 1.2356 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 0.5535 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 0.8145 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 2.1320 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 3.2391 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.0933 -0.7667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8529 2.1394 -3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 1.0490 0.0869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2163 0.4285 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 1.9158 -1.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7309 3.9911 -2.3352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 1.3208 -3.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 3.1047 -3.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 11 1 0 3 4 1 0 5 12 1 0 8 5 1 6 8 1 1 0 8 10 1 0 9 6 1 0 10 11 1 6 11 3 1 0 11 4 1 0 12 6 1 6 12 7 1 0 12 10 1 0 13 7 1 0 14 9 2 0 15 9 1 0 M END

75,232,665

4.487983

2.257458

4.487565

-6.108956

0.481642

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CC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O

RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.5502 0.7173 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 1.6362 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 1.1957 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -1.3688 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 -0.4353 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -2.5404 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.6249 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -0.7054 -0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6538 -0.3566 -1.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7900 0.3420 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -1.1650 -0.5694 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9384 -2.4601 -2.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 1.4784 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4025 -0.2849 -1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 9 3 1 1 3 2 1 0 7 1 1 0 8 7 1 0 8 4 1 1 9 8 1 0 9 11 1 0 10 13 2 0 10 5 1 0 11 6 1 6 11 5 1 0 11 4 1 0 12 6 1 0 14 10 1 0 M END

75,232,666

-3.820329

-5.673319

-0.977016

-6.21508

0.753755

6.968836

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3,898,516

CCC1=CC[C@@H]2[C@H]1C[C@@]2(CN)OC(C)=O

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 4.7487 -0.2193 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 -6.1470 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 0.3447 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 -0.9632 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 -1.9270 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -2.6438 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -4.3589 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -5.3436 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 -0.6597 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -1.3919 -0.4093 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2023 -2.3316 -1.6507 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1986 -3.5668 -0.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8418 -5.0984 -1.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 -5.4677 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -4.4691 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 1 1 0 4 9 2 0 11 5 1 1 5 4 1 0 8 14 2 0 9 3 1 0 10 9 1 0 10 6 1 1 11 12 1 0 11 10 1 0 12 15 1 0 12 7 1 1 12 6 1 0 13 7 1 0 15 8 1 0 M END

75,232,667

-0.201454

-0.223979

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0.3347

6.274945

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3,898,517

CCC1=CC[C@@H]2[C@H]1C[C@]2(CN)CC(=O)O

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.6097 0.0163 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 0.7110 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 2.8135 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 3.2866 -2.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 0.2423 -2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 2.1177 -4.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 0.5721 -5.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 1.4863 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 0.8134 -2.1097 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0267 1.9746 -3.1392 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2360 3.5212 -5.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 1.3031 -4.0738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8916 1.4866 -6.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 4.4544 -4.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 3.6686 -6.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 2 0 4 3 1 0 9 5 1 6 12 6 1 6 8 2 1 0 9 8 1 0 10 4 1 1 10 9 1 0 11 14 2 0 11 6 1 0 12 7 1 0 12 10 1 0 12 5 1 0 13 7 1 0 15 11 1 0 M END

75,232,668

-3.62456

-5.8354

-0.159327

-6.209638

0.715659

6.925297

-18,337.421455

3,898,518

CCCC1=CC[C@@H]2[C@H]1C[C@@]2(CN)OC(C)=O

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.0637 2.3667 2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0392 -3.7607 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 1.6528 2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.2113 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 0.9386 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -0.0113 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -0.8232 2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 0.3155 2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 -2.4339 3.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 0.5220 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -0.8110 1.4376 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6169 -1.0853 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2909 -0.9021 2.1795 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4325 0.2174 1.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0161 -1.7508 4.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0403 -2.1221 2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 10 2 0 6 5 1 0 12 6 1 6 9 2 1 0 9 15 2 0 10 4 1 0 10 11 1 0 11 7 1 1 12 11 1 0 12 13 1 0 13 8 1 6 13 16 1 0 13 7 1 0 14 8 1 0 16 9 1 0 M END

75,232,669

0.453337

-0.434399

-0.428543

-5.937524

0.337421

6.274945

-19,407.161539

3,898,519

CC(=O)O[C@]1(CN)C[C@H]2C(C3CC3)=CC[C@H]21

RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.2065 0.2271 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 2.3837 -6.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 2.3750 -6.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0338 -0.0026 -4.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 -1.0588 -3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 1.8066 -2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2972 0.5033 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 0.8659 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 2.3388 -5.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 1.1253 -4.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 1.0323 -3.9049 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0063 -0.3145 -3.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0206 0.4990 -1.7782 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5456 -0.8099 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 1.9675 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 0.0417 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 9 1 0 3 9 1 0 4 5 1 0 12 5 1 6 6 13 1 0 7 14 1 0 8 15 2 0 8 1 1 0 9 10 1 0 10 4 2 0 10 11 1 0 11 12 1 0 11 6 1 1 12 13 1 0 13 16 1 0 13 7 1 1 16 8 1 0 M END

75,232,670

-0.277458

-0.642371

0.068056

-5.85589

0.345585

6.201475

-19,373.321223

3,898,520

CCCC1=C[C@@H]2C[C@@](CN)(OC(C)=O)[C@@H]2C1

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.4192 -1.2356 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5487 1.4502 -2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.2908 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 -1.1618 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.1918 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 -0.1352 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7401 -1.4731 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0006 0.8900 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 0.7808 -1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 -1.2203 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -1.9625 -1.9696 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2673 -0.5183 -2.5348 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3910 -0.0066 -1.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5496 2.2106 -0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0545 0.3881 -0.8453 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 0.6721 -2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 1 1 0 3 4 1 0 6 10 1 0 9 15 2 0 10 5 2 0 10 4 1 0 11 7 1 1 11 5 1 0 12 6 1 1 12 11 1 0 12 13 1 0 13 16 1 0 13 7 1 0 13 8 1 1 14 8 1 0 16 9 1 0 M END

75,232,713

-0.444353

0.789541

-0.737861

-5.934803

0.351027

6.28583

-19,407.197344

3,898,522

CC1(C)[C@@]2(C)CC[C@]1(N)COC2

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 1.6826 0.9753 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 1.1081 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 2.2026 1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -0.2328 2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -1.4245 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 0.2938 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -1.5641 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.4743 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 0.7490 1.5574 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0122 -1.0936 0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7780 -1.7107 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -1.1013 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 5 4 1 0 6 9 1 0 7 12 1 0 7 10 1 0 8 1 1 0 8 9 1 0 9 3 1 1 9 4 1 0 10 11 1 6 10 8 1 0 10 5 1 0 12 6 1 0 M END

75,232,947

-0.400237

0.133419

-0.576776

-6.084466

1.858538

7.943003

-14,216.943833

3,898,523

CN1C(=O)[C@]2(C)CC[C@](N)(C1=O)C2(C)C

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8821 -0.4891 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 0.9496 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.9335 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -2.7570 -3.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 0.5592 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -0.5882 -2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -0.4185 -2.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -2.2720 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -0.0468 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 0.5549 -2.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0033 -1.2351 -1.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7609 -1.8524 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -1.7804 -2.8963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -0.0538 -3.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -3.4737 -1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 4 13 1 0 5 6 1 0 5 10 1 0 6 11 1 0 7 13 1 0 7 10 1 0 8 15 2 0 8 11 1 0 9 1 1 0 9 2 1 0 10 3 1 1 10 9 1 0 11 9 1 0 11 12 1 1 13 8 1 0 14 7 2 0 M END

75,232,948

0.971818

0.856117

0.594255

-6.745702

-0.585045

6.160658

-18,775.690957

3,898,525

COC(=O)[C@@]12O[C@@H]1CCCC2=O

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 5.0455 0.9273 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 1.5472 -5.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 2.2804 -5.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 0.0548 -5.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 2.2103 -4.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.2367 -3.9960 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1368 0.6757 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 0.8080 -3.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7354 3.1795 -3.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 0.3138 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 0.9947 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 -0.1823 -4.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 1 0 3 5 1 0 6 4 1 6 5 8 1 0 5 9 2 0 6 8 1 0 7 11 1 0 7 10 2 0 8 7 1 1 11 1 1 0 12 6 1 0 12 8 1 0 M END

75,233,182

-0.836634

-1.064618

-1.636915

-6.805567

-1.034033

5.771535

-16,645.967225

3,898,528

N#C[C@@H]1C=CC(=O)c2c1[nH]c1ccccc1c2=O

RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 -3.8044 -0.6387 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 0.7590 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -1.4164 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.3714 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 0.4831 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.8492 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.4069 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 1.2811 -0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3863 -0.8226 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 0.5762 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -1.6640 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 -0.9358 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 0.4391 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -1.6749 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 3.3103 -1.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 1.1611 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -2.8729 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -2.8947 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 10 1 0 4 2 2 0 5 6 2 0 5 8 1 0 6 11 1 0 8 7 1 6 9 14 1 0 9 3 1 0 10 9 2 0 11 12 1 0 11 17 2 0 12 14 1 0 13 8 1 0 13 12 2 0 14 18 2 0 15 7 3 0 16 13 1 0 16 10 1 0 M END

75,233,198

-1.124191

5.599374

1.583636

-6.149773

-2.049017

4.100756

-21,720.945653

3,898,529

C[C@@H](CO)[C@H](O)c1ccc(C#N)cc1

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.4342 0.2294 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 2.0683 -4.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 2.0749 -4.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 1.3806 -3.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 1.3830 -3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 3.1381 -6.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 2.3673 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 1.1064 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2039 2.4265 -5.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 1.0369 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 0.2794 -1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5273 3.7175 -7.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 2.0763 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 -0.1967 -0.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 1 0 4 10 1 0 5 10 2 0 6 9 1 0 7 13 1 0 8 7 1 0 8 1 1 1 9 2 1 0 9 3 2 0 10 11 1 0 11 14 1 1 11 8 1 0 12 6 3 0 M END

75,233,243

-2.626437

-1.060183

5.920816

-6.919855

-1.278935

5.64092

-17,202.202884

3,898,531

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

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.3789 0.4316 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -2.0253 -1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 0.0875 -3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 -2.2605 -3.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 2.6151 -3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 0.9316 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -0.9343 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 1.6299 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 -0.6036 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 0.3936 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 1.0922 -0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4746 -0.3785 -1.4318 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0305 2.1026 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -0.8633 -2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 1.7065 -2.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 3.1989 -2.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 3 14 1 0 4 14 1 0 5 15 1 0 6 1 2 0 7 2 2 0 8 6 1 0 9 12 1 0 10 9 2 0 11 8 1 6 12 11 1 0 13 11 1 0 14 7 1 0 12 14 1 6 15 10 1 0 15 13 1 0 16 13 2 0 M END

75,233,251

2.254268

-1.953666

-0.121363

-5.793304

-0.182316

5.610988

-18,396.349921

3,898,532

CN1C=C[C@H]2[C@@H](C[CH][CH]C2(C)C)C1=O

RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 5.4608 -4.6992 -3.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -3.3360 -4.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -3.3979 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -5.7621 -4.2769 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1887 -5.9925 -2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -3.1377 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -5.8426 -4.1138 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7696 -2.8087 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -4.6930 -2.2194 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2508 -4.4376 -2.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1861 -4.6382 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -4.5510 -3.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -3.6129 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -5.3953 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 4 7 1 0 4 5 1 0 9 5 1 1 6 8 2 0 7 12 1 0 8 13 1 0 9 11 1 0 10 9 1 0 10 6 1 0 11 14 2 0 11 13 1 0 12 1 1 0 10 12 1 6 13 3 1 0 M RAD 2 4 2 7 2 M END

75,233,252

1.906893

2.942814

0.827029

-5.480373

-0.851716

4.628657

-16,255.772839

3,898,533

C[C@@H](CO)[C@H](O)c1ccccc1[N+](=O)[O-]

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.8983 -1.4708 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -3.6138 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 -4.8452 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.4407 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -4.8831 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 0.8028 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -0.5182 -0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3302 -2.4420 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -3.6968 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -1.0877 0.9871 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2759 -3.8542 0.8717 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 1.8342 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 -0.2123 2.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -4.8431 1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 -3.0044 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 3 2 2 0 4 2 1 0 5 3 1 0 6 7 1 0 6 12 1 0 7 10 1 0 8 4 2 0 9 8 1 0 9 5 2 0 10 8 1 0 10 13 1 1 11 9 1 0 11 14 1 0 15 11 2 0 M CHG 2 11 1 14 -1 M END

75,233,296

4.479179

1.108533

-1.656489

-6.846384

-2.302083

4.544301

-20,256.713784

3,898,534

C[C@@H](CO)[C@H](O)c1cccnc1

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.0418 -0.3395 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 -5.1894 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -3.8479 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 -6.0360 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -4.3359 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -2.2443 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -1.7796 -0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7158 -3.3957 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -1.9373 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9130 -5.6245 1.3449 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 -1.4827 -2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -1.1129 0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 4 2 0 3 2 1 0 5 10 2 0 6 7 1 0 7 9 1 0 8 3 2 0 8 5 1 0 9 8 1 0 10 4 1 0 11 6 1 0 9 12 1 6 M END

75,233,297

-0.445816

1.634619

-2.390198

-6.710328

-0.470757

6.239571

-15,128.492185

3,898,535

C[C@@H](CO)[C@H](O)c1ccccc1Cl

RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6545 0.5619 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 4.5914 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 4.9326 -2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 3.2517 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 3.9304 -2.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -1.1075 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 0.3560 0.2377 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6164 2.2177 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 2.5919 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 0.7758 -1.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9309 1.3762 -3.4972 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -1.5282 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 0.5955 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 4 2 0 3 2 1 0 5 9 1 0 5 3 2 0 6 12 1 0 7 6 1 0 8 10 1 0 8 4 1 0 9 8 2 0 10 13 1 1 10 7 1 0 11 9 1 0 M END

75,233,298

1.627463

2.78795

-0.295679

-6.748423

-0.541507

6.206917

-27,198.168995

3,898,537

C=C[C@H](CCC)S/C(O)=N\c1ccccc1

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.5411 -0.4754 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -0.0119 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.2483 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 0.8530 -2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 8.4409 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 7.7492 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 8.0016 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 1.2319 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 6.6243 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 6.8824 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 6.1744 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 1.4746 -0.8645 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1770 3.8900 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 5.0850 1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 2.9108 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 3.3037 -1.0141 S 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 1 1 0 4 12 1 0 5 7 2 0 6 5 1 0 6 9 2 0 7 10 1 0 8 3 1 0 9 11 1 0 11 10 2 0 11 14 1 0 12 8 1 6 13 14 2 0 13 15 1 0 16 12 1 0 16 13 1 0 M END

75,233,308

-0.512541

-2.049273

0.153659

-5.801467

-0.155105

5.646362

-28,129.977456

3,898,538

C[C@@H]1O[C@@H](CO)[C@H]2OC3(CCCC3)O[C@@H]21

RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.3780 0.3732 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -3.7853 2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -3.6400 3.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -3.8753 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -3.0971 3.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 -1.2047 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 0.2909 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2956 -1.2946 -0.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3690 -0.8842 1.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0284 -1.9818 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6610 -2.8883 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -0.3033 0.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 0.0596 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -1.5365 1.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -3.0637 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 3 1 0 4 11 1 0 4 2 1 0 5 3 1 0 7 9 1 0 8 10 1 0 8 6 1 1 9 14 1 6 10 9 1 0 10 15 1 1 11 5 1 0 12 6 1 0 13 8 1 0 13 7 1 0 14 11 1 0 15 11 1 0 M END

75,233,322

-2.652888

-0.322444

0.574591

-6.838221

1.708875

8.547096

-19,887.27182

3,898,539

C[C@@H](CO)[C@H](O)c1ccc(Cl)cc1

RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.7403 -0.1981 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 3.5179 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 2.3551 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 4.6242 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 3.4518 3.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -1.2826 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 -0.1778 0.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4034 2.3679 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 4.5806 2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 1.1970 -0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6198 5.9671 3.5577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -2.5881 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 1.1855 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 2 4 1 0 3 5 2 0 4 9 2 0 6 12 1 0 6 7 1 0 7 1 1 6 8 3 1 0 9 5 1 0 9 11 1 0 10 7 1 0 10 8 1 0 10 13 1 1 M END

75,233,365

0.904947

-0.301624

1.114217

-6.767471

-0.64491

6.122562

-27,198.134577

3,898,540

C[C@@H](CO)[C@H](O)c1ccc(Cl)cc1Cl

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.2274 -0.5343 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 2.1443 6.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 1.6585 4.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 2.9262 5.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.2346 3.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 -0.1065 2.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6553 2.7720 6.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 1.7687 3.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 2.4244 4.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 1.2060 2.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5224 3.3941 8.1487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 2.6795 3.2617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 -1.5538 2.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 1.0432 2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 7 2 0 3 2 1 0 4 7 1 0 6 10 1 0 6 5 1 0 7 11 1 0 8 9 1 0 8 3 2 0 9 4 2 0 10 8 1 0 12 9 1 0 13 5 1 0 10 14 1 1 M END

75,233,366

-0.025803

-3.494913

0.777913

-6.66951

-0.617698

6.051812

-39,704.525204

3,898,541

CCC/C=C/CS/C(O)=N\CCCC

RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 0.3410 4.1457 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 8.0937 2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 4.0101 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 6.9927 3.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 2.6170 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3304 5.6068 3.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 2.4620 1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 2.1949 2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9315 4.9842 3.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 2.0376 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9528 2.9626 2.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0032 3.6425 2.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0286 1.7130 1.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 3.4759 2.6459 S 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 5 1 0 3 1 1 0 6 4 1 0 7 5 1 0 7 8 2 0 9 6 1 0 10 8 1 0 10 14 1 0 11 12 2 0 11 14 1 0 12 9 1 0 13 11 1 0 M END

75,233,386

-1.360667

-0.72716

-0.403964

-6.234128

0.062586

6.296715

-26,121.942246

3,898,542

CCC/C=C/CS/C(O)=N\c1ccccc1

RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.9244 3.6641 3.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 2.7062 3.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 2.2117 2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 1.3040 2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -6.1364 6.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -6.7759 5.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -4.9403 7.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.0321 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4694 -6.2258 4.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8689 -4.3786 6.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 -0.8551 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 -5.0112 4.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -3.3621 3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -4.5116 4.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9563 -2.9521 2.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -2.1547 3.7495 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 7 2 0 6 5 1 0 8 11 1 0 8 4 2 0 9 12 1 0 9 6 2 0 10 7 1 0 11 16 1 0 12 10 2 0 13 16 1 0 13 14 2 0 14 12 1 0 15 13 1 0 M END

75,233,387

0.0714

1.912576

-1.123246

-5.757929

-0.163268

5.594661

-28,130.154035

3,898,543

CCC[C@@H]1NN(COCCO)C(=O)N=C1O

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.4409 -4.4525 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -4.1236 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 -2.8665 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 2.6021 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 1.9254 -1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 -0.1875 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.4477 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3136 -3.4815 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 -2.4424 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 -3.4537 -0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 -1.1729 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 -1.3730 -1.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4439 1.8384 -0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -4.4888 1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 -2.5191 -1.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9637 0.6772 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 7 3 1 6 4 13 1 0 5 16 1 0 5 4 1 0 6 12 1 0 6 16 1 0 7 8 1 0 8 14 1 0 9 10 1 0 10 8 2 0 11 7 1 0 12 9 1 0 12 11 1 0 15 9 2 0 M END

75,233,391

-7.774075

0.904504

1.415357

-6.459983

-1.055802

5.404181

-22,266.664832

3,898,544

COc1ccc(OC/C=C/C=O)cc1

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.7330 -1.6495 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7101 4.5905 4.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 5.1043 4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 0.0936 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 1.7753 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 0.9963 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 2.6784 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 5.3923 5.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 4.4054 3.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 0.4802 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 2.2892 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 5.0007 6.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -0.3228 -0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 3.0948 2.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 8 1 0 3 2 2 0 4 6 2 0 5 7 1 0 6 11 1 0 7 11 2 0 8 12 2 0 9 3 1 0 10 5 2 0 10 4 1 0 11 14 1 0 13 10 1 0 14 9 1 0 M END

75,233,394

-2.729502

-0.322353

-2.747398

-5.575613

-1.570097

4.005516

-17,742.102461

3,898,546

CC(=O)C(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccco1

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 5.9377 -1.8678 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 -1.8771 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -5.1456 4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -4.1239 3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -5.7918 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -4.3458 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -2.0462 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -1.7848 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -3.4797 1.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5289 -4.2239 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -2.8104 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -5.4680 -0.5738 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -1.6143 -1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 -0.9667 1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -6.6162 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -5.1497 -1.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -5.2431 2.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 4 3 1 0 5 3 2 0 9 6 1 6 7 11 1 0 8 2 1 0 8 14 2 0 9 10 1 0 10 4 2 0 11 9 1 0 11 8 1 0 12 15 1 0 12 6 1 0 13 7 2 0 16 12 2 0 17 10 1 0 17 5 1 0 M CHG 2 12 1 15 -1 M END

75,233,542

2.322638

0.22112

1.562546

-6.362022

-1.91296

4.449061

-23,340.363209

3,898,552

C[C@@]1(CO)c2ccccc2N[C@H]1c1ccccc1

RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 0.9029 0.4740 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 -2.5467 3.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -1.3837 3.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -3.2148 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 3.5710 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 3.0512 2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.8919 2.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -2.7206 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 2.7080 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 1.6777 2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -0.0607 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.5514 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 1.3415 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 0.8292 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 -1.0368 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3846 0.1974 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7256 -0.5568 1.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.4360 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 2 3 2 0 4 2 1 0 5 6 2 0 6 10 1 0 7 3 1 0 8 12 1 0 8 4 2 0 9 13 2 0 9 5 1 0 11 18 1 0 12 7 2 0 13 14 1 0 14 17 1 0 14 10 2 0 15 12 1 1 15 17 1 0 16 11 1 0 16 13 1 0 16 15 1 0 M END

75,233,655

-1.5635

0.099636

1.384908

-5.202817

-0.244902

4.957914

-20,405.930718

3,898,553

COC(=O)[C@@H]([C@H](C)C(=O)OC)[C@@H](C)O

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 3.4849 -0.9966 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 3.1055 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 0.1326 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 2.9241 -2.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -0.1366 -0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7764 1.6201 -0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2594 1.3832 -0.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3710 -0.2905 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 1.9811 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 0.8985 1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -0.7536 -1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4357 2.0235 -2.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 0.1699 0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 2.4401 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 4 14 1 0 5 8 1 0 6 2 1 1 6 10 1 0 7 5 1 0 7 6 1 0 8 13 1 0 9 14 1 0 7 9 1 6 11 8 2 0 12 9 2 0 13 3 1 0 M END

75,233,731

-1.728931

2.263847

2.306096

-7.26544

0.002721

7.268161

-19,829.578457

3,898,554

CCO/C=C/c1cncc(Cl)n1

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9368 -0.6561 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -0.5739 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -2.1946 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -1.4165 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4578 -3.0278 -2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3885 -2.2562 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -2.1978 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6154 -1.4325 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4339 -0.3853 0.3394 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7894 -3.0564 -2.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3030 -1.3899 -0.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -1.4249 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 1 0 3 4 2 0 5 10 2 0 5 7 1 0 6 8 2 0 7 11 2 0 8 9 1 0 10 6 1 0 11 8 1 0 12 4 1 0 12 2 1 0 M END

75,233,734

-3.539472

0.607349

0.490636

-5.953851

-1.635404

4.318447

-25,991.351941

3,898,555

C=CCCC(=O)C1=C(C)CC[C@H]1C(=C)C

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.3849 -2.1381 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 1.2115 -5.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2297 3.4755 -5.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 5.4190 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -1.4359 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 0.0628 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 0.8516 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 5.0929 -3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 3.8577 -4.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 2.3943 -4.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 4.5302 -2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.7061 -3.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5034 2.3630 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 3.2232 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 2.8288 -0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 2 10 2 0 3 10 1 0 5 6 1 0 7 13 1 0 7 6 1 0 8 11 1 0 9 12 1 0 9 8 1 0 12 10 1 6 11 4 1 0 12 14 1 0 13 15 2 0 14 11 2 0 14 13 1 0 M END

75,233,736

-1.588106

0.927352

-1.73753

-6.391954

-1.183695

5.208259

-16,890.342257

3,898,556

C=CCCC(=O)[C@@]12O[C@]1(C)CC[C@H]2C(=C)C

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.4409 2.0504 4.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 -3.7721 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2782 -4.1890 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 -4.6369 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 1.2226 3.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 0.2299 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -1.2163 2.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 -5.7854 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 -6.0869 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7903 -4.0435 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 -4.2678 2.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2743 -2.2336 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -4.7708 1.7664 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5242 -3.6916 1.9643 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6507 -1.9137 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 -4.1506 3.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 5 1 2 0 6 7 1 0 6 5 1 0 9 13 1 0 9 8 1 0 10 3 1 0 11 10 1 6 11 8 1 0 12 7 1 0 13 4 1 6 13 14 1 0 13 16 1 0 14 12 1 6 14 11 1 0 14 16 1 0 15 12 2 0 M END

75,233,737

1.858377

-1.341673

0.286848

-6.470867

-0.702054

5.768814

-18,936.603879

3,898,557

C[C]1[CH]CCC(=O)[C@@]23O[C@]2(C)CC[C@@H]13

RDKit 3D 14 16 0 0 1 0 0 0 0 0999 V2000 3.2991 -0.6818 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -1.9569 -3.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 1.8344 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 1.6941 0.5135 C 0 0 0 0 0 3 0 0 0 0 0 0 4.9240 1.4950 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -0.9974 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 -1.4556 -2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 0.4856 0.6166 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7783 0.2163 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2827 0.1361 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.0364 -2.6533 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7498 -0.0413 -1.7475 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9978 -0.8403 -1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.3832 -2.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 8 1 0 5 3 1 0 9 6 1 1 7 6 1 0 8 1 1 0 9 8 1 0 10 5 1 0 11 2 1 6 11 7 1 0 11 12 1 0 12 14 1 6 12 10 1 0 12 9 1 0 13 10 2 0 14 11 1 0 M RAD 2 4 2 8 2 M END

75,233,738

-0.831709

-0.020972

1.181431

-5.929361

-1.07485

4.854511

-16,796.439456

3,898,558

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

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.4332 0.1637 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -2.8539 4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -0.6134 3.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.8242 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 0.0778 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -2.5197 2.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3894 -1.1533 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -1.1495 2.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2775 -1.0311 2.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -2.1214 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -2.4031 2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -0.2682 2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 4 9 1 0 5 7 1 0 6 2 1 1 8 7 1 6 8 12 1 0 8 6 1 0 9 11 1 0 9 3 1 0 10 7 2 0 11 6 1 0 12 9 1 0 M END

75,233,742

-0.474695

1.823704

0.392224

-6.470867

-1.757855

4.713012

-15,701.752234

3,898,559

C/C(=C\F)c1ccc(Cl)cc1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.2830 -1.2642 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 1.3091 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 2.4806 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 2.5207 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 3.7000 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -0.1114 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -0.0379 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 1.2600 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 3.7116 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 5.2459 -0.2719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -1.2583 -0.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 4 2 1 0 4 9 2 0 5 3 2 0 6 11 1 0 6 7 2 0 7 1 1 0 8 7 1 0 8 3 1 0 9 5 1 0 10 9 1 0 M END

75,233,808

-0.186237

-0.896445

0.121305

-6.125283

-0.873485

5.251797

-24,702.268758

3,898,561

CCCC/C=C(\C)C[C@](C)(O)c1ccccc1

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.8885 1.2571 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -0.2250 3.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0211 2.8696 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 0.6796 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 1.4011 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 4.0069 7.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2903 0.8254 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2707 2.6783 7.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1653 4.7284 6.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 1.5890 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8032 2.0732 5.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6993 4.1240 5.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 2.1116 3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 1.1651 2.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0114 2.7881 4.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4860 2.1331 3.7181 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9926 0.7896 3.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 5 1 0 5 7 1 0 7 10 1 0 8 6 2 0 9 6 1 0 10 14 2 0 11 8 1 0 12 9 2 0 14 2 1 0 14 13 1 0 15 12 1 0 15 11 2 0 16 3 1 6 16 13 1 0 16 15 1 0 17 16 1 0 M END

75,233,844

-1.062638

0.137332

-1.367861

-6.149773

0.130615

6.280388

-19,030.795538

3,898,562

CC/N=C(/O)CC[C@H]1N=C(O)N=C1O

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.5286 1.2593 -3.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 0.1094 -3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 1.3001 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 -0.0414 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 1.3337 1.2503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7284 -0.5190 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 2.4468 2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 0.6221 3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -0.4665 -2.0817 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 0.1477 2.0717 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 2.0083 3.3354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -1.0747 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 3.7474 1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5311 -0.1205 4.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 5 3 1 6 4 3 1 0 5 10 1 0 5 7 1 0 6 4 1 0 6 12 1 0 7 11 2 0 8 11 1 0 8 14 1 0 9 6 2 0 10 8 2 0 13 7 1 0 M END

75,233,995

2.161882

1.571436

-1.634463

-6.402839

-1.153763

5.249076

-19,118.040409

3,898,563

C[C@H](CO)CCCC1(O)CC1

RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.1395 0.7008 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 2.2753 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 1.7407 2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 3.5067 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 3.5008 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 4.8726 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -0.1536 3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 0.4618 2.4355 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4385 4.0884 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -0.5262 4.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 4.4970 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 4 1 0 2 3 1 0 5 9 1 0 5 6 1 0 7 10 1 0 8 3 1 0 8 7 1 0 9 6 1 0 9 4 1 0 11 9 1 0 M END

75,234,116

-1.28899

0.462309

1.862226

-6.677674

2.051738

8.729412

-13,719.827839

3,898,566

O=C1CCC[C@H]2O[C@@]12CO

RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 -1.5415 0.5656 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.7363 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -0.7288 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -0.3292 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 1.3503 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 -0.9598 -0.6722 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3197 0.0525 -0.2937 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9418 -0.4167 1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.9967 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -0.1523 -1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 1 1 0 4 8 1 0 5 9 2 0 6 3 1 1 6 7 1 0 7 4 1 6 7 5 1 0 10 6 1 0 10 7 1 0 M END

75,234,182

-3.021864

-0.596925

-0.876367

-6.816452

-1.134715

5.681737

-13,561.849374

3,898,567

C#Cc1ccccc1[C@H]1CCCC[C@H]1O

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 5.8104 2.4494 3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 1.7600 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 -1.2313 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 -1.0090 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 3.8258 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 5.0650 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 -0.2974 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 0.1393 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 2.6366 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 4.7559 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2722 0.8704 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 1.1036 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 2.3259 0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1231 3.5797 -0.5240 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2818 3.9644 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 3 7 2 0 4 8 2 0 4 3 1 0 5 9 1 0 6 5 1 0 7 11 1 0 8 12 1 0 10 14 1 0 10 6 1 0 11 2 1 0 12 11 2 0 13 12 1 1 13 9 1 0 14 13 1 0 14 15 1 1 M END

75,234,183

-1.266922

-1.099541

0.461051

-6.318484

-0.876207

5.442277

-16,824.227917

3,898,570

COC1=CC=C(C)C2=Nc3ccccc3C(=O)[C@@H]12

RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 8.7168 -1.3632 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 1.3080 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -5.8608 -4.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8026 -5.9298 -3.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 -4.7839 -3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2455 -4.9388 -2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 0.1091 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 0.5199 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -0.9708 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -3.7518 -3.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 -3.8289 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 -0.1653 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1028 -1.3758 -2.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2170 -1.8150 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -2.5981 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8737 -2.9248 -1.4421 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -2.5858 -2.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.1729 -2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 3 4 1 0 4 6 2 0 5 10 1 0 6 11 1 0 8 7 1 0 9 7 2 0 9 1 1 0 10 15 1 0 10 11 2 0 11 16 1 0 12 8 2 0 13 12 1 1 13 14 1 0 14 9 1 0 15 13 1 0 16 14 2 0 17 15 2 0 18 2 1 0 18 12 1 0 M END

75,234,196

0.253743

2.467221

-0.072768

-5.284451

-1.942893

3.341558

-21,349.915755

3,898,572

CCOC(=O)N1CCC2=CC(=O)N=N[C@@H]2CC1

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.6779 -1.8197 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -2.3052 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 2.8576 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.8298 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 1.6315 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 0.4635 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 4.8885 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 3.5562 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 2.7462 1.9675 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9543 5.5401 2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -0.3496 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 3.4990 3.2409 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 4.7350 3.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 0.5400 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 6.7123 2.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 -0.2544 -1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -1.3443 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 17 1 0 3 8 1 0 5 3 1 0 5 14 1 0 6 4 1 0 7 10 1 0 8 7 2 0 8 9 1 0 9 4 1 1 9 12 1 0 10 15 2 0 10 13 1 0 11 14 1 0 11 17 1 0 12 13 2 0 14 6 1 0 16 11 2 0 M END

75,234,232

0.762059

-4.789836

-2.169547

-6.065418

-2.470794

3.594624

-22,261.114437

3,898,574

Cn1ccnc1C(=O)C[C@@H](O)C(C)(C)C

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.3419 -0.7959 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 -3.2742 -2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -1.7496 -2.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 -3.9620 4.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 -6.7808 2.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 -6.2607 3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -3.2194 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 -3.3283 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -2.0674 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2859 -4.6630 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -1.9841 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 -5.7884 1.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3259 -4.9138 3.8585 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 -2.3450 2.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -0.8215 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 11 1 0 3 11 1 0 5 6 2 0 7 8 1 0 8 10 1 0 8 14 2 0 9 15 1 6 9 7 1 0 10 13 1 0 11 9 1 0 12 10 2 0 12 5 1 0 13 6 1 0 13 4 1 0 M END

75,234,234

0.293872

-2.961381

3.905478

-6.680395

-1.662616

5.017779

-18,774.889229

3,898,576

CCCCC/C=C/C(=O)c1nccn1C

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.6849 -4.6247 3.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3711 1.8273 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -4.1788 3.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.6570 3.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 -2.2048 3.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 -0.6728 3.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2915 -0.2350 3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1242 0.4563 3.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9614 2.6466 6.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0065 2.6940 5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4797 0.8282 3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2991 1.5969 4.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9111 1.9673 5.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5835 2.0251 4.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9198 0.5271 2.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 3 4 1 0 3 1 1 0 5 6 1 0 5 4 1 0 7 6 1 0 7 8 2 0 10 9 2 0 11 8 1 0 11 12 1 0 12 13 2 0 13 9 1 0 14 12 1 0 14 10 1 0 15 11 2 0 M END

75,234,236

1.434018

0.455265

0.040685

-6.307599

-1.616356

4.691243

-17,764.687381

3,898,577

CSC1=NC(=O)[C@@H](CC(C)C)C(O)=N1

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.4029 0.7641 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -1.0612 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2682 2.8984 -2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -0.2098 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 0.1460 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -0.8064 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3374 -1.1845 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 0.1881 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.6009 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.5142 -2.9993 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 0.9675 -1.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -2.2772 -2.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 0.3080 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.5357 -3.5060 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 6 4 1 6 4 5 1 0 5 2 1 0 6 8 1 0 7 6 1 0 8 13 2 0 9 11 2 0 10 9 1 0 10 7 2 0 11 8 1 0 12 7 1 0 14 3 1 0 14 9 1 0 M END

75,235,049

-2.726222

-0.971787

-0.197015

-6.729376

-2.038133

4.691243

-27,470.632012

3,898,581

C/C=C1/C(=O)N(C)Cc2cc(F)ccc21

RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 0.7997 -0.0160 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -1.8501 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -0.2222 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 0.2772 4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 0.3285 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -1.3431 4.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -2.0975 3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -1.2851 3.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.5722 5.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -0.4518 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.4702 2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 -0.7432 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -0.6298 6.4527 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.4279 2.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -0.3929 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 14 1 0 3 10 2 0 4 9 2 0 5 4 1 0 6 9 1 0 7 8 1 0 8 6 2 0 9 13 1 0 10 11 1 0 11 5 2 0 11 8 1 0 12 10 1 0 12 14 1 0 14 7 1 0 15 12 2 0 M END

75,235,527

-1.115605

-1.362113

1.227791

-6.040927

-1.088455

4.952472

-18,893.449249

3,898,582

CC(C)(C)[S@H]([O])N1C[C@@]1(C)c1ccccc1

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.7702 -0.5685 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 0.5127 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 0.0930 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -4.1263 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -3.5736 -6.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -3.1460 -5.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -4.0753 -5.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -3.2240 -3.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -4.1499 -4.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -4.3700 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -3.7294 -3.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -0.4043 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -3.8323 -1.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7108 -2.9316 -1.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -2.5382 0.9396 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2458 -2.0561 0.3685 S 0 0 1 0 0 0 0 0 0 0 0 0 1 12 1 0 3 12 1 0 5 7 2 0 5 6 1 0 6 8 2 0 7 9 1 0 8 11 1 0 9 11 2 0 12 16 1 0 12 2 1 0 13 11 1 0 13 4 1 6 13 14 1 0 13 10 1 0 14 10 1 0 16 14 1 0 16 15 1 6 M RAD 1 15 2 M END

75,235,538

-0.993833

0.58123

-2.217624

-6.013716

-0.299325

5.714391

-28,161.442774

3,898,583

CC[C@]1(C)CN1[S@H]([O])C(C)(C)C

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7756 -0.1047 1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 1.0376 -2.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 -1.1493 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -0.9517 -4.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -1.5860 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 0.3278 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -1.5571 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3158 -0.4897 -2.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -0.8312 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3157 -0.5332 -0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -2.6117 -2.6378 O 0 0 0 0 0 1 0 0 0 0 0 0 3.5364 -1.1000 -2.5976 S 0 0 2 0 0 0 0 0 0 0 0 0 4 8 1 0 6 1 1 0 8 2 1 0 8 3 1 0 9 5 1 6 9 7 1 0 9 6 1 0 10 9 1 0 10 7 1 0 12 11 1 1 12 8 1 0 12 10 1 0 M RAD 1 11 2 M END

75,235,541

0.238699

1.965324

1.295798

-5.989226

0.868043

6.857269

-24,013.975258

3,898,585

C=CC[C@]1(C)CN1[S@H]([O])C(C)(C)C

RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.1124 2.0825 3.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 0.9955 -2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.3196 -3.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 1.9459 -3.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -0.5353 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 2.0300 3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 2.0162 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 0.7867 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 0.6873 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 0.7792 1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4462 1.0454 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 -1.4198 -1.0636 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3823 -0.2153 -1.5027 S 0 0 2 0 0 0 0 0 0 0 0 0 3 9 1 0 4 9 1 0 6 1 2 0 7 6 1 0 8 10 1 0 9 2 1 0 10 5 1 6 10 7 1 0 11 8 1 0 11 10 1 0 13 9 1 0 13 12 1 1 13 11 1 0 M RAD 1 12 2 M END

75,235,569

-0.130334

2.225694

-0.014091

-6.049091

0.386402

6.435493

-25,050.107711

3,898,586

O[C@@H]1[C@H](O)[C@H](O)CN2CC[C@H]12

RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 -2.2405 -0.1792 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 1.0328 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.0353 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -0.4215 -0.8542 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8389 0.1847 0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0703 -1.5681 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4645 -1.3336 0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4468 0.9175 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.3631 0.7638 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -1.6296 1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -2.0063 1.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 1 1 1 4 8 1 0 4 6 1 0 5 3 1 0 5 9 1 1 6 7 1 0 6 10 1 1 7 5 1 0 7 11 1 1 8 2 1 0 8 3 1 0 M END

75,235,571

-4.025382

-2.605411

-0.24447

-5.605545

0.870764

6.47631

-15,100.137491

3,898,587

C=COC(=O)[C@H]1C(=O)C[C@H]2[C@@H]([C@@H](C)O)C(=O)N12

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 4.5861 0.9395 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -4.3414 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7128 1.0364 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -1.9194 2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 -3.6969 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1436 -2.8715 2.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7719 -0.5932 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 -3.6186 0.7109 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1138 -0.5906 1.9675 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1186 -2.5181 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 0.4322 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2010 -1.9707 1.5237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 -4.4441 0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 0.3117 3.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -2.1721 -0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8393 1.3150 0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 0.2285 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 5 2 1 6 3 17 1 0 4 7 1 0 5 8 1 0 5 13 1 0 6 4 1 6 7 14 2 0 8 6 1 0 9 7 1 0 8 10 1 6 10 12 1 0 9 11 1 6 12 9 1 0 12 6 1 0 15 10 2 0 16 11 2 0 17 11 1 0 M END

75,235,617

-3.284611

-2.995229

-0.631031

-6.976999

-1.368733

5.608266

-23,342.26796

3,898,589

C1=CC[C@H](COCc2ccccc2)OC1

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.8267 -0.4307 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 0.7465 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.5521 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 -4.4985 -2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -4.9266 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 0.7987 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -1.4956 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -3.2762 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -4.1936 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -0.2355 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4524 -1.5269 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -0.3183 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -2.9152 -0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0572 -1.4916 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -2.9106 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 6 2 0 2 1 1 0 3 7 1 0 4 8 1 0 4 5 2 0 5 9 1 0 6 12 1 0 8 13 1 0 9 15 1 0 12 10 1 0 12 7 2 0 13 15 1 0 13 11 1 6 14 11 1 0 14 10 1 0 M END

75,235,674

-0.028468

-0.190232

-0.026023

-6.484473

0.029933

6.514406

-17,834.922051

3,898,592

C=C[C@@H](C)C[C@H](O)[C@H]1O[C@@H]1c1ccccc1

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 6.5594 1.8930 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0785 1.3293 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 1.3681 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -8.0229 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -7.4881 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -7.3785 3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -6.3116 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 -6.2050 3.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.8496 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 0.6046 0.7221 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8702 -5.6572 1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 -1.7839 1.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6393 -4.3817 1.9866 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2809 -3.1992 1.1788 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8589 -1.8030 2.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 -4.0115 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 3 10 1 0 4 6 2 0 5 7 2 0 5 4 1 0 6 8 1 0 7 11 1 0 9 10 1 0 9 12 1 0 10 2 1 6 13 11 1 6 11 8 2 0 12 15 1 6 14 12 1 0 14 13 1 0 14 16 1 6 16 13 1 0 M END

75,235,768

-1.72679

-0.617085

-0.104571

-6.481752

-0.269393

6.212359

-18,904.085128

3,898,593

CCOC(=O)C[C@H]1O[C@H](C=O)C[C@H]1C

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.1892 3.0568 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -3.5084 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 1.7908 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -1.7238 2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -1.1152 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 0.3557 4.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 -2.0941 2.1906 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6046 -0.1925 2.7363 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2627 -0.9276 1.2272 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1181 0.1025 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -0.1266 5.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 0.5524 -1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 0.6110 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 0.2205 1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 6 3 13 1 0 3 1 1 0 4 8 1 0 9 5 1 6 6 11 2 0 7 4 1 0 8 6 1 1 9 14 1 0 9 7 1 0 10 5 1 0 12 10 2 0 13 10 1 0 14 8 1 0 M END

75,235,771

-1.275665

-1.079215

-2.030236

-6.66951

-0.838111

5.8314

-18,819.11438

3,898,595

C/C=C/c1ccc(OCC)c(OC(C)=O)c1

RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.4189 1.3531 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2112 -2.6327 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1544 0.8135 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 1.0421 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7076 -2.5236 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 0.0129 -1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -1.3933 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -1.7808 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 0.2745 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 -0.0626 -2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -0.3574 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 -1.1353 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 -0.1075 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7640 -1.1677 -2.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4587 -1.4031 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 0.5906 -1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 10 1 0 4 6 2 0 5 2 1 0 6 11 1 0 7 8 2 0 9 13 1 0 9 11 2 0 10 16 1 0 11 7 1 0 12 15 1 0 12 8 1 0 13 12 2 0 14 10 2 0 15 5 1 0 16 13 1 0 M END

75,235,833

0.367042

0.284907

1.634415

-5.406902

-0.503411

4.903492

-19,882.93325

3,898,600

C=CC[C@](C)(C#N)C[C@H](O)C(C)(C)C

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 6.7297 2.8793 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -3.5412 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -2.7665 2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -2.2348 3.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 -0.2015 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 1.9849 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 1.4649 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 -1.0432 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -0.3689 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -1.0585 1.4983 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6409 -2.4006 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -0.0323 -0.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1168 -0.6380 -1.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9395 0.0636 2.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 11 1 0 7 6 1 0 8 10 1 0 9 12 1 0 10 14 1 1 10 11 1 0 11 3 1 0 11 4 1 0 12 5 1 6 12 7 1 0 12 8 1 0 13 9 3 0 M END

75,235,925

4.350648

-0.647393

0.790853

-7.118498

0.155105

7.273603

-16,322.980971

3,898,601

C[C@]12CC[C@@H](O)[C@H]1ON(c1ccccc1)C2=O

RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.0826 -0.2085 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 -4.2565 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -3.4272 3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -4.1509 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 -2.4986 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -3.2320 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 1.7347 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 1.5914 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -2.4039 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 0.7641 -1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2143 -0.4461 -1.1042 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3658 -0.6664 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 0.0726 0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2903 -1.4726 0.6828 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 0.4084 -2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -0.5455 2.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -1.4058 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 3 1 0 6 4 2 0 6 9 1 0 7 8 1 0 9 5 2 0 10 11 1 0 10 7 1 0 11 17 1 1 11 13 1 0 12 16 2 0 13 8 1 0 13 1 1 6 13 12 1 0 14 9 1 0 14 12 1 0 10 15 1 1 17 14 1 0 M END

75,235,926

-0.738804

0.063136

-0.873918

-5.820515

-0.57416

5.246355

-21,355.188106

3,898,602

C#CC[C@](C)(C#N)C[C@H](O)C(C)(C)C

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.9841 -3.5897 -3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -3.3989 -3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -4.5287 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -2.0358 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.3925 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -3.2512 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 -2.8520 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -1.9898 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.4357 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -3.2049 -1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7158 -3.2787 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -1.6780 -0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6612 -1.2412 1.8231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -4.4263 -1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 3 0 2 11 1 0 12 5 1 6 6 7 1 0 7 12 1 0 8 10 1 0 9 13 3 0 11 4 1 0 11 3 1 0 11 10 1 0 12 8 1 0 12 9 1 0 10 14 1 6 M END

75,235,963

0.525083

0.418351

-4.328088

-7.24095

0.546949

7.787898

-16,288.92897

3,898,604

C=C1C=NC(=O)c2c1ccc(F)c2F

RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9668 -0.0907 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 2.5994 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 3.7957 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -1.1270 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 0.0788 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 1.3683 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 3.7623 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 1.3334 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 2.5506 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 0.0284 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 4.9031 -0.0084 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 2.6097 -0.0085 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 -1.1833 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -0.0339 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 3 2 1 0 4 13 2 0 5 4 1 0 5 1 2 0 6 8 1 0 6 5 1 0 7 3 2 0 9 7 1 0 9 8 2 0 10 8 1 0 10 13 1 0 11 7 1 0 12 9 1 0 14 10 2 0 M END

75,236,025

-6.854796

1.429061

0.003776

-6.857269

-2.829984

4.027285

-19,420.347187

3,898,607

CS[C@H]1C[C@@H]2[C]([N]C=NC2=O)S1

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 4.4289 0.7359 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -2.2628 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -6.2547 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -3.7654 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4397 -1.5997 0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5694 -4.6803 1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -4.1521 0.0599 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6822 -6.0232 1.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -5.3414 -0.4189 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6647 -4.2799 2.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 0.0591 0.0594 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -2.7938 -0.8776 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 8 2 0 4 2 1 6 4 6 1 0 5 2 1 0 6 10 2 0 7 12 1 0 7 4 1 0 8 6 1 0 9 7 1 0 9 3 1 0 5 11 1 6 12 5 1 0 M RAD 2 7 2 9 2 M END

75,236,031

4.505694

3.116596

-0.733692

-6.726654

-2.517053

4.209601

-34,086.188862

3,898,609

OC[C@H]1N[C@H](c2ccco2)[C@H](O)[C@@H]1O

RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.6893 -1.3096 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.0101 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.2809 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -5.0751 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -3.8048 -0.8365 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5534 -1.3623 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -1.5428 -0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7673 -3.0039 -2.0681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8353 -1.5243 -1.5634 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3231 -2.8799 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -5.7495 0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -3.1352 -3.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -0.6040 -2.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -0.2892 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 4 11 1 0 5 4 1 1 5 10 1 0 7 6 1 6 6 2 2 0 7 10 1 0 8 9 1 0 8 5 1 0 9 7 1 0 8 12 1 6 9 13 1 6 14 3 1 0 14 6 1 0 M END

75,236,380

-0.227065

2.680757

1.031038

-6.245013

-0.013606

6.231407

-19,220.839966

3,898,610

CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1c1ccco1

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.8024 -0.6565 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 2.3425 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 2.3603 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 1.1048 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -1.5297 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -1.6863 1.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6729 1.1349 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 0.5270 1.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1132 -1.3990 2.5928 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 0.1452 2.6260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1465 -0.7517 0.3907 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -2.0340 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -1.9290 2.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 0.6130 3.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 0.3528 0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 3 1 0 2 4 2 0 3 7 2 0 4 15 1 0 6 5 1 1 6 9 1 0 7 15 1 0 8 7 1 1 8 10 1 0 9 13 1 6 9 10 1 0 10 14 1 1 11 8 1 0 11 6 1 0 12 5 1 0 M END

75,236,381

-0.023865

1.36109

-2.413944

-5.953851

0.21497

6.168821

-20,290.54982

3,898,611

OC[C@H]1N[C@H](c2cccs2)[C@H](O)[C@@H]1O

RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.6746 -2.2268 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -2.4155 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -1.3417 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -4.8966 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -3.8401 -0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3858 -1.6715 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.6068 -0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1556 -3.1444 -2.1519 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8069 -1.6278 -1.9448 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2895 -2.7729 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -5.4892 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -3.6582 -3.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -1.0203 -3.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -0.7228 -0.1587 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 6 2 0 3 14 1 0 4 11 1 0 5 4 1 1 5 10 1 0 7 6 1 6 6 14 1 0 7 10 1 0 8 9 1 0 8 5 1 0 9 7 1 0 8 12 1 6 9 13 1 6 M END

75,236,384

-0.512384

2.69666

-0.23647

-6.604203

-0.696611

5.907592

-28,009.535407

3,898,614

NC[C@@H](N)CCCCC/C=C/C(=O)O

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.8717 -0.6005 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 0.2602 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.1956 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 0.2388 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.7604 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.9392 2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -1.6007 -2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -0.2060 2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.1238 2.4431 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3893 -2.1089 -3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4502 -1.0474 3.4537 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3143 1.9675 3.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -1.8395 -2.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -2.9370 -4.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 2 1 0 4 6 1 0 5 3 1 0 7 5 2 0 8 9 1 0 8 11 1 0 9 6 1 0 9 12 1 1 10 13 2 0 10 7 1 0 14 10 1 0 M END

75,236,429

2.360885

-0.641391

1.250041

-6.092629

-1.129272

4.963357

-17,769.896302

3,898,615

O[C@@H]1[C@H](O)CN[C@@H]1c1c[nH]c2ccccc12

RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.0974 -0.9598 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 0.4286 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -1.5026 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 1.3006 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 0.3900 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -3.3633 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -0.6473 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.8504 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.7493 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 -3.8008 -1.5465 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4317 -2.1542 -0.2419 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5683 -2.6703 -1.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3144 1.3531 0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 -2.0739 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -3.9564 -2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -1.6615 -2.5557 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 7 2 0 3 1 1 0 5 13 1 0 6 14 1 0 7 9 1 0 8 7 1 0 8 5 2 0 9 13 1 0 9 4 2 0 10 6 1 0 11 8 1 6 11 14 1 0 12 10 1 0 12 11 1 0 10 15 1 6 12 16 1 6 M END

75,236,463

-0.005936

2.77192

3.03313

-5.518469

-0.266672

5.251797

-19,745.346163

3,898,616

O[C@@H]1[C@H](O)CN[C@@H]1c1ccc[nH]1

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -1.4262 -0.6227 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 -1.5049 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 0.4302 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -3.7544 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -0.9634 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 -2.9552 -1.9974 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2396 -1.4372 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9697 -1.5875 -1.5005 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5082 0.2196 -0.9074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 -2.7968 0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 -2.7519 -2.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7567 -0.5591 -2.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 4 10 1 0 7 5 1 6 5 2 2 0 6 8 1 0 6 4 1 0 7 10 1 0 8 7 1 0 9 3 1 0 9 5 1 0 6 11 1 1 8 12 1 6 M END

75,236,464

1.484388

-0.330934

0.307483

-5.47221

0.895255

6.367464

-15,564.411629

3,898,617

O[C@@H]1[C@H](O)CN[C@@H]1c1ccco1

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -1.4295 -0.5353 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -1.4405 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4144 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -3.7217 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -2.9667 -1.9525 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7637 -0.9830 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -1.4338 -0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9136 -1.5556 -1.4462 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2459 -2.7958 0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -2.8665 -2.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.5543 -2.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 0.1650 -0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 2 0 4 9 1 0 5 8 1 0 5 4 1 0 7 6 1 6 6 2 2 0 7 9 1 0 8 7 1 0 5 10 1 6 8 11 1 6 12 3 1 0 12 6 1 0 M END

75,236,465

0.436267

0.590634

1.320049

-6.019158

0.19048

6.209638

-16,104.545805

3,898,619

c1ccc(COC[C@H]2CCN3CCC[C@H]23)cc1

RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -1.0786 -2.6948 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -2.9295 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 -1.9367 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0189 -5.4912 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.4029 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -1.4159 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -4.6676 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 -4.7536 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 -6.6699 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -6.1239 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -1.0396 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -2.9180 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -1.6382 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -3.8278 -0.3196 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8115 -4.8087 -1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7003 -6.1870 -0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -1.9547 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 9 1 0 5 2 1 0 6 3 2 0 6 13 1 0 15 7 1 1 7 4 1 0 10 8 1 0 11 13 1 0 11 17 1 0 14 12 1 6 12 17 1 0 13 5 2 0 14 8 1 0 15 16 1 0 15 14 1 0 16 9 1 0 16 10 1 0 M END

75,236,740

-0.071715

0.5087

-0.168756

-5.357922

-0.108846

5.249076

-19,434.191548

3,898,620

CC/C=C(\C)C1SCCCS1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6563 -0.1708 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -0.2057 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 -0.7110 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 4.7225 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 0.3949 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 3.8362 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 3.9249 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 0.6512 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 1.8201 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 2.7343 2.3716 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 2.9787 0.3112 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 8 1 0 3 5 1 0 4 6 1 0 5 8 2 0 6 10 1 0 7 11 1 0 7 4 1 0 8 9 1 0 9 10 1 0 11 9 1 0 M END

75,236,800

-1.517888

0.029255

-1.751174

-5.730718

0.223133

5.953851

-31,264.711673

3,898,623

CC(C)C[C@@H]1NCC[C@H]1CO

RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.9817 -2.1127 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -2.8978 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 0.4694 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 -0.9835 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -0.9156 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5275 0.6880 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -2.2726 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 0.4752 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7054 -0.9271 -0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4737 -1.7998 0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.9164 -1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 4 1 0 6 11 1 0 8 6 1 6 7 5 1 0 7 1 1 0 8 3 1 0 9 8 1 0 9 5 1 1 9 10 1 0 10 4 1 0 M END

75,236,867

-2.42143

0.384489

0.319957

-5.59194

1.834047

7.425987

-13,179.967751

3,898,627

C[C@H](NCC#N)C(=O)OC(C)(C)C

RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 0.9821 0.0902 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 0.3692 -4.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -0.4972 -4.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 1.8886 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -0.2651 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -0.4923 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -0.2680 -0.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6229 0.4909 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 0.4578 -3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 -0.0698 2.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 0.0108 0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 1.4784 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -0.0742 -2.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 9 1 0 4 9 1 0 5 10 3 0 6 11 1 0 6 5 1 0 7 1 1 1 7 11 1 0 8 7 1 0 9 13 1 0 12 8 2 0 13 8 1 0 M END

75,237,009

-3.801444

-1.008028

-4.807743

-6.772914

-0.081634

6.69128

-16,668.086757

3,898,629

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

RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 2.7338 -0.5020 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 2.2718 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 1.7821 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 0.0069 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 0.2910 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 2.9366 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 4.4516 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 2.3680 0.8184 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9370 1.9003 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 0.8209 0.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6663 5.0970 2.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 2.8862 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 0.6801 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 3 9 1 0 7 6 1 0 7 11 2 0 8 6 1 1 9 12 1 0 9 13 1 0 9 2 1 0 10 5 1 0 10 8 1 0 10 4 1 1 12 8 1 0 13 10 1 0 M END

75,237,038

1.086403

-2.303767

-0.796128

-6.707606

-0.663958

6.043649

-16,771.120938

3,898,631

CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NO

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.4841 1.2081 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.5247 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 3.3697 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 1.4535 4.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 0.3942 4.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9278 1.7897 3.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 -0.3218 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7428 1.0717 2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6235 -0.7571 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 0.0078 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -0.0269 -0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3070 0.1486 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 1.8562 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -0.8341 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -0.8029 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -0.1212 -2.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 1.4282 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 10 1 0 10 8 1 0 10 7 2 0 11 12 1 0 11 9 1 1 12 15 2 0 12 17 1 0 13 3 1 0 13 1 1 0 14 11 1 0 16 14 1 0 17 13 1 0 M END

75,237,075

0.692676

1.700726

0.539324

-6.555223

-0.089798

6.465425

-21,421.059983

3,898,632

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

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.4355 0.9886 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 1.8653 1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 2.6086 2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 0.7707 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 2.2656 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 0.4229 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 0.8740 2.0736 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4160 0.2095 -0.2504 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4352 1.1835 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -1.2992 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 0.4055 1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -1.7950 -1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -1.9736 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 0.0901 1.5344 O 0 0 0 0 0 1 0 0 0 0 0 0 8 1 1 6 2 3 2 0 3 5 1 0 4 6 2 0 4 2 1 0 6 9 1 0 8 11 1 0 9 7 1 0 9 5 2 0 10 8 1 0 10 13 1 0 11 14 1 0 11 7 1 0 12 10 2 0 M RAD 2 7 2 14 2 M END

75,237,081

-2.637904

4.610273

1.664694

-6.315762

-1.967383

4.348379

-18,178.711638

3,898,635

C/C(=C\c1c[nH]c2cc(F)c(F)cc12)[N+](=O)[O-]

RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 5.1633 -2.0488 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -1.0102 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -1.0433 3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -3.7477 3.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -3.5152 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 -0.9457 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -2.1655 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -2.1028 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -1.3496 3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -2.6815 4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 -3.4335 2.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -0.3723 4.6400 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -2.9000 5.1238 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -4.2646 1.9906 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 0.3791 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 1.3560 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 0.4387 -0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 7 1 0 3 9 2 0 4 10 2 0 5 7 2 0 5 14 1 0 6 2 2 0 7 8 1 0 8 11 2 0 8 3 1 0 9 10 1 0 9 12 1 0 10 13 1 0 11 4 1 0 14 11 1 0 15 16 1 0 15 6 1 0 17 15 2 0 M CHG 2 15 1 16 -1 M END

75,237,171

-0.649812

-7.390517

0.571059

-6.089908

-2.277593

3.812315

-24,041.269291

3,898,636

N#CCCCC/C=C/CCl

RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0038 0.1653 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.4942 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.3391 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 1.3724 -1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -1.5297 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 2.6999 -2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 -2.0004 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 3.7531 -2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -2.2297 -1.6653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 4.5736 -1.8073 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 2 1 0 5 7 1 0 5 3 2 0 6 8 1 0 6 4 1 0 8 10 3 0 9 7 1 0 M END

75,237,198

-3.575101

-2.277574

1.093064

-7.200132

-0.497968

6.702164

-22,503.844512

3,898,637

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

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.0138 0.7265 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4878 1.3400 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 -3.0820 -4.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -1.8162 -4.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 -0.2510 -7.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 0.5293 -6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 -1.4135 -6.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 0.1291 -5.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 1.0028 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 -1.8280 -5.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -1.4424 -3.9294 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5589 -1.0421 -5.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 -0.1919 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -0.9471 -1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 -0.3274 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 11 4 1 6 5 6 2 0 5 7 1 0 6 8 1 0 7 10 2 0 8 12 2 0 9 2 1 0 9 1 1 0 10 12 1 0 10 3 1 0 11 15 1 0 12 11 1 0 13 14 2 0 13 9 1 0 15 13 1 0 M END

75,237,217

-1.354749

0.410488

-0.364693

-6.419166

-0.106124

6.313041

-17,869.82925

3,898,638

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

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.1252 1.3981 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -0.6931 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4502 2.5362 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 0.9065 -2.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2214 3.2854 -2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 6.8148 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 6.4121 -1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 5.8870 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 5.0915 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 4.5687 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.4803 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 4.1561 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 2.7291 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3535 1.3146 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6366 2.3718 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 1.5337 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 1.8155 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 15 1 0 5 15 1 0 6 8 2 0 7 6 1 0 9 7 2 0 9 12 1 0 10 8 1 0 11 1 1 0 12 10 2 0 13 12 1 0 13 17 1 1 14 17 1 0 14 11 1 0 15 13 1 0 15 3 1 0 16 14 2 0 M END

75,237,218

1.174959

0.288793

1.215325

-6.639578

-0.138778

6.5008

-20,009.234084

3,898,640

CC1(C)OC[C@@H](CCCCN)O1

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.9461 -0.3842 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 0.6815 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 1.4078 -3.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 1.5565 -5.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -0.0428 -3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 3.0090 -5.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -1.6145 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -0.1972 -1.9078 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3986 -0.1458 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 3.2260 -7.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -1.3959 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.4967 -1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 4 3 1 0 8 5 1 6 6 4 1 0 7 11 1 0 8 7 1 0 8 12 1 0 9 1 1 0 9 2 1 0 10 6 1 0 11 9 1 0 12 9 1 0 M END

75,237,257

0.12598

-1.49606

-0.54812

-6.209638

2.209564

8.419203

-15,227.234789

3,898,642

O=C1NC(C2CC2)=N/C1=C\c1ccco1

RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -1.5435 -0.1898 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.3863 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -6.7309 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -6.5239 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.8185 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.7382 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -6.4800 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -1.0296 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.0771 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -5.1813 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -3.7297 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -4.0370 0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -5.0774 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -3.2792 -0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 0.3353 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 7 1 0 3 4 1 0 5 1 2 0 6 9 2 0 6 8 1 0 7 4 1 0 8 2 2 0 9 12 1 0 10 12 2 0 10 7 1 0 11 13 1 0 11 9 1 0 13 10 1 0 14 11 2 0 15 8 1 0 15 5 1 0 M END

75,237,329

-2.660595

-2.787793

1.270579

-5.333431

-1.929287

3.404144

-18,642.468557

3,898,646

O[C@]12C[C@@H]3O[C@@H]3C[C@@]1(F)C[C@H]1O[C@H]1C2

RDKit 3D 14 17 0 0 1 0 0 0 0 0999 V2000 0.5085 1.3185 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.1815 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -1.4416 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.3293 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 0.6341 -0.6623 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6862 0.5844 -0.0232 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1256 -0.7212 -0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3579 -0.6477 -0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2773 0.6452 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2757 -0.8947 0.7212 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3644 0.9750 2.0499 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 -1.3720 1.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 0.4379 0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 0.6342 -1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 4 10 1 0 5 1 1 1 5 7 1 0 5 13 1 0 6 2 1 1 7 13 1 0 7 3 1 1 8 4 1 1 8 6 1 0 9 2 1 0 9 11 1 1 10 3 1 0 10 9 1 0 10 12 1 1 14 8 1 0 14 6 1 0 M END

75,237,382

-1.582126

-2.905368

-1.49514

-6.974278

1.605472

8.57975

-19,437.526777

3,898,648

[C][N]c1ccccc1/C=C/C(C)=O

RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.2668 1.2285 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 3.3545 -4.2278 C 0 0 0 0 0 1 0 0 0 0 0 0 4.2932 -1.7646 -5.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 -0.7399 -6.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -1.4614 -4.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.5850 -6.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.6434 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 0.2150 -2.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.2454 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -0.1337 -3.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9129 0.8853 -4.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 2.2164 -4.5096 N 0 0 0 0 0 2 0 0 0 0 0 0 2.0659 -1.1158 0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 4 6 2 0 4 3 1 0 5 10 1 0 6 11 1 0 7 9 1 0 8 7 2 0 9 1 1 0 9 13 2 0 10 8 1 0 11 12 1 0 11 10 2 0 12 2 1 0 M RAD 2 2 2 12 2 M END

75,237,408

1.457108

-1.510206

-3.629371

-6.772914

-2.359227

4.413687

-15,088.847297

3,898,650

C=CCOC/C=C/C(=O)OCC

RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 6.6690 2.3274 -7.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7617 1.6852 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9128 1.2803 -6.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9244 0.4713 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 0.0082 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 0.3515 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 0.8115 -5.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 0.1382 -3.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8178 0.1747 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 -0.2754 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 0.6672 -4.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1061 0.5826 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 3 7 1 0 4 2 1 0 5 6 2 0 6 9 1 0 7 11 1 0 8 5 1 0 9 10 2 0 11 8 1 0 12 9 1 0 12 4 1 0 M END

75,237,463

-0.708431

0.409731

-1.770483

-7.036864

-0.917024

6.11984

-15,701.322282

3,898,652

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

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.2553 1.0073 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 2.6287 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 -4.3952 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -3.2611 2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 -4.2714 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 -2.0088 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 -3.0202 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 0.2045 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 1.1734 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -1.8770 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 0.0568 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -0.5121 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3924 0.3657 -1.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -0.5675 -1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 4 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 10 1 0 8 9 1 0 9 1 1 0 10 6 2 0 11 8 1 0 12 11 1 0 12 10 1 0 13 11 2 0 12 14 1 6 M END

75,238,136

-0.960625

-0.194983

2.754634

-6.528011

-0.930629

5.597382

-16,799.206585

3,898,653

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

RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.6364 1.4123 -3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 2.1446 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -1.1873 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -0.9889 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -1.8040 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9497 0.9172 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8148 -0.4920 0.5142 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8657 0.1272 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2832 -0.6078 1.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 0.4584 -2.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 0.7265 -0.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -0.9958 -0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2664 1.8800 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 3 4 1 0 4 7 1 0 5 3 1 0 5 12 1 0 6 7 1 0 6 13 2 0 7 9 1 1 8 12 1 0 8 11 1 0 10 8 2 0 11 2 1 0 M END

75,238,164

-1.460211

-0.538428

1.337713

-5.776977

-0.691169

5.085808

-16,595.699976

3,898,656

O=C1CC/C=C/CCCCC(=O)CC1

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2634 1.4660 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 1.9337 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 1.8250 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 0.9614 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 1.3024 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -0.4585 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 0.3401 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -1.5335 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.9262 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -2.7450 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -0.8443 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -1.9095 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -0.9303 1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7959 -1.5841 -1.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 5 3 1 0 5 7 1 0 6 8 1 0 6 4 1 0 7 11 1 0 9 10 1 0 9 11 1 0 11 13 2 0 12 10 1 0 12 8 1 0 14 12 2 0 M END

75,238,325

-1.334205

-0.35725

0.191734

-6.427329

-0.628583

5.798746

-16,831.538548

3,898,657

CC(C)(O)[C@H](O)CCCC1OCCCO1

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 6.1319 -3.8759 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -4.4355 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.4243 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 1.9794 -5.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3820 -1.7729 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9735 0.3077 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 1.1231 -4.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0036 2.0248 -4.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -2.4899 0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5040 1.6782 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -3.8845 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -2.6418 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -4.7015 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 1.5945 -3.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5673 2.4483 -2.8638 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 4 7 1 0 4 8 1 0 5 9 1 0 6 3 1 0 7 14 1 0 8 15 1 0 9 11 1 0 10 6 1 0 11 1 1 0 11 2 1 0 9 12 1 6 13 11 1 0 14 10 1 0 15 10 1 0 M END

75,238,716

1.768402

-3.150057

0.091567

-6.664068

1.512953

8.177021

-19,953.786178

3,898,658

CO[C@H]1CCC[C@@H](C(C)(C)O)O1

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.7889 -0.3088 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 1.3233 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 2.1820 4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 -2.4509 2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -2.1178 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -1.4880 4.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -0.6321 1.2662 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6511 -0.0435 3.5722 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3046 -0.1401 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -0.9792 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.7990 4.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1493 0.1757 2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 9 1 0 3 11 1 0 4 6 1 0 5 4 1 0 7 5 1 0 7 12 1 0 8 6 1 0 8 11 1 1 7 9 1 6 10 9 1 0 12 8 1 0 M END

75,238,717

0.376577

0.683421

-0.98233

-6.721212

1.937451

8.658663

-15,767.780807

3,898,659

COC(=O)C1=C2CCC[C@]3(CO)CC[C@H]1[C@H]23

RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 4.6316 0.5624 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -3.5237 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -3.3836 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.9939 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -2.1960 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 0.2814 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -0.7436 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -2.0995 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -0.1332 2.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4004 -1.0686 2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -1.3378 1.7828 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8576 -0.9178 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -1.0040 0.3564 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9905 0.2762 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -1.7835 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 0.3258 2.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 8 1 0 9 4 1 6 5 2 1 0 5 13 1 0 6 13 1 0 6 4 1 0 7 14 1 0 11 8 1 6 8 10 2 0 10 12 1 0 10 9 1 0 11 9 1 0 12 16 1 0 13 7 1 1 13 11 1 0 15 12 2 0 16 1 1 0 M END

75,238,720

-2.818467

0.324476

-0.902297

-6.38107

-0.81362

5.567449

-19,914.472414