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
3,898,661	O=C(O)CCCCC#CC[C@H]1C=CC(=O)O1	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.2726 0.3010 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 1.0183 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -0.0769 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 1.5856 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.8898 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 2.2378 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -1.1815 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 0.7423 4.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.1243 5.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 1.2640 3.6445 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9140 -1.6277 3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 1.9129 5.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.4661 4.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -2.2109 3.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 2.4392 6.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 1.9694 4.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 1 0 2 4 3 0 3 5 1 0 4 6 1 0 5 7 1 0 10 6 1 6 7 11 1 0 8 9 2 0 9 12 1 0 10 8 1 0 10 16 1 0 11 14 1 0 11 13 2 0 12 15 2 0 16 12 1 0 M END	75,238,803	5.74669	-2.503112	-6.745526	-7.023258	-1.039475	5.983784	-20,858.763154
3,898,663	N#C/C=C/C(=C\C#N)C(=O)c1ccccc1	RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5260 -1.0791 -3.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -0.2390 -3.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -0.6180 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 6.0747 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 1.0563 -3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 0.6788 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 5.1589 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 3.0826 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 7.4466 -2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 3.7019 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 1.5242 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 3.7238 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 2.9175 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 8.5704 -2.7087 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 4.1755 -1.8085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 3.4446 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 5 2 0 2 1 1 0 3 6 1 0 4 7 2 0 5 11 1 0 7 12 1 0 9 4 1 0 10 8 1 0 11 13 1 0 11 6 2 0 12 8 2 0 12 13 1 0 13 16 2 0 14 9 3 0 15 10 3 0 M END	75,238,840	-1.509181	-7.452842	-1.101049	-7.439593	-3.352443	4.08715	-18,635.8493
3,898,664	O=[N+]([O-])c1ccccc1[C@H]1N=NC(O)=N1	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.2598 0.2225 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.0685 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.3270 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.2494 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 1.1743 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -0.1396 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 2.3962 -0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4825 3.6831 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 2.5077 1.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 3.6709 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 4.4262 0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -0.4286 -0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 4.3093 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -1.4582 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 0.3508 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 6 1 0 5 3 2 0 6 4 2 0 7 5 1 1 7 9 1 0 8 13 1 0 9 8 2 0 10 7 1 0 10 11 2 0 11 8 1 0 12 6 1 0 12 14 1 0 15 12 2 0 M CHG 2 12 1 14 -1 M END	75,238,897	-2.701623	-1.344543	1.127903	-7.48041	-2.527938	4.952472	-20,489.613246
3,898,665	C=C[C@H](N)[C@H](O)[C@H](O)[C@H](O)CO	RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 3.8255 -2.2623 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -1.5000 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -5.7781 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.0948 0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1226 -4.4703 -2.0891 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7286 -2.1892 -0.9865 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5329 -3.5004 -0.9546 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5534 0.1977 -0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -5.5847 -2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 -4.8688 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -2.4480 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -3.1336 -1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 5 3 1 0 5 10 1 1 5 7 1 0 6 7 1 0 6 11 1 1 6 4 1 0 4 8 1 6 9 3 1 0 7 12 1 6 M END	75,238,921	-0.028068	-0.670654	-1.176622	-6.323926	0.160547	6.484473	-17,179.799122
3,898,666	C[C@@H]1CC[C@@H]2[C@H]([CH][CH]C(=O)[C@]2(C)C=O)C1	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.6287 -3.3337 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5623 -1.1909 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -3.1248 -3.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 0.5664 -1.5671 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3629 -2.1859 -3.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 1.4919 -1.7150 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6396 -1.3372 -2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0897 0.3628 -3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -2.3711 -3.9448 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8234 -0.3696 -2.7347 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1899 -1.1816 -2.5053 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0804 0.8512 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 -0.3271 -2.1785 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4992 0.6758 -4.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 0.8652 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 3 5 1 0 11 5 1 6 6 4 1 0 6 12 1 0 10 7 1 1 9 3 1 0 9 7 1 0 10 11 1 0 10 4 1 0 11 13 1 0 12 15 2 0 13 8 1 0 13 2 1 1 13 12 1 0 14 8 2 0 M RAD 2 4 2 6 2 M END	75,238,934	-0.736347	-2.756068	-0.901703	-6.318484	-1.619077	4.699406	-17,866.076991
3,898,667	C[C@@H]1CC[C@@H]2[C@H](C=C[C@](C)(O)[C@]2(C)[C@@H](C)O)C1	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.5900 -3.5530 -4.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 1.6125 -3.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -0.4231 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 -1.4898 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -3.3286 -3.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 -2.3839 -3.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 0.5692 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 0.9904 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 -1.5136 -3.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -2.5833 -4.0986 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9243 0.3704 -3.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7946 -0.5615 -2.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0763 -1.3639 -2.6111 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8938 0.3540 -0.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3227 -0.5102 -2.1807 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2689 0.7549 -3.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 1.3937 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 11 2 1 1 5 6 1 0 13 6 1 6 7 8 2 0 8 14 1 0 12 9 1 1 10 5 1 0 10 9 1 0 11 16 1 0 11 15 1 0 12 13 1 0 12 7 1 0 13 15 1 0 14 17 1 0 14 3 1 1 15 4 1 1 15 14 1 0 M END	75,238,935	-2.577054	-0.068492	1.94105	-6.517127	0.394565	6.911692	-20,073.158217
3,898,668	CCCCCCC1=C(C(C)C)C(=O)C[C@@H](C)C1	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 6.1494 0.1945 -6.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6982 -3.5570 -2.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3210 -3.3674 -4.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1771 -7.1011 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -1.0800 -5.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -1.2913 -4.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.5571 -3.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -2.7719 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -3.1234 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4518 -5.6291 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8512 -7.1599 -2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -3.4770 -3.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 -6.9810 -1.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2954 -4.4538 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7661 -5.9974 -3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 -4.6182 -2.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7736 -6.2122 -3.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 12 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 13 1 0 11 13 1 0 12 16 1 0 12 2 1 0 13 4 1 1 14 10 1 0 14 9 1 0 15 11 1 0 15 16 1 0 16 14 2 0 17 15 2 0 M END	75,238,936	-3.037656	0.817814	1.883973	-6.196032	-1.14832	5.047712	-19,097.074406
3,898,670	CN(C)c1ccc([C@H]2N=NC(O)=N2)cc1	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.8947 1.1346 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.3285 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -2.3204 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -3.7311 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -1.1920 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -2.6090 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -3.6082 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -1.3047 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 -4.8228 -1.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6737 -6.5615 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -6.0896 -1.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -4.6996 -1.8565 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -5.7266 -1.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -0.1804 0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -7.7228 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 3 7 2 0 3 5 1 0 4 6 2 0 5 8 2 0 7 4 1 0 8 6 1 0 8 14 1 0 9 12 1 0 9 11 1 0 9 7 1 1 10 15 1 0 11 10 2 0 12 13 2 0 13 10 1 0 14 2 1 0 M END	75,238,947	-3.426293	1.572709	1.266033	-5.183769	-1.896634	3.287135	-18,570.539715
3,898,672	C/C(=C\C(=O)c1ccccc1)C(C)C	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1673 0.8782 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -0.1727 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -2.1414 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0887 -2.9614 -3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -3.6162 -4.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8847 -2.1198 -2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -3.4274 -3.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -1.9210 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -1.2823 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.1309 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -1.1301 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -2.5701 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -2.4257 -2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -3.2443 -2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 4 6 2 0 5 7 2 0 5 4 1 0 6 8 1 0 7 12 1 0 9 11 2 0 10 2 1 0 11 3 1 0 11 10 1 0 12 13 1 0 12 8 2 0 13 9 1 0 14 13 2 0 M END	75,238,974	1.060558	1.992304	1.297521	-6.413723	-1.627241	4.786483	-15,789.095183
3,898,675	CC(C)[C@](C)(C#N)CC(=O)n1cccc1	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0989 -0.1975 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 -1.5602 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 0.8141 -2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 5.8191 2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 6.0519 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 4.6014 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 4.9674 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 2.3867 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 0.9992 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.1874 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 2.8054 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.9902 -1.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7327 0.9981 -1.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 4.0608 1.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 2.1354 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 5 4 1 0 6 4 2 0 7 14 1 0 7 5 2 0 8 11 1 0 9 12 1 0 10 1 1 0 11 14 1 0 11 15 2 0 12 3 1 6 12 8 1 0 12 10 1 0 13 9 3 0 14 6 1 0 M END	75,238,977	-5.044647	0.85034	-1.178458	-6.258619	-1.178253	5.080366	-17,731.49384
3,898,676	C=C1CCC[C@H]2C(=C)C(=O)O[C@@]23[C@H](C)CC[C@@H]13	RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.3308 -0.5782 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 0.6078 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 -2.9824 3.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -2.3631 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -1.0026 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -2.3343 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 2.1143 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.8889 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -0.3689 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 0.6921 0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9344 -1.9321 2.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 0.5196 1.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9467 -1.6503 1.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8869 -0.7501 3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 -0.0969 1.7109 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3599 -0.6236 4.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 0.2388 3.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 5 4 1 0 5 9 1 0 13 6 1 6 8 7 1 0 12 8 1 6 9 1 2 0 9 12 1 0 10 7 1 0 10 2 1 1 10 15 1 0 11 3 2 0 11 14 1 0 12 15 1 0 13 15 1 0 13 11 1 0 14 16 2 0 15 17 1 1 17 14 1 0 M END	75,239,046	-0.893435	-1.342852	-4.413539	-6.759308	-1.080292	5.679016	-19,975.022722
3,898,679	CC(C)(C)OC(=O)N1O[C@@H]2C[C@H]1[C@H]1C[C@H]12	RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 3.5040 -2.0426 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -0.3297 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -1.3296 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5216 4.6655 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 3.9252 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 3.2558 -1.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0875 3.7076 0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6857 2.9036 -1.6335 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6057 3.5558 0.4715 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4086 0.8189 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -0.8936 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 1.6748 -0.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 0.6545 -2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 0.1787 -0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 2.1199 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 11 1 0 7 4 1 6 5 9 1 0 6 4 1 6 6 7 1 0 7 9 1 0 8 6 1 0 8 12 1 1 8 5 1 0 9 15 1 6 10 12 1 0 10 14 1 0 11 14 1 0 11 3 1 0 12 15 1 0 13 10 2 0 M END	75,239,163	-0.035156	1.758818	0.878451	-5.891265	1.001379	6.892644	-19,313.144725
3,898,681	O=C1C=N[C@@H]2C=C3CCNCCC3=CC2=N1	RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.9011 -1.5511 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 1.4408 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -1.3558 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.1138 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -1.3759 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 1.4501 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -0.6344 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.7512 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 0.7256 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -0.6426 -0.9758 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6096 0.8321 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 0.8610 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -0.1293 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -1.3636 -0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 1.5482 -0.6925 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 1.4219 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 3 13 1 0 3 1 1 0 4 13 1 0 4 2 1 0 5 8 2 0 6 9 2 0 8 9 1 0 8 1 1 0 9 2 1 0 10 14 1 0 10 11 1 0 10 5 1 1 11 6 1 0 12 7 1 0 12 15 1 0 14 7 2 0 15 11 2 0 16 12 2 0 M END	75,239,207	6.485557	-2.204577	-0.043677	-6.255897	-2.598687	3.65721	-19,171.012923
3,898,683	C=CCOC[C@@H]1C[C@@H](S)C(=O)O1	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.5717 0.0644 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 0.5586 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 0.5369 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 0.0316 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -0.0999 -2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -0.7753 -1.8839 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5386 0.8442 -1.5593 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8104 -0.0296 -2.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7359 0.0094 -3.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -0.0648 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 -0.9221 -2.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0354 1.3904 -0.6612 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 10 1 0 3 2 1 0 6 5 1 6 5 10 1 0 6 4 1 0 7 4 1 0 7 12 1 1 8 7 1 0 9 8 2 0 11 8 1 0 11 6 1 0 M END	75,239,259	-3.842337	0.030042	1.561246	-6.748423	-0.234018	6.514406	-25,467.055444
3,898,684	OC1=NC2=C([CH][C@@H]3CCNCCC3=C2)[N]1	RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.0340 0.5230 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 2.8913 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 1.3627 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 3.0875 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -1.0454 -0.4863 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9317 1.2909 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 0.3071 0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1661 1.4777 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -1.1928 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 -0.0240 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -1.7853 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 2.7773 1.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -2.3164 -2.3355 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8030 -0.4032 -3.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -2.5021 -4.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 4 12 1 0 7 5 1 6 6 8 2 0 7 1 1 0 8 2 1 0 8 7 1 0 9 5 1 0 10 6 1 0 10 9 2 0 11 13 1 0 12 3 1 0 13 9 1 0 14 11 2 0 14 10 1 0 15 11 1 0 M RAD 2 5 2 13 2 M END	75,239,335	-2.330431	1.746267	4.686012	-5.97562	-1.970104	4.005516	-18,134.650381
3,898,685	CCO[C@@H]1CC(=O)[C@H]1c1ccc(Cl)cc1	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.3314 0.7414 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 0.2012 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 0.1793 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9130 -0.3089 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 0.7071 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 0.2134 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -2.7611 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 -0.3304 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 0.7213 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -2.2162 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -1.5639 0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5003 -0.8854 0.6773 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9137 1.3871 -2.8162 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 -2.6733 1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.9099 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 15 1 0 3 8 2 0 5 9 2 0 5 3 1 0 6 4 2 0 7 10 1 0 8 4 1 0 12 8 1 6 9 6 1 0 10 14 2 0 11 15 1 1 11 12 1 0 11 7 1 0 12 10 1 0 13 9 1 0 M END	75,239,342	-3.310947	0.63803	-0.590246	-6.435493	-0.870764	5.564728	-29,271.641821
3,898,686	CCOC(=O)C1=C(C)C[C@H](C)[C@@H](O)O1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.2013 -0.0385 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 2.5369 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4345 -1.3505 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 1.0824 -2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 0.9542 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 1.1770 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 -0.5160 2.3021 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6007 0.1934 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -1.0814 2.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5749 0.2005 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -0.4736 3.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -0.4807 -0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 1.0199 -1.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 -1.0098 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 7 3 1 6 4 13 1 0 5 7 1 0 6 5 1 0 7 9 1 0 8 6 2 0 8 14 1 0 9 11 1 1 10 12 2 0 10 8 1 0 13 10 1 0 14 9 1 0 M END	75,239,345	2.692336	2.729364	-1.095718	-6.155215	-0.802736	5.352479	-18,818.930863
3,898,687	CCOC(=O)[C@H]1OC(=O)[C@H](C)C[C@H]1C	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.5240 -4.1551 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.4556 2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 3.2760 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -3.4496 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9901 0.7527 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 -0.3737 1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3429 2.1419 1.8526 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3907 -0.1479 0.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3746 2.2790 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -1.1624 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 3.3482 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -0.9583 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 -2.3453 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 1.1513 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 7 3 1 6 4 13 1 0 4 1 1 0 6 5 1 0 6 2 1 1 7 5 1 0 8 6 1 0 9 7 1 0 10 12 2 0 8 10 1 1 11 9 2 0 13 10 1 0 14 8 1 0 14 9 1 0 M END	75,239,346	3.071045	-4.394123	2.067752	-7.113056	-0.097961	7.015095	-18,819.894654
3,898,688	C1=NC[C@H]2[C@H](CN1)[C@H]2COCc1ccccc1	RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -0.6720 0.8248 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -0.2967 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 1.8688 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -0.3720 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 1.7879 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2373 -2.1539 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -4.3498 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 0.6248 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -0.8349 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6740 -4.0281 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.6715 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -2.7763 -0.8873 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0729 -2.9388 0.3666 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4443 -2.2935 -0.8441 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0738 -3.0455 0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -4.6361 1.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -0.7137 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 11 1 0 4 2 2 0 5 3 1 0 6 15 1 0 7 16 1 0 8 11 1 0 9 17 1 0 10 16 1 0 11 5 2 0 12 14 1 0 12 6 1 1 12 13 1 0 13 7 1 6 14 9 1 1 14 13 1 0 15 10 2 0 17 8 1 0 M END	75,239,403	-1.710577	-0.893449	0.296777	-5.801467	0.043538	5.845006	-19,836.238104
3,898,690	OCC1=NC[C@@H]2[C@H](CO)[C@H]2CN1	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 1.4671 -0.6788 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 0.5572 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 2.6781 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -2.9787 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.5257 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3695 1.0098 0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7097 2.0010 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7262 -1.7887 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -1.7526 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 -0.8892 -0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 3.1177 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -3.3773 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 6 2 1 6 5 7 1 0 5 1 1 1 5 6 1 0 7 6 1 0 7 3 1 1 8 9 2 0 8 4 1 0 10 2 1 0 10 8 1 0 11 3 1 0 12 4 1 0 M END	75,239,406	0.287503	2.198337	-0.93896	-6.323926	-0.236739	6.087187	-15,595.201347
3,898,695	[NH][N][CH]C(=O)C[C@H](N)C(=O)O	RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.8091 -0.5028 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -2.8136 -0.9667 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6579 -1.9952 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.0525 0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2077 -0.8416 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 1.3842 0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -5.1753 -0.4588 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3492 -4.0480 -0.8382 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6887 -2.6038 1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -0.3109 -0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -1.8598 -1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 4 1 0 2 8 1 0 2 3 1 0 3 9 2 0 5 4 1 0 4 6 1 6 8 7 1 0 10 5 1 0 11 5 2 0 M RAD 3 2 2 7 2 8 2 M END	75,239,949	-3.049914	-3.02342	-3.28716	-10.34849	-8.136204	2.212286	-15,916.560436
3,898,696	[O]C(=O)[C@H]1OC(=O)[C@H](O)[C@H](O)[C@H]1O	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6550 1.2743 -0.3197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3893 0.0284 0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7823 1.2532 0.2029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6837 -1.2395 -0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2417 -2.5556 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -0.0776 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 1.4000 -1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.1028 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 2.3672 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -3.5117 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -2.4601 1.6085 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6935 -0.1403 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -1.2105 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 8 1 1 4 13 1 0 4 2 1 0 4 5 1 1 5 11 1 0 6 13 1 0 6 3 1 0 1 7 1 6 3 9 1 6 10 5 2 0 12 6 2 0 M RAD 1 11 2 M END	75,239,952	-0.100223	6.151883	-2.950077	-2.035412	3.232713	5.268124	-20,665.966845
3,898,697	O=C(O)[C@H]1OC(=O)[C@H](O)[C@H](O)[C@H]1O	RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6886 1.3402 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5006 0.1781 0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8001 1.0300 -0.0481 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1487 -1.1113 -0.3724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6705 -2.3454 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -0.3105 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 1.4759 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 0.0921 1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 2.0568 -0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -2.3086 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -3.4578 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -0.4971 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -1.3308 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 1 0 2 8 1 1 4 5 1 1 4 2 1 0 5 10 2 0 6 13 1 0 6 3 1 0 1 7 1 6 3 9 1 6 11 5 1 0 12 6 2 0 13 4 1 0 M END	75,239,953	-0.459614	1.206288	-0.684488	-7.877696	-0.778246	7.09945	-20,680.699085
3,898,699	N[C@@H](CNC(=O)/C=C/C(=O)O)C([O])=O	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 4.0605 -1.0917 -5.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -1.3816 -6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -1.7164 -2.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -3.0149 -2.9848 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0351 -1.4448 -4.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.1786 -7.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -3.1433 -4.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -4.1849 -2.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -1.6712 -3.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 -1.5690 -4.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -0.8869 -8.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.3139 -7.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -2.0784 -4.9983 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0600 -4.2493 -5.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 4 3 1 0 4 8 1 6 5 9 1 0 6 12 1 0 6 2 1 0 7 4 1 0 9 3 1 0 10 5 2 0 11 6 2 0 13 7 1 0 14 7 2 0 M RAD 1 13 2 M END	75,239,987	1.427449	1.411573	5.646614	-2.361948	1.836768	4.198717	-20,622.654898
3,898,700	N[C@@H](C/N=C(O)\C=C\C(=O)O)C(=O)O	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 4.0918 -0.4573 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 0.5912 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -0.8732 -2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 0.2627 -3.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8508 -0.8720 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 0.9102 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.0868 -4.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 0.6576 -3.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -1.0636 -2.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -1.1211 -0.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 0.3439 2.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 1.8928 1.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 0.2206 -5.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -0.7059 -4.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 6 1 0 3 9 1 0 4 3 1 0 5 10 1 0 5 1 1 0 6 11 2 0 7 14 1 0 7 4 1 0 4 8 1 6 9 5 2 0 12 6 1 0 13 7 2 0 M END	75,239,988	-0.012319	0.877022	3.107931	-6.879038	-2.778282	4.100756	-20,635.844192
3,898,702	CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)N(C)C	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.2117 -0.3963 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -2.5698 3.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -0.9505 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -1.8990 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -4.1271 3.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -4.3916 5.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -2.4896 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -1.3997 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.2525 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 0.5556 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -0.0196 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 -2.7040 3.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4846 1.6509 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -1.1495 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0717 -0.8601 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -4.0261 3.8506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 2.8116 -0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 15 1 0 5 16 1 0 7 12 1 0 8 7 2 0 9 11 2 0 9 13 1 0 11 14 1 0 12 2 1 6 12 16 1 0 13 10 1 0 14 8 1 1 15 14 1 0 15 10 1 0 15 4 1 0 16 6 1 0 17 13 2 0 M END	75,240,312	-1.385506	-3.547517	0.982216	-5.864053	-1.265329	4.598724	-19,499.505712
3,898,703	N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C1CC1	RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.3773 -0.2490 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4965 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -0.7623 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -0.6613 -1.3123 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4100 -1.9055 -2.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5227 -0.8983 -2.7435 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8188 -2.1275 -2.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8253 -1.3703 -3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -3.2056 -3.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -2.4089 -1.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -2.1804 -4.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -0.8663 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 -3.8753 -3.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -3.3488 -4.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 1 5 4 1 0 6 5 1 0 6 4 1 0 5 7 1 6 7 10 1 1 6 8 1 1 8 12 1 0 9 7 1 0 11 8 2 0 13 9 2 0 14 9 1 0 M END	75,240,407	1.577679	4.514245	4.834328	-6.751145	-0.568718	6.182427	-19,221.456667
3,898,708	COC(=O)[C@@]12C(=O)CC[C@@H](C)[C@@H]1CC=C2C	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.4009 0.0728 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 0.3881 -3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 0.2151 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -1.9609 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 1.7823 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 1.8060 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -2.5095 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -0.5052 0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1073 0.6809 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 0.3367 0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9433 -1.7470 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 -0.1405 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -0.2255 -0.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3532 -2.2713 -1.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5033 -0.3743 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 0.1801 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 5 6 1 0 10 6 1 6 7 4 1 0 8 10 1 0 8 4 1 0 8 1 1 1 9 5 2 0 9 13 1 0 11 13 1 0 11 7 1 0 12 15 2 0 13 12 1 1 13 10 1 0 14 11 2 0 16 3 1 0 16 12 1 0 M END	75,240,593	-0.178411	1.40619	0.861054	-6.065418	-0.865322	5.200096	-19,915.674413
3,898,710	C=C(/C=C/CCCC)[S@H]([O])c1ccccc1	RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4719 -2.3100 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -4.0996 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -1.4282 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.5955 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -1.4156 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2397 -3.5144 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -2.1935 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9116 -3.6704 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6631 -4.0215 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5600 -3.5229 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 -4.3304 -1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -4.6783 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -4.2740 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 -4.8124 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1478 -6.4080 1.5441 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2924 -5.7332 0.4924 S 0 0 1 0 0 0 0 0 0 0 0 0 1 3 1 0 4 3 1 0 5 4 1 0 5 7 1 0 6 9 2 0 8 6 1 0 8 11 2 0 9 12 1 0 10 7 2 0 10 13 1 0 11 14 1 0 13 2 2 0 14 12 2 0 16 14 1 0 16 13 1 0 16 15 1 1 M RAD 1 15 2 M END	75,240,596	-1.179662	3.771306	-2.053819	-6.125283	-0.960562	5.164721	-27,691.846353
3,898,712	COC/C(O)=N\[C@@H](CF)c1ccc(C#N)cc1	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.7552 0.3326 3.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 -1.1493 -3.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -2.8658 -3.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -0.4859 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 -2.1931 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 0.5045 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 -3.0311 -5.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 0.2858 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 -2.3437 -4.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 -0.9989 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -0.2662 -1.2159 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8380 0.9072 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 1.0411 -1.1042 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3601 -3.5896 -5.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 0.6685 -0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 1.8218 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 0.6814 2.9550 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 11 6 1 6 6 13 1 0 7 9 1 0 8 17 1 0 9 3 2 0 9 2 1 0 10 11 1 0 11 15 1 0 12 16 1 0 12 8 1 0 14 7 3 0 15 12 2 0 17 1 1 0 M END	75,240,623	-5.326942	0.538325	5.393314	-6.914413	-1.322473	5.59194	-22,445.182667
3,898,713	CC/C(=C\c1ccc(SC)cc1)CO	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 3.8593 0.9028 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -0.8143 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 0.4491 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -1.8504 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -0.0485 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.4292 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 0.3764 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -1.6827 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -1.8728 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -1.0445 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 -1.1669 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -0.3014 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 -1.9100 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 0.3449 -0.8412 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 10 1 0 5 11 2 0 6 4 2 0 7 5 1 0 7 12 2 0 8 10 2 0 10 9 1 0 11 8 1 0 11 4 1 0 12 6 1 0 13 9 1 0 14 12 1 0 14 2 1 0 M END	75,240,625	-1.997978	-1.260215	0.740339	-5.480373	-0.824505	4.655868	-25,586.871635
3,898,714	CC[C@@]1(C)O[C@@H]1c1ccc(S(C)(=O)=O)cc1	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.4207 0.6861 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -2.4050 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -7.1864 -5.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -0.3206 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -3.0348 -3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -4.6845 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -4.0336 -4.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -5.6938 -2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -3.3486 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -5.3596 -4.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -2.2513 -1.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8253 -1.7624 -0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2471 -6.0393 -6.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -7.7907 -4.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 -2.5979 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -6.6565 -5.3236 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 16 1 0 5 9 2 0 7 10 2 0 7 5 1 0 8 6 2 0 9 6 1 0 11 9 1 6 10 8 1 0 11 12 1 0 11 15 1 0 12 2 1 6 12 4 1 0 12 15 1 0 13 16 2 0 16 14 2 0 16 10 1 0 M END	75,240,627	-2.455525	3.5525	2.015843	-7.047749	-1.197301	5.850448	-29,679.100458
3,898,718	C/C=C/C=C/[C@H](O)[C@@H]1C(=O)O[C@H](C)C[C@H]1O	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 -0.2641 -2.3416 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -3.0127 3.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -2.4837 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.0027 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -2.1540 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -1.6739 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -2.1678 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.3676 2.9726 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1007 -1.8158 -0.8978 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3177 -1.4206 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0561 -2.3862 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6369 -3.8017 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2183 -2.5678 -2.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 -0.2592 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 -4.5911 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 -4.2333 1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 3 4 2 0 5 4 1 0 5 6 2 0 7 8 1 0 8 2 1 6 9 6 1 0 9 11 1 0 10 7 1 0 11 12 1 1 11 10 1 0 12 16 1 0 9 13 1 6 10 14 1 6 15 12 2 0 16 8 1 0 M END	75,240,729	1.424844	0.994174	3.988369	-5.719833	-0.438103	5.28173	-20,924.784277
3,898,722	CC#C[C@H]1C=CC[C@H]1[C@H](O)CC	RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.9059 -0.0144 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 1.1017 -4.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 0.0251 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 0.4985 -3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -1.1275 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 0.0575 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -1.2927 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 0.3304 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 0.0422 -0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8117 1.0747 -1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0581 1.5798 -2.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9834 2.4441 -1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 1 1 0 4 11 1 0 5 7 2 0 9 6 1 6 6 3 3 0 7 9 1 0 8 5 1 0 10 8 1 6 10 9 1 0 11 12 1 1 11 10 1 0 M END	75,240,836	-0.10719	-1.85669	0.94238	-6.47631	0.473478	6.949788	-13,712.891274
3,898,725	CCOC(=O)/C=C/C(=O)c1ncccc1O	RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5080 -0.7447 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.4611 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 -2.6694 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7283 -2.1264 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 -0.8201 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -0.2226 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4446 -2.5603 2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6092 -1.4854 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 -0.7506 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -0.2800 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4272 -1.4203 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 -1.9579 2.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 -0.9449 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -0.1745 -0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -0.8642 2.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 0.4220 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 2 0 4 3 1 0 6 5 2 0 6 10 1 0 8 4 2 0 8 11 1 0 9 11 1 0 9 5 1 0 10 15 2 0 11 12 2 0 12 7 1 0 13 8 1 0 14 9 2 0 16 10 1 0 16 2 1 0 M END	75,240,876	3.670276	-1.317543	-0.294755	-6.612367	-2.356506	4.255861	-21,263.507019
3,898,726	C#CC(=O)C[C@@H]1CCCN1C(=O)OC(C)(C)C	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 7.1545 -3.1939 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -0.4473 -6.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -2.2794 -7.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 -2.7126 -7.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -2.7843 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -4.0780 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -2.8780 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -3.5941 -3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -2.8254 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -2.2933 -2.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8199 -2.3011 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -2.0622 -4.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -1.9535 -6.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -2.6908 -3.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 -1.5250 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -1.2404 -4.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -2.4863 -5.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 13 1 0 4 13 1 0 5 1 3 0 6 7 1 0 8 14 1 0 8 6 1 0 9 11 1 0 10 9 1 1 10 7 1 0 11 5 1 0 11 15 2 0 12 16 2 0 12 14 1 0 13 17 1 0 14 10 1 0 17 12 1 0 M END	75,240,883	-0.375715	-3.192066	-1.523071	-6.367464	-1.559212	4.808252	-21,420.944555
3,898,727	CCO/N=C/CC(=O)c1ccc(F)cc1	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 8.9586 -1.9958 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0352 -0.4806 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 3.7268 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 4.6231 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 3.9169 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 4.8233 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0141 3.4157 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 1.9230 -3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 4.0780 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 4.4651 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 3.9066 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 4.6550 2.8096 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 1.4286 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 4.1448 -3.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 0.0329 -2.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 4 6 1 0 5 10 1 0 6 10 2 0 7 8 1 0 7 11 1 0 8 13 2 0 9 4 2 0 9 3 1 0 10 12 1 0 11 9 1 0 14 11 2 0 15 13 1 0 15 2 1 0 M END	75,240,971	1.734489	-0.857481	1.162329	-6.560665	-1.714317	4.846348	-19,901.628396
3,898,728	c1ccc(C[C@@H]2CN=C(c3ccccc3)O2)cc1	RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 1.7693 1.4942 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -7.2104 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 2.1324 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 0.1468 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -5.9573 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -7.3080 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 1.4252 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.5566 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -4.8019 1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -6.1589 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.6948 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -2.2599 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 0.0725 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -4.8976 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -1.4615 -0.8327 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0822 -3.6917 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -3.6680 -1.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -2.5001 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 3 1 2 0 4 1 1 0 6 2 1 0 7 3 1 0 8 4 2 0 9 5 1 0 10 14 1 0 10 6 2 0 15 11 1 6 11 13 1 0 12 17 1 0 12 15 1 0 13 7 2 0 13 8 1 0 14 9 2 0 15 18 1 0 16 18 1 0 16 14 1 0 17 16 2 0 M END	75,240,989	-0.286602	0.920985	0.574632	-6.266782	-0.927908	5.338874	-20,373.548567
3,898,729	CC(C)(C)O/C(O)=N\[C@@H]1C=C[C@@H]2OC(O)=N[C@@H]21	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3832 -3.5281 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -2.9695 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -3.2421 -2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 2.5419 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 2.7834 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 1.0735 0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7770 1.5149 2.8544 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9082 0.3811 1.7837 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7720 0.5427 2.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 -0.3260 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -2.7943 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 0.8514 -0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -0.1095 1.9437 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.4043 3.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -0.5615 -2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 1.4587 3.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -1.3864 -0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 4 5 2 0 5 7 1 0 6 4 1 0 6 8 1 0 7 16 1 1 8 13 1 6 8 7 1 0 9 14 1 0 9 16 1 0 10 17 1 0 10 12 2 0 11 17 1 0 11 2 1 0 11 1 1 0 6 12 1 6 13 9 2 0 15 10 1 0 M END	75,240,997	-0.438878	-1.69861	-1.103157	-6.245013	0.304768	6.54978	-22,834.852966
3,898,730	C/C=C/[C@H]1O[C@@H]2C[C@H](C)OC(=O)C2=C[C@@H]1O	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.6123 -0.5605 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7603 0.2825 5.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -0.9748 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -0.1370 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 0.2913 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -2.5724 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.1648 4.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0609 -1.7893 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -1.9929 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5198 -0.4978 -0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0539 -0.2838 1.6347 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2869 -2.4197 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -2.1954 -1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -3.6094 3.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.6130 4.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 0.1442 0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 2 0 5 7 1 0 6 8 2 0 7 15 1 0 7 2 1 1 8 12 1 0 9 10 1 0 9 6 1 0 10 4 1 1 10 16 1 0 11 8 1 0 11 5 1 1 12 14 2 0 12 15 1 0 9 13 1 1 16 11 1 0 M END	75,241,006	-1.528134	4.14697	-0.355693	-6.963393	-1.31431	5.649084	-20,891.903271
3,898,732	CCO/N=C/CC(=O)c1ccc(Cl)cc1	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 4.6795 2.7118 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 1.6849 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 -4.9884 4.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -2.7997 4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -4.9989 5.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -2.7953 5.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8428 -2.8576 1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.6575 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -3.8964 3.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -3.8973 6.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -3.9711 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -3.8993 7.8879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.5422 1.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 -4.9023 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 0.4482 1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 4 6 1 0 5 10 1 0 6 10 2 0 7 11 1 0 8 7 1 0 8 13 2 0 9 3 1 0 9 4 2 0 10 12 1 0 11 9 1 0 14 11 2 0 15 13 1 0 15 2 1 0 M END	75,241,011	0.70352	2.073226	0.325484	-6.62053	-1.907518	4.713012	-29,707.570156
3,898,733	CC[C@@H]([C@H](O)c1ccccc1)N(C)N=O	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 3.7150 -3.2095 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -0.0641 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -2.0522 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 1.2226 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 1.9752 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 0.0822 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 1.5810 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -0.3117 3.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 0.4304 2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 -0.6151 1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0220 0.0028 2.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9999 -0.6808 1.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 -0.4551 1.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.8677 3.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -1.0367 3.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 10 3 1 1 3 1 1 0 4 6 2 0 5 7 2 0 5 4 1 0 6 8 1 0 7 9 1 0 9 11 1 0 9 8 2 0 10 11 1 0 11 14 1 1 12 15 2 0 13 10 1 0 13 12 1 0 M END	75,241,032	-0.969594	0.934419	-4.234913	-6.413723	-1.180974	5.232749	-18,739.737701
3,898,736	C#C[C@H](O)[C@@H](C)OCc1ccccc1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.4722 4.0314 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 1.5284 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 3.0361 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 5.3933 6.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 4.2193 6.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 5.5358 5.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 3.1913 5.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 4.5057 4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 2.2194 4.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 1.5398 1.7624 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7201 3.3220 4.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 1.8132 0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0073 1.8460 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 2.5514 2.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 10 2 1 6 3 12 1 0 4 5 2 0 6 4 1 0 7 5 1 0 8 11 1 0 8 6 2 0 9 11 1 0 10 14 1 0 11 7 2 0 12 13 1 1 12 10 1 0 14 9 1 0 M END	75,241,062	2.234394	-0.071952	1.158288	-6.800125	-0.282998	6.517127	-16,763.7581
3,898,737	C#CC(=O)[C@@H](C)OCc1ccccc1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 -1.5488 4.5372 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 1.8286 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 4.2627 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 5.8422 5.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 6.6867 4.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 4.4814 5.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 6.1710 3.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 3.9716 4.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 4.2608 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 3.2260 1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3914 4.8127 3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 3.9384 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 4.2269 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 3.0667 1.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 3 12 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 11 1 0 10 2 1 6 10 14 1 0 11 7 2 0 11 8 1 0 12 10 1 0 13 12 2 0 14 9 1 0 M END	75,241,063	-2.296076	0.393962	2.27552	-6.69128	-1.700712	4.990568	-16,731.032324
3,898,738	CC/C(=C\C(=O)OC)[N][N]C(=O)OC	RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 2.4141 -0.3245 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 3.3700 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4225 1.2846 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -0.2708 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 2.1424 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 1.0939 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 2.1199 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 2.2037 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 1.2763 -0.0841 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8654 1.9462 -1.0223 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0052 1.2241 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 3.3179 -0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 3.2725 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 1.0949 -1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 4 1 1 0 5 7 1 0 5 6 2 0 6 9 1 0 6 4 1 0 7 11 2 0 8 12 2 0 10 8 1 0 10 9 1 0 13 7 1 0 14 3 1 0 14 8 1 0 M RAD 2 9 2 10 2 M END	75,241,067	0.697592	-1.01545	-0.430144	-6.827337	-2.615014	4.212322	-19,658.025923
3,898,739	[H]/N=C(/O)[N][N]/C(=C/C(=O)OCC)CCC	RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 0.6383 -2.3456 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 3.3589 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -2.2157 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 1.9572 2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -1.0243 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -0.2914 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.9374 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 0.4994 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -2.2418 -3.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7534 -1.9243 -4.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -1.7820 -2.1252 N 0 0 0 0 0 2 0 0 0 0 0 0 5.9707 -1.3331 -2.5946 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1960 0.5921 1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -3.4320 -3.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 1.1281 1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0123 -0.9793 -3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 5 7 1 0 5 3 1 0 6 8 1 0 7 6 2 0 8 13 2 0 8 15 1 0 9 12 1 0 10 16 1 0 10 9 2 0 11 7 1 0 12 11 1 0 14 9 1 0 15 4 1 0 M RAD 2 11 2 12 2 M END	75,241,068	0.309431	0.709063	0.794167	-6.840942	-2.884407	3.956535	-20,186.980009
3,898,740	CC[C@@H]1C[C@@]2(C)Nc3ccccc3N2C1=O	RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 3.2941 -1.3922 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 2.5863 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 0.0750 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 2.0601 6.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 0.6949 6.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 2.9955 5.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 0.2162 4.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 2.1931 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.6741 0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0714 2.5240 3.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 1.1483 3.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 0.0475 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 2.2990 1.8590 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2856 3.2155 2.7617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.9797 2.4395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -1.0658 1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 9 3 1 1 5 4 2 0 6 4 1 0 7 5 1 0 8 13 1 0 9 8 1 0 9 12 1 0 10 6 2 0 11 10 1 0 11 7 2 0 12 16 2 0 12 15 1 0 13 2 1 6 13 15 1 0 13 14 1 0 14 10 1 0 15 11 1 0 M END	75,241,072	1.964359	3.679498	-1.104579	-5.251797	-0.146941	5.104856	-18,769.537675
3,898,742	CC[C@H]1C[C@]2(C)Nc3ccccc3CN2C1=O	RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 2.4731 2.8475 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -1.3332 2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 2.1222 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -5.0915 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -4.6180 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -4.2962 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3905 -3.3713 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 0.8545 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 -2.1999 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.4518 0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6685 -3.0384 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -2.5663 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 0.2605 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 -0.6938 1.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1319 -1.2864 1.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -0.8837 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 0.2916 -2.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 4 5 2 0 5 7 1 0 6 11 2 0 6 4 1 0 9 16 1 0 9 11 1 0 10 3 1 1 10 8 1 0 11 12 1 0 12 15 1 0 12 7 2 0 13 16 1 0 13 10 1 0 14 8 1 0 14 15 1 0 14 2 1 1 16 14 1 0 17 13 2 0 M END	75,241,126	-0.017177	-0.305263	4.146519	-5.458604	-0.043538	5.415066	-19,839.493126
3,898,744	CCCCN1C[C@@H](O)[C@@H](Cl)[C@H]1CC(C)C	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.5068 2.3836 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 4.0626 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 2.5020 5.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 1.7069 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 1.6611 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 0.9825 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 2.3814 4.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -0.2064 3.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 2.6658 4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 2.1432 3.6967 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8441 0.3997 4.7709 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8111 1.8810 4.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3009 2.9968 5.6891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 0.9023 2.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 0.1765 6.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 9 1 0 4 5 1 0 5 6 1 0 6 14 1 0 8 11 1 0 9 7 1 0 9 3 1 0 10 12 1 0 10 7 1 1 11 15 1 1 12 11 1 0 12 13 1 1 14 10 1 0 14 8 1 0 M END	75,241,254	-0.910064	-0.493122	-1.90303	-5.817794	0.538785	6.35658	-28,895.597828
3,898,745	C=C[C@@H]1CCC[C@@H]1C(=O)c1ccc(OC)cc1	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.6897 -0.7045 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1811 -1.0339 -5.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 0.2671 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 3.1547 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 2.5311 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 1.9641 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 0.6275 -3.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -0.3111 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 0.1009 -4.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 -0.8375 -2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 0.9926 0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0935 0.4335 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -0.6391 -3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 0.8304 0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9826 1.0411 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 1.7372 -1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1469 -1.2011 -4.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 3 1 2 0 11 3 1 6 4 5 1 0 6 4 1 0 7 12 2 0 9 13 2 0 9 7 1 0 10 8 2 0 11 5 1 0 12 8 1 0 12 15 1 0 13 10 1 0 14 11 1 0 14 6 1 0 14 15 1 6 16 15 2 0 17 13 1 0 M END	75,241,257	2.76962	-1.061766	-1.188948	-6.223244	-1.262608	4.960635	-19,941.931582
3,898,746	CC[C@@H](C)C(=O)OC[C@H]1CCN2CCC[C@H]12	RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 9.7516 -2.8045 -2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6904 -1.4159 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3006 -1.3455 -2.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5242 5.5795 -5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 5.1649 -4.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 2.0835 -5.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 5.1188 -6.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 2.6395 -6.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 1.8503 -2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2107 -1.1087 -1.5731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3790 2.6684 -3.8173 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7996 4.0648 -4.1174 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7325 0.3348 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 3.8813 -5.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0536 1.2287 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 0.5087 -2.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 10 1 0 4 5 1 0 12 5 1 6 6 11 1 0 7 4 1 0 8 14 1 0 8 6 1 0 9 16 1 0 10 2 1 1 11 9 1 1 12 11 1 0 13 10 1 0 13 15 2 0 14 7 1 0 14 12 1 0 16 13 1 0 M END	75,241,271	0.577582	-0.582354	-1.776852	-5.540238	0.427219	5.967457	-19,441.002937
3,898,748	C=CCN1C[C@@H](OC)[C@H]1[C@H](Cl)CC(C)C	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.1443 3.3191 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 2.6905 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 4.8068 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -2.8593 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 2.2162 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 0.8615 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 2.6459 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -1.2289 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 3.4489 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 1.2900 0.7869 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3935 -1.0075 1.6991 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1372 0.5119 1.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6024 1.4869 2.0297 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 0.1905 0.6979 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 -1.4816 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 9 1 0 5 6 1 0 5 1 2 0 7 10 1 0 8 11 1 0 9 7 1 0 10 12 1 0 10 13 1 1 12 11 1 0 14 6 1 0 14 8 1 0 12 14 1 6 15 4 1 0 11 15 1 6 M END	75,241,336	-2.299455	-1.570324	-0.027443	-6.087187	0.296604	6.383791	-28,861.178079
3,898,751	CCCCCCC[C@H]1O[C@@H]1COC(C)=O	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.8844 -0.3912 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1673 -2.0445 -4.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -0.6497 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 0.6302 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 0.3773 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 1.6540 -2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 1.3948 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 2.6742 -3.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5485 1.2872 -4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1289 -1.0038 -5.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 2.5255 -3.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3624 1.2696 -3.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1321 -1.1951 -5.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4584 0.1964 -4.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5837 1.7760 -2.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 14 1 0 12 9 1 6 10 2 1 0 10 14 1 0 11 8 1 1 11 15 1 0 12 11 1 0 12 15 1 0 13 10 2 0 M END	75,241,480	0.060931	0.886472	-0.405048	-7.137546	0.299325	7.436872	-18,944.190694
3,898,752	C=C(CO)[C@@H]1CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.7803 0.0372 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 4.4420 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 2.4409 -3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 5.8231 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 5.5763 -2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 4.5631 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 1.2164 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 2.2333 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -1.0051 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.0081 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 4.5205 -1.6233 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3139 0.9105 -0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6204 3.3794 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 2.2538 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 3.1461 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5634 -0.3873 -0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 2.2054 -0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 11 2 1 6 4 6 1 0 5 4 1 0 5 11 1 0 6 13 2 0 8 12 1 0 9 10 1 0 10 1 2 0 12 7 1 0 12 10 1 1 13 14 1 0 14 7 1 0 15 3 1 6 15 11 1 0 15 13 1 0 15 8 1 0 16 9 1 0 17 14 2 0 M END	75,241,507	-2.881656	1.202075	1.432659	-6.258619	-0.998658	5.259961	-20,007.222391
3,898,753	C=C(C)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C=C2CO	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.4596 -1.1360 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -0.5523 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 3.0067 -3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 0.6901 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 2.0607 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 5.1553 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 5.3577 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 2.1362 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 3.4631 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -0.3781 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 3.8157 -2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 0.6894 -0.7510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4696 4.0249 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 6.0340 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 3.0786 -0.9684 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1247 3.1941 2.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 7.2550 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 3 11 1 0 4 12 1 0 15 5 1 6 5 4 1 0 6 11 2 0 6 14 1 0 7 13 2 0 9 16 1 0 10 2 1 0 12 8 1 0 12 10 1 1 13 9 1 0 14 7 1 0 15 11 1 0 15 8 1 0 15 13 1 0 17 14 2 0 M END	75,241,508	0.122726	-3.530305	0.073679	-6.375628	-1.646289	4.729339	-19,973.978544
3,898,755	CC(C)[C@H](O)COC(=O)c1ccccc1	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.6307 0.2188 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 1.7273 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 1.1046 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 2.4037 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 0.0217 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.6196 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 0.2327 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.8796 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 1.4063 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.5354 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.1732 0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5161 1.8243 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 2.2657 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 2.9459 2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 0.7121 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 4 2 0 4 6 1 0 5 3 1 0 5 7 2 0 7 10 1 0 9 1 1 0 10 6 2 0 10 12 1 0 11 9 1 0 11 8 1 0 12 14 2 0 11 13 1 1 15 12 1 0 15 8 1 0 M END	75,241,516	-0.997743	-1.815645	1.377781	-6.949788	-1.390502	5.559286	-18,846.578715
3,898,756	C[C@H](NCCC[C@H](N)C(=O)O)C(=O)O	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.2191 -0.5915 -4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 2.9640 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 3.9919 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 1.5114 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 -0.1775 -3.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2619 5.4643 -1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1783 -0.3280 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 5.7586 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 5.7648 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 1.2169 -2.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 -1.3949 -2.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 0.8386 -3.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 5.8083 -3.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 5.8999 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 3 6 1 0 3 2 1 0 4 2 1 0 5 7 1 0 5 10 1 0 6 9 1 1 7 11 2 0 8 14 1 0 8 6 1 0 10 4 1 0 12 7 1 0 13 8 2 0 M END	75,241,595	-1.431232	2.116925	3.938917	-6.819173	0.28572	7.104893	-19,725.528397
3,898,757	N[C@@H](Cc1ccc(-n2ncnn2)cc1)C(=O)O	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.0853 0.4088 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 -0.4665 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.8805 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -1.7668 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 2.0582 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -5.3396 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.6439 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -1.9644 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 2.8926 1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1998 2.3650 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 4.2979 0.8533 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -4.8628 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -4.3803 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -3.5595 -0.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -3.2887 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 2.9759 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 1.1559 2.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 3 1 1 0 3 8 2 0 4 2 2 0 5 9 1 0 6 13 2 0 7 5 1 0 7 2 1 0 8 4 1 0 9 10 1 0 10 17 1 0 10 16 2 0 9 11 1 6 12 6 1 0 14 12 2 0 14 15 1 0 15 8 1 0 15 13 1 0 M END	75,241,634	-0.061783	0.232837	-1.623157	-6.914413	-1.899355	5.015058	-22,091.442506
3,898,758	[NH][C](O)[C@H](CS)NCP(=O)(O)O	RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 2.5861 -0.7615 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -2.3404 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -1.8056 -0.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5144 -2.5551 -1.5624 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6154 -2.2655 -2.7955 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2212 -2.8213 0.4602 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 -3.5799 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -4.6110 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 -4.5950 3.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 -3.3193 3.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 -3.7138 2.6306 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.6136 -0.8672 S 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 3 1 1 1 3 6 1 0 4 5 1 0 4 7 1 0 4 3 1 0 6 2 1 0 8 11 1 0 11 9 1 0 11 10 2 0 12 1 1 0 M RAD 2 4 2 5 2 M END	75,241,667	-1.825344	-1.149195	2.992807	-6.797404	0.258508	7.055912	-35,620.25813
3,898,759	CC[C@@H](C)[C@H](NCP(=O)(O)O)[C]([NH])O	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 2.0249 0.4466 -3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -2.6109 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -0.1813 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 -0.1123 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -1.3935 -1.2045 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3697 -1.0367 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7075 -2.1052 0.5742 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2034 -2.2018 1.7369 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5020 -0.9438 -1.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -3.0247 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 1.0783 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -1.4062 -2.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 0.2155 -3.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 -0.0323 -2.2642 P 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 5 2 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 10 1 0 7 8 1 0 9 4 1 0 6 9 1 6 13 14 2 0 14 12 1 0 14 11 1 0 14 4 1 0 M RAD 2 7 2 8 2 M END	75,241,668	0.25049	2.824653	-3.094191	-6.802846	0.710217	7.513063	-27,994.529085
3,898,760	CC(C)C[C@H](NCP(=O)(O)O)[C]([NH])O	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.3248 -0.6691 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 0.8733 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -0.2033 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -2.2896 2.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 0.3592 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -0.6985 0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8962 0.4126 -0.3095 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8101 1.2667 -0.0892 N 0 0 0 0 0 2 0 0 0 0 0 0 5.5668 -1.1136 1.4222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.4283 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 -2.8341 1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 -1.4899 3.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 -4.0112 3.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -2.7925 3.1258 P 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 4 14 1 0 5 3 1 0 5 2 1 0 6 9 1 0 6 3 1 1 7 10 1 0 7 8 1 0 7 6 1 0 9 4 1 0 11 14 1 0 14 12 1 0 14 13 2 0 M RAD 2 7 2 8 2 M END	75,241,669	0.013588	0.437952	0.133329	-6.650463	0.585045	7.235507	-27,994.650744
3,898,764	CCOP(=O)(CN[C@@H](C)C(=O)O)OCC	RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 1.8585 1.9950 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5848 0.7254 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 1.3282 4.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 1.3591 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 0.6199 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -0.6731 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 0.1710 3.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6905 -0.0585 3.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 0.4482 1.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.3148 2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 -0.7099 4.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -1.2551 -1.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 1.2287 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 0.1706 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.2246 -0.7582 P 0 0 0 0 0 0 0 0 0 0 0 0 4 13 1 0 4 1 1 0 5 2 1 0 5 14 1 0 6 9 1 0 7 8 1 0 7 3 1 1 8 11 1 0 9 7 1 0 10 8 2 0 12 15 2 0 13 15 1 0 15 14 1 0 15 6 1 0 M END	75,241,757	-0.24978	1.758463	2.129255	-6.421887	-0.062586	6.359301	-29,605.645302
3,898,765	CCOP(=O)(CN[C@@H](C)[C]([NH])O)OCC	RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 3.1728 0.0691 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 -1.4021 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -5.1529 -3.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -0.7931 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 -0.8910 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -2.6729 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -5.1388 -2.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2323 -6.4161 -1.3871 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6400 -7.5388 -1.4492 N 0 0 0 0 0 2 0 0 0 0 0 0 4.2811 -3.9918 -1.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -6.2773 -0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 0.0419 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -1.6897 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -1.7267 -0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 -1.3311 -0.7795 P 0 0 0 0 0 0 0 0 0 0 0 0 7 3 1 6 4 1 1 0 5 2 1 0 6 10 1 0 6 15 1 0 7 8 1 0 7 10 1 0 8 9 1 0 8 11 1 0 12 15 2 0 13 4 1 0 14 5 1 0 15 14 1 0 15 13 1 0 M RAD 2 8 2 9 2 M END	75,241,841	-1.117333	3.69313	0.298393	-6.870875	0.76464	7.635515	-29,064.166931
3,898,767	CCC[C@@H](CC(=O)O)c1cccc(F)c1	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.6989 -0.6452 2.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.8882 2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3328 -1.0515 4.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.2051 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -1.0801 3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 0.0846 5.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.1699 3.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 1.0079 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.0092 1.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1129 0.0271 3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 1.1767 5.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 0.7569 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 2.2884 5.8845 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 -0.2389 -1.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 1.7479 -1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 2 0 9 4 1 1 4 2 1 0 5 3 1 0 7 11 2 0 8 9 1 0 9 10 1 0 10 5 2 0 10 7 1 0 11 6 1 0 11 13 1 0 12 8 1 0 14 12 2 0 15 12 1 0 M END	75,242,016	1.369641	1.289663	1.908661	-6.704885	-0.42994	6.274945	-19,499.961054
3,898,768	C[C@@H](CC(=O)O)c1ccc(C#N)cc1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.2180 1.0136 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -1.2986 -4.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -0.4628 -4.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -1.0061 -3.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.1751 -2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.4261 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -1.3167 -6.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -0.1492 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9322 -1.0255 -4.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.4386 -2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -1.8896 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -1.5534 -7.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -1.8263 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -2.3889 -0.5400 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 11 1 0 7 9 1 0 8 1 1 1 8 6 1 0 9 2 1 0 9 3 2 0 10 8 1 0 11 13 2 0 12 7 3 0 14 11 1 0 M END	75,242,059	3.692948	1.888266	0.932532	-7.349795	-1.806836	5.542959	-17,170.134232
3,898,769	C[C@@H](CC(=O)O)c1ccc(Cl)cc1Cl	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.0357 -0.0993 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 0.9064 4.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 0.7585 2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 1.7069 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 0.5454 4.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 0.3675 0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5307 0.7963 4.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 0.5037 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 0.4075 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.4986 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 0.9719 6.4863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 0.0954 1.8107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 1.8252 -2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 0.8552 -1.8693 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 6 1 0 5 7 1 0 6 8 1 0 7 11 1 0 8 9 1 0 8 3 2 0 9 5 2 0 10 4 1 0 12 9 1 0 13 10 2 0 14 10 1 0 M END	75,242,060	-0.737843	-0.655752	3.237595	-7.020537	-1.044917	5.97562	-39,672.510949
3,898,770	CC[C@@H](CC(=O)O)c1ccc([N+](=O)[O-])cc1	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 3.2830 -0.8278 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -0.3270 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -0.4367 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 1.2608 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 -0.7171 2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 0.9966 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.4350 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 0.8763 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8974 0.5552 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 0.0078 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 1.9186 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 -0.2814 2.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.3468 2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 3.0636 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1884 -1.1643 2.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8336 0.3772 1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 8 2 1 1 3 5 2 0 4 6 1 0 4 9 2 0 6 10 2 0 8 9 1 0 8 7 1 0 9 3 1 0 10 12 1 0 10 5 1 0 11 7 1 0 11 13 2 0 12 15 1 0 14 11 1 0 16 12 2 0 M CHG 2 12 1 15 -1 M END	75,242,061	-0.574903	1.419319	-1.700675	-7.472246	-2.58236	4.889886	-21,294.601757
3,898,771	CC[C@@H](CC(=O)O)c1ccc(C#N)cc1	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 3.0615 -0.3871 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 0.1507 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.4921 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 0.9207 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -1.5879 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.8078 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -0.0649 -2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 -0.1237 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 -0.2330 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -0.5697 -1.1477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7374 -0.4469 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.8880 -3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1404 -0.0342 -1.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -1.6723 -4.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -0.7090 -4.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 2 0 4 6 1 0 4 9 2 0 6 11 2 0 10 7 1 6 8 9 1 0 9 3 1 0 10 2 1 0 11 10 1 0 11 5 1 0 12 7 1 0 13 8 3 0 14 12 2 0 15 12 1 0 M END	75,242,062	-2.82536	2.21128	3.566005	-7.328026	-1.79323	5.534796	-18,239.932482
3,898,772	CCCOC(=O)C[C@H](CCC)c1ccccc1	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.1894 -5.2406 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 3.2220 5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -4.6379 2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 2.2863 4.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -5.2402 6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -4.3871 6.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -5.3608 5.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -3.1890 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 -3.6615 5.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -4.6326 4.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 0.8842 4.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 -1.4818 3.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -3.7714 4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -2.9956 3.1513 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2648 -0.6155 4.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -0.5059 5.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 0.0285 3.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 8 1 0 4 2 1 0 5 6 2 0 7 5 1 0 14 8 1 1 9 6 1 0 10 13 1 0 10 7 2 0 11 4 1 0 12 15 1 0 13 9 2 0 14 12 1 0 14 13 1 0 15 16 2 0 17 15 1 0 17 11 1 0 M END	75,242,155	-0.953862	0.458548	-1.304366	-6.394675	0.068028	6.462704	-20,009.054814
3,898,773	CN(C)C(=O)[C@H](N)Cc1ccc(O)c(O)c1	RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.2252 0.1281 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -0.5602 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 1.3999 3.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 1.2881 3.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 0.5943 3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 -0.4891 4.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 0.5117 3.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.1210 2.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3056 0.2911 4.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -0.6086 4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 0.0756 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.5606 2.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.1361 0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6408 0.1332 4.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9709 -1.5649 5.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4101 3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 13 1 0 3 4 2 0 3 7 1 0 4 9 1 0 5 7 1 0 6 10 1 0 7 6 2 0 8 5 1 0 9 14 1 0 9 10 2 0 10 15 1 0 11 8 1 0 11 16 2 0 8 12 1 1 13 11 1 0 M END	75,242,292	0.770185	-0.045084	-2.307302	-5.54568	0.081634	5.627314	-20,788.501648
3,898,774	CC(C)(C)OC(=O)[C@@H]1CCC[C@H]2O[C@H]21	RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 3.7033 1.5411 3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 3.1375 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 3.4309 3.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 0.9111 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 0.8969 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 -0.4783 -2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -0.0249 0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2030 -1.6103 -1.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5728 -1.3977 -0.4622 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8273 0.5991 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 2.4244 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 0.2357 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -2.0129 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 1.6089 1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 5 1 0 5 7 1 0 6 4 1 0 8 6 1 6 7 10 1 6 8 13 1 0 8 9 1 0 9 7 1 0 10 14 1 0 11 3 1 0 11 1 1 0 12 10 2 0 9 13 1 6 14 11 1 0 M END	75,242,304	-0.412028	2.350534	0.817204	-7.001489	0.244902	7.246392	-17,841.765934
3,898,776	CC(=O)O[C@@H]1C[C@@]2(C(C)C)CC[C@]1(C)O2	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 4.1912 1.0453 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -0.4670 -2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -3.3734 3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -4.9261 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -3.4273 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 -1.9316 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -1.3652 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.2226 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -2.9419 3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -2.8601 1.8181 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6243 -3.5508 0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8438 -1.4374 -0.0570 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 -2.4506 4.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -3.1916 2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -2.6057 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 5 11 1 0 6 12 1 0 6 5 1 0 7 10 1 0 8 1 1 0 9 3 1 0 9 13 2 0 10 14 1 6 11 4 1 1 11 10 1 0 12 8 1 6 12 7 1 0 14 9 1 0 15 12 1 0 15 11 1 0 M END	75,242,318	0.17777	-0.454602	-0.795322	-6.900807	0.397286	7.298093	-18,912.289889
3,898,777	CCCC(=O)O[C@@H]1C[C@@]2(C(C)C)CC[C@]1(C)O2	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.2435 2.5642 -3.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 -2.1443 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1736 -0.5067 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 3.6785 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 1.4517 -2.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 1.6005 -1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5627 2.2972 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0596 0.8513 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 0.0534 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1715 -0.8835 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 1.5017 -2.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8501 1.3370 -2.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 2.3210 -1.3603 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8809 0.2745 -0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0191 0.8283 -3.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 1.7254 -1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4410 1.4352 -0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 10 1 0 5 6 1 0 7 8 1 0 7 13 1 0 8 14 1 0 9 14 1 0 10 3 1 0 11 9 1 0 11 16 1 1 11 13 1 0 12 6 1 0 12 16 1 0 13 4 1 1 13 17 1 0 14 17 1 0 14 10 1 1 15 12 2 0 M END	75,242,319	0.581058	0.310725	0.402039	-6.900807	0.40545	7.306257	-21,051.87138
3,898,780	COC(=O)[C@@H](OC)[C@H](O)c1ccco1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.9078 -0.7483 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 2.0363 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 3.5997 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 3.6762 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 2.9892 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 3.1034 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 2.9031 0.7316 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2346 1.4479 0.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6959 1.3254 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 3.2392 1.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 0.6767 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 0.6500 1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 2.0453 -1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 2.6786 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 13 1 0 3 4 1 0 5 3 2 0 6 4 2 0 7 6 1 0 7 10 1 1 8 7 1 0 8 12 1 1 9 8 1 0 9 11 2 0 13 9 1 0 14 5 1 0 14 6 1 0 M END	75,242,333	-1.044758	-0.870959	-1.749488	-5.942966	0.021769	5.964736	-19,762.295384
3,898,782	CCOC(=O)C1=C(CC)/C=C\C=C/C=C\1	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.4672 -0.6815 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 5.5632 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -0.2471 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 4.9578 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 0.4564 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 1.7973 -2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 -0.4155 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 2.6335 -2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -0.3331 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 2.6477 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 0.5447 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.9000 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 2.7507 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 2.3958 0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 4.0249 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 1 0 6 5 2 0 7 9 2 0 7 5 1 0 8 10 2 0 8 6 1 0 9 11 1 0 10 12 1 0 11 3 1 0 12 11 2 0 12 13 1 0 13 14 2 0 15 13 1 0 15 4 1 0 M END	75,242,351	0.435852	0.438188	-1.08652	-5.790583	-1.477578	4.313005	-17,834.5748
3,898,786	CC[C@H]1[C@@H]2C=CC=C[C@@H]2[C@@H]1CO	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 2.1205 1.1297 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -0.0491 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 -3.1923 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -3.8942 -2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -2.5459 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -4.0158 -2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -2.1359 -2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.2546 -1.0801 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8672 -2.4571 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8963 -3.4421 -1.2259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8921 -2.2505 -1.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2450 -1.0082 -2.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 4 6 2 0 4 3 1 0 9 5 1 6 10 6 1 6 11 7 1 6 8 9 1 0 8 2 1 1 10 9 1 0 11 10 1 0 11 8 1 0 12 7 1 0 M END	75,242,415	-0.354305	-1.051636	1.205408	-5.559286	-0.680285	4.879001	-13,713.435054
3,898,787	C=C[C@@H](C[C@@H](C)O)/N=C(\O)OC(C)(C)C	RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 1.6607 -2.3516 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.8454 -2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 2.0651 3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -0.0280 3.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 2.2248 4.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -1.2758 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 1.1038 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 0.8029 -2.3786 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1102 0.0707 -0.4146 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6882 1.2443 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 1.4752 3.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 0.5411 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 0.6751 -3.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 1.6299 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 1.7430 1.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 8 2 1 6 9 7 1 1 8 7 1 0 9 6 1 0 9 12 1 0 10 15 1 0 11 3 1 0 11 4 1 0 11 5 1 0 12 10 2 0 13 8 1 0 14 10 1 0 15 11 1 0 M END	75,242,467	1.150131	2.181755	2.142322	-6.421887	0.721102	7.142989	-19,380.154209
3,898,788	C[C@H]1C[C@@H]2C=CC[C@H](O1)N2C(=O)OC(C)(C)C	RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7466 0.3615 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 3.4804 -4.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 5.2084 -2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 3.4500 -3.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 0.0114 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -0.8066 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 1.4631 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -0.5436 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 0.3084 0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4690 -0.3239 -0.6964 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1309 1.8627 0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8613 1.6381 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 3.7615 -3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 1.1220 -0.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.9423 -3.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 1.6733 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 2.9912 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 2 13 1 0 4 13 1 0 6 5 2 0 7 5 1 0 10 8 1 1 8 9 1 0 10 6 1 0 11 16 1 0 11 7 1 1 12 17 1 0 12 14 1 0 13 3 1 0 13 17 1 0 14 10 1 0 14 11 1 0 15 12 2 0 16 9 1 0 M END	75,242,469	-0.048776	0.24715	1.525784	-6.408281	0.462594	6.870875	-21,455.244921
3,898,791	CCO/C(O)=C(/C)P(=O)(OCC)OCC	RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 7.9370 0.2819 -3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -0.2976 -3.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 3.9055 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -1.0081 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 -0.7027 -2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -0.2681 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 2.9993 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -0.4841 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 -1.0571 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -2.0358 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 1.9585 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -0.7655 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 0.6223 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 1.6123 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 1.0141 -0.9594 P 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 6 1 0 5 12 1 0 7 14 1 0 7 3 1 0 8 4 1 0 9 8 2 0 9 10 1 0 11 15 2 0 12 9 1 0 13 6 1 0 13 15 1 0 15 8 1 0 15 14 1 0 M END	75,242,563	-1.476894	-2.537802	-0.857934	-5.962014	0.356469	6.318484	-29,168.141322
3,898,793	C=C[C@H](O)[C@H](O)CNC	RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 5.0278 -1.4884 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 4.4868 -3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -0.6812 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 2.2319 -2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -0.0728 -1.8324 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1583 1.4589 -1.6662 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8906 3.6594 -2.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.3285 -3.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 1.8840 -1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 1 2 0 4 7 1 0 4 6 1 0 5 3 1 0 5 6 1 0 5 8 1 6 6 9 1 6 M END	75,242,630	0.417138	-2.686661	-0.865314	-5.66541	-0.043538	5.621872	-12,016.705405
3,898,798	CCOC(=O)/C=C/[C@]1(O)C[C@H]2C=C[C@@H]1O2	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 5.7648 -3.6139 -3.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -2.4250 -3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8629 4.7874 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 4.8635 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 0.5213 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 1.1348 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2873 2.3667 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 3.4039 1.8611 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2737 3.5345 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6296 -0.7645 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 2.4370 -0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1826 -1.3799 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 2.9242 -1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -1.1772 -3.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 3.1784 1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 14 1 0 3 8 1 0 4 3 2 0 5 6 2 0 6 11 1 0 8 7 1 6 9 4 1 1 9 15 1 0 10 5 1 0 10 12 2 0 11 13 1 6 11 9 1 0 11 7 1 0 14 10 1 0 15 8 1 0 M END	75,242,865	2.499396	0.288936	-1.286073	-6.642299	-1.088455	5.553844	-19,821.444782
3,898,799	COC(=O)/C=C(/C)CCCCCl	RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.7748 1.9514 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 2.8342 5.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 0.3998 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 1.4563 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 0.2800 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 1.1040 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 2.2784 2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 1.5376 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 2.0297 3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9183 2.3432 -0.5047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 1.1544 3.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 2.9510 4.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 3 5 1 0 4 3 1 0 4 6 1 0 5 8 1 0 7 9 1 0 8 7 2 0 9 12 1 0 10 6 1 0 11 9 2 0 12 2 1 0 M END	75,243,054	-3.250477	-0.592253	0.614952	-7.178363	-1.208185	5.970178	-26,194.858322
3,898,800	O=C1C=C[C@@H]2C=C[C@H]1C[C@@H]2OCc1ccccc1	RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 3.0621 -3.6677 5.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -4.4732 4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -2.3069 4.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 -3.9218 3.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 -1.7579 3.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -2.8418 -3.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 -2.6066 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -4.7892 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -5.2471 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9160 -2.3071 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -1.9381 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -2.5576 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -3.3612 -1.7182 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6452 -2.9078 -1.7391 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8137 -4.4275 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -2.4039 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 -4.9408 -1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -2.8805 0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 7 2 0 13 6 1 6 7 14 1 0 8 9 2 0 11 12 1 0 12 4 2 0 12 5 1 0 13 8 1 0 13 16 1 0 14 15 1 0 14 10 1 1 15 17 2 0 15 9 1 0 16 10 1 0 16 18 1 1 18 11 1 0 M END	75,243,055	-2.717837	2.445931	-0.013671	-6.250455	-1.439482	4.810973	-20,945.320179
3,898,801	CC1=NC(=O)C2=C[C@H](CN)C=CC2=N1	RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.9285 0.0835 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 2.3354 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 2.3541 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -0.1627 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2950 1.0918 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -0.0607 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 1.0706 0.1022 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1292 -0.1446 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 1.1180 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -1.4043 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1812 -0.0691 1.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 1.1689 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -1.2609 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -2.5040 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 7 1 0 3 2 2 0 3 9 1 0 6 13 2 0 7 4 1 0 7 5 1 1 8 4 2 0 8 10 1 0 9 8 1 0 10 14 2 0 11 5 1 0 12 9 2 0 12 6 1 0 13 10 1 0 M END	75,243,074	3.916673	4.91932	1.476607	-6.370185	-2.832705	3.53748	-17,065.072631
3,898,802	C=C[C@@H](CC=O)CC(=O)OC(C)(C)C	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 3.8917 -3.7284 -2.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 2.4824 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 1.2355 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 3.3053 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -2.7863 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -1.9339 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -1.1757 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -0.3210 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -1.7594 -1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9320 0.1634 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 2.0743 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -0.4474 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -0.4058 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 1.3311 -1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 3 11 1 0 4 11 1 0 5 9 1 0 6 7 1 0 9 8 1 1 8 10 1 0 9 6 1 0 10 13 2 0 11 2 1 0 12 7 2 0 14 11 1 0 14 10 1 0 M END	75,243,120	1.656579	0.24989	-0.097832	-6.753866	-0.568718	6.185148	-17,841.761514
3,898,803	C=CC[C@H](O)C[C@@H](C=C)CC(=O)OC(C)(C)C	RDKit 3D 17 16 0 0 1 0 0 0 0 0999 V2000 4.8780 -5.1442 4.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 0.7045 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -1.4118 5.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -0.1304 7.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 1.0343 6.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -4.5346 3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 0.0145 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -3.5888 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.7164 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 0.4389 3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.2099 2.2956 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0252 -2.0871 2.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5832 -0.2706 4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 -0.0647 6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 -1.7229 3.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -1.3356 5.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 0.4048 5.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 3 14 1 0 6 1 2 0 7 11 1 0 8 12 1 0 8 6 1 0 11 9 1 1 9 12 1 0 10 13 1 0 11 10 1 0 12 15 1 1 13 17 1 0 13 16 2 0 14 5 1 0 14 4 1 0 17 14 1 0 M END	75,243,121	-2.848186	1.079064	-0.040163	-6.427329	0.029933	6.457262	-21,050.394053
3,898,805	C[C@]12C=C[C@](c3ccccc3)(O1)c1ccccc12	RDKit 3D 18 21 0 0 1 0 0 0 0 0999 V2000 1.3354 0.0789 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -2.6829 5.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 -2.1550 5.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -2.5371 5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 3.6351 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 3.2257 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -1.4888 4.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -1.8673 4.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 2.6917 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 1.8576 3.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.6633 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 -1.0599 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -1.3398 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 1.3541 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.9442 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 0.0431 0.4288 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7038 -0.6037 2.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 -0.7359 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 6 2 0 6 10 1 0 7 3 1 0 8 4 2 0 9 14 2 0 9 5 1 0 11 16 1 0 11 12 2 0 12 17 1 0 13 7 2 0 13 8 1 0 14 15 1 0 15 10 2 0 16 1 1 6 16 14 1 0 16 18 1 0 17 15 1 0 17 13 1 1 18 17 1 0 M END	75,243,126	0.87946	0.448875	-0.758661	-5.929361	-0.533343	5.396018	-19,902.6207
3,898,806	CC(C)(O[Si](C)(C)C)[C@@H]1CC[C](O)[N]1	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.3122 0.1076 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 1.8281 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -2.6490 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -0.8416 -2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 0.2873 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 0.3249 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -1.1296 3.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 0.2887 2.2368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1192 -1.6967 3.1938 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7414 0.4116 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.9687 2.6901 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8408 -2.9416 3.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -0.5676 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 -0.8967 -1.3579 Si 0 0 0 0 0 4 0 0 0 0 0 0 1 10 1 0 2 10 1 0 4 14 1 0 5 14 1 0 6 7 1 0 8 11 1 0 8 6 1 0 9 7 1 0 9 12 1 0 8 10 1 6 11 9 1 0 13 10 1 0 14 3 1 0 14 13 1 0 M RAD 2 9 2 11 2 M END	75,243,128	3.008143	0.603792	0.078702	-6.508963	0.968725	7.477689	-24,176.405079
3,898,807	CN(C)[C@@H]1[C@H](O)[C@@H](O)C(=O)OC1(C)C	RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.0157 -0.4944 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -0.3453 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 2.5186 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 3.4971 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 1.2084 0.6846 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0927 -0.1516 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8907 1.1248 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0853 -1.2549 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -0.1865 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 2.4189 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.7956 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -0.0492 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -2.1044 2.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -1.2992 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 9 1 0 3 10 1 0 5 6 1 0 6 8 1 0 6 12 1 1 7 5 1 0 8 13 2 0 9 7 1 0 9 14 1 0 7 10 1 6 10 4 1 0 5 11 1 6 14 8 1 0 M END	75,243,131	-4.194986	2.859175	-2.416687	-6.69128	0.038096	6.729376	-19,287.566638
3,898,809	C=C1C[C@H]2CC[C@@H]1C[C@@H](O)C2=O	RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 1.0497 0.5497 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 1.1378 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 0.2800 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.4340 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -0.7473 1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 0.2349 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.5198 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4971 -0.9173 -0.9083 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5233 -2.0919 1.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5612 -2.0459 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -2.5853 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.8679 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 7 2 1 6 3 2 1 0 8 4 1 1 4 6 1 0 6 7 1 0 7 5 1 0 8 3 1 0 8 10 1 0 9 5 1 0 10 9 1 0 9 11 1 6 12 10 2 0 M END	75,243,133	-1.188195	4.067676	0.120378	-6.206917	-0.511574	5.695343	-14,691.477501
3,898,810	C=C1C[C@H](C(=O)OC)CC[C@H]1C/C=C/C(C)=O	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 0.8402 -1.4050 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 5.9565 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -4.2040 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 2.9947 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 3.8015 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 1.5175 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 0.8823 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 0.0458 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -1.6889 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.8456 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 5.2621 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.6458 -0.3633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3177 -1.4550 -1.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5801 -2.2428 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 5.8921 1.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -1.9271 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6552 -3.3726 -1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 11 1 0 4 5 2 0 5 11 1 0 6 4 1 0 12 6 1 6 7 8 1 0 7 12 1 0 8 13 1 0 10 9 1 0 11 15 2 0 12 10 1 0 13 14 1 1 13 9 1 0 14 16 2 0 17 3 1 0 17 14 1 0 M END	75,243,134	0.850829	-3.173731	-3.590736	-6.576992	-1.379617	5.197375	-20,985.066312
3,898,811	C=C1C[C@H](C=O)CC[C@H]1C/C=C/C(C)=O	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0532 0.6209 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -2.0725 4.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -2.1458 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -3.1725 2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -2.1149 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 0.3747 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -0.7729 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 1.6007 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 2.8389 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 0.4400 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -3.2410 3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 1.7115 1.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0360 -0.8976 0.3418 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3827 3.5573 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -4.2339 4.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 3 4 2 0 4 11 1 0 5 3 1 0 6 7 1 0 8 10 1 0 8 12 1 0 12 9 1 6 10 13 1 0 11 2 1 0 11 15 2 0 12 6 1 0 13 5 1 1 13 7 1 0 14 9 2 0 M END	75,243,135	0.118779	0.881935	-0.739052	-6.623251	-1.417713	5.205538	-17,867.769072
3,898,812	CC(C)(C)O/C(O)=N\c1ccccc1/C=N/O	RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.6774 -1.4865 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -2.7248 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -0.2802 -3.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 0.8808 3.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -0.3221 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 1.7550 3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -0.6345 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 2.3734 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 1.4565 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 0.2462 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 -0.6004 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -1.3651 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 3.5231 2.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.0555 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -0.8750 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 4.2031 1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -0.9409 -1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 3 12 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 9 1 0 8 13 2 0 9 6 2 0 10 7 2 0 10 9 1 0 11 14 2 0 12 1 1 0 12 17 1 0 14 10 1 0 15 11 1 0 16 13 1 0 17 11 1 0 M END	75,243,190	-1.125018	-1.712488	-2.864987	-5.477652	-0.759198	4.718454	-21,824.303248
3,898,815	CCCCC/C=C/C=C/C(O)=N\C1CCCC1	RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.4430 10.5209 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 9.7673 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 8.3132 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 7.5351 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 7.2993 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 6.4414 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1918 6.8193 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2798 5.9710 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6023 6.8577 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1064 6.7735 -2.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4660 7.5539 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6644 7.3382 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5770 6.3474 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1832 7.2050 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6881 5.4807 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8254 5.8221 -0.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4525 4.1268 -0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 11 1 0 10 12 1 0 10 9 1 0 12 14 1 0 13 8 2 0 14 16 1 0 14 11 1 0 15 17 1 0 15 13 1 0 16 15 2 0 M END	75,243,265	-3.990436	1.717009	1.602814	-6.043649	-1.466694	4.576955	-19,499.469015
3,898,816	C1=C(/C=C/c2ccccc2)COc2ccccc21	RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0668 -2.4858 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -1.2013 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -3.5912 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4985 1.7153 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1432 0.5631 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.0223 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -3.4114 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 1.6849 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 -0.6175 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -2.0059 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 -0.8646 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 0.4245 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -2.0164 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.1263 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -0.7669 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 0.5100 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -0.6442 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 -1.7957 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 8 2 0 5 4 1 0 6 2 1 0 7 3 2 0 9 5 2 0 9 17 1 0 10 14 1 0 11 10 2 0 13 15 1 0 14 7 1 0 14 6 2 0 15 12 2 0 15 11 1 0 16 12 1 0 16 8 1 0 17 16 2 0 18 17 1 0 18 13 1 0 M END	75,243,267	-0.910268	0.239253	0.753459	-5.189211	-1.689827	3.499384	-19,903.577428
3,898,817	O=C1O[C@H]2[C@@H](CCc3ccccc3)OC[C@@H]12	RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 5.4635 1.6322 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 2.2777 2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 0.6938 3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.9828 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 0.4050 2.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 0.7286 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -0.7168 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 -2.7102 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 1.0432 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 -1.4101 -2.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6337 -1.1161 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2755 -0.3457 -1.9511 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0445 -1.1144 -3.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -1.4870 -4.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -2.4800 -1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -0.1678 -3.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 9 1 0 4 2 2 0 5 3 1 0 6 9 1 0 7 6 1 0 8 15 1 0 9 5 2 0 10 8 1 1 10 12 1 0 11 7 1 6 12 11 1 0 13 16 1 0 13 10 1 0 14 13 2 0 15 11 1 0 12 16 1 6 M END	75,243,273	2.438543	0.862427	3.469198	-6.677674	-0.21497	6.462704	-19,849.759729
3,898,818	C/N=C(/O)[C@H](N)Cc1ccc(O)c(O)c1	RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 4.3411 -0.4463 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 1.0729 -5.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 1.3959 -6.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 1.4913 -3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 2.8722 -5.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 1.8081 -4.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 2.0522 -2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8908 2.4541 -7.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 3.2015 -6.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 1.7022 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 3.5215 -2.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 0.6499 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 2.8153 -8.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 4.2233 -7.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.6694 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 6 2 0 3 2 1 0 4 7 1 0 5 6 1 0 6 4 1 0 7 10 1 0 8 9 1 0 8 3 2 0 9 5 2 0 10 15 1 0 10 12 2 0 7 11 1 6 13 8 1 0 14 9 1 0 M END	75,243,322	3.374178	0.441226	-2.976154	-5.828679	-0.204085	5.624593	-19,718.135966
3,898,820	CC(C)/N=C(/O)[C@H](N)Cc1ccc(O)c(O)c1	RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.0911 -3.1765 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 -1.7057 -4.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 0.6592 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 0.9529 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 1.2732 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 2.8182 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -1.7979 -2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3892 1.5885 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 0.3541 -0.6678 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7242 2.1749 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 3.1229 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.1076 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 1.0244 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.7832 -2.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8258 2.5205 1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 4.3087 1.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 1.0333 -1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 4 2 0 4 10 1 0 5 8 1 0 5 9 1 0 6 11 1 0 7 14 1 0 7 1 1 0 8 3 1 0 8 6 2 0 9 13 1 1 10 15 1 0 11 10 2 0 11 16 1 0 12 17 1 0 12 9 1 0 14 12 2 0 M END	75,243,326	3.54628	-0.334815	2.479092	-5.825958	-0.201364	5.624593	-21,857.852222
3,898,821	C[C@H]1O[C@H](N2CCC(O)=NC2=O)C[C@H]1O	RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.7779 -0.2485 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 0.7844 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 0.4579 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 1.8159 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 0.5388 -0.0053 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2465 1.6501 -1.0574 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6540 -0.2324 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.3749 -0.8352 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5578 -0.4617 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -0.8038 0.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 0.2644 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 1.2889 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6965 -0.5531 2.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 -0.7759 -1.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -0.3524 -0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 3 2 1 0 4 8 1 0 6 4 1 0 6 5 1 0 7 2 1 0 7 13 1 0 8 15 1 0 8 11 1 1 9 11 1 0 9 10 1 0 10 7 2 0 11 3 1 0 6 12 1 6 14 9 2 0 15 5 1 0 M END	75,243,723	-1.713189	3.92333	6.291215	-6.617809	-0.848995	5.768814	-20,728.784613
3,898,823	CCOB(OCC)[C@H](N)CCCCN	RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.8668 3.3102 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 1.1382 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 1.9287 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 1.5629 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 -1.6524 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2759 -1.5169 2.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 -0.5511 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3263 -2.6157 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -0.6599 0.1017 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5910 0.5896 -0.0108 B 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -2.4550 4.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -1.8889 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 1.7293 -0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.5137 0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 13 1 0 4 14 1 0 4 2 1 0 5 6 1 0 6 8 1 0 7 5 1 0 8 11 1 0 9 7 1 0 10 9 1 0 10 14 1 0 9 12 1 1 13 10 1 0 M END	75,243,763	1.779487	1.136657	-0.58935	-5.845006	1.414992	7.259998	-17,461.534352

3,898,661

O=C(O)CCCCC#CC[C@H]1C=CC(=O)O1

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.2726 0.3010 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 1.0183 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -0.0769 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 1.5856 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.8898 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 2.2378 2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -1.1815 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 0.7423 4.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.1243 5.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 1.2640 3.6445 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9140 -1.6277 3.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 1.9129 5.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -1.4661 4.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -2.2109 3.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 2.4392 6.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 1.9694 4.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 1 0 2 4 3 0 3 5 1 0 4 6 1 0 5 7 1 0 10 6 1 6 7 11 1 0 8 9 2 0 9 12 1 0 10 8 1 0 10 16 1 0 11 14 1 0 11 13 2 0 12 15 2 0 16 12 1 0 M END

75,238,803

5.74669

-2.503112

-6.745526

-7.023258

-1.039475

5.983784

-20,858.763154

3,898,663

N#C/C=C/C(=C\C#N)C(=O)c1ccccc1

RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.5260 -1.0791 -3.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -0.2390 -3.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -0.6180 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 6.0747 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 1.0563 -3.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 0.6788 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 5.1589 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 3.0826 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 7.4466 -2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 3.7019 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 1.5242 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 3.7238 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 2.9175 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3055 8.5704 -2.7087 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 4.1755 -1.8085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 3.4446 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 5 2 0 2 1 1 0 3 6 1 0 4 7 2 0 5 11 1 0 7 12 1 0 9 4 1 0 10 8 1 0 11 13 1 0 11 6 2 0 12 8 2 0 12 13 1 0 13 16 2 0 14 9 3 0 15 10 3 0 M END

75,238,840

-1.509181

-7.452842

-1.101049

-7.439593

-3.352443

4.08715

-18,635.8493

3,898,664

O=[N+]([O-])c1ccccc1[C@H]1N=NC(O)=N1

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.2598 0.2225 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -1.0685 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 1.3270 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -1.2494 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 1.1743 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -0.1396 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 2.3962 -0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4825 3.6831 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 2.5077 1.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 3.6709 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 4.4262 0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -0.4286 -0.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 4.3093 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -1.4582 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 0.3508 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 6 1 0 5 3 2 0 6 4 2 0 7 5 1 1 7 9 1 0 8 13 1 0 9 8 2 0 10 7 1 0 10 11 2 0 11 8 1 0 12 6 1 0 12 14 1 0 15 12 2 0 M CHG 2 12 1 14 -1 M END

75,238,897

-2.701623

-1.344543

1.127903

-7.48041

-2.527938

4.952472

-20,489.613246

3,898,665

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

RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 3.8255 -2.2623 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -1.5000 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -5.7781 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.0948 0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1226 -4.4703 -2.0891 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7286 -2.1892 -0.9865 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5329 -3.5004 -0.9546 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5534 0.1977 -0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -5.5847 -2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7668 -4.8688 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -2.4480 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -3.1336 -1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 5 3 1 0 5 10 1 1 5 7 1 0 6 7 1 0 6 11 1 1 6 4 1 0 4 8 1 6 9 3 1 0 7 12 1 6 M END

75,238,921

-0.028068

-0.670654

-1.176622

-6.323926

0.160547

6.484473

-17,179.799122

3,898,666

C[C@@H]1CC[C@@H]2[C@H]([CH][CH]C(=O)[C@]2(C)C=O)C1

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.6287 -3.3337 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5623 -1.1909 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -3.1248 -3.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 0.5664 -1.5671 C 0 0 0 0 0 3 0 0 0 0 0 0 6.3629 -2.1859 -3.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 1.4919 -1.7150 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6396 -1.3372 -2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0897 0.3628 -3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -2.3711 -3.9448 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8234 -0.3696 -2.7347 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1899 -1.1816 -2.5053 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0804 0.8512 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 -0.3271 -2.1785 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4992 0.6758 -4.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 0.8652 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 1 3 5 1 0 11 5 1 6 6 4 1 0 6 12 1 0 10 7 1 1 9 3 1 0 9 7 1 0 10 11 1 0 10 4 1 0 11 13 1 0 12 15 2 0 13 8 1 0 13 2 1 1 13 12 1 0 14 8 2 0 M RAD 2 4 2 6 2 M END

75,238,934

-0.736347

-2.756068

-0.901703

-6.318484

-1.619077

4.699406

-17,866.076991

3,898,667

C[C@@H]1CC[C@@H]2[C@H](C=C[C@](C)(O)[C@]2(C)[C@@H](C)O)C1

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.5900 -3.5530 -4.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 1.6125 -3.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -0.4231 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 -1.4898 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -3.3286 -3.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 -2.3839 -3.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 0.5692 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 0.9904 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 -1.5136 -3.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -2.5833 -4.0986 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9243 0.3704 -3.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7946 -0.5615 -2.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0763 -1.3639 -2.6111 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8938 0.3540 -0.9355 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3227 -0.5102 -2.1807 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2689 0.7549 -3.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 1.3937 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 11 2 1 1 5 6 1 0 13 6 1 6 7 8 2 0 8 14 1 0 12 9 1 1 10 5 1 0 10 9 1 0 11 16 1 0 11 15 1 0 12 13 1 0 12 7 1 0 13 15 1 0 14 17 1 0 14 3 1 1 15 4 1 1 15 14 1 0 M END

75,238,935

-2.577054

-0.068492

1.94105

-6.517127

0.394565

6.911692

-20,073.158217

3,898,668

CCCCCCC1=C(C(C)C)C(=O)C[C@@H](C)C1

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 6.1494 0.1945 -6.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6982 -3.5570 -2.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3210 -3.3674 -4.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1771 -7.1011 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -1.0800 -5.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -1.2913 -4.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -2.5571 -3.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -2.7719 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -3.1234 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4518 -5.6291 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8512 -7.1599 -2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2770 -3.4770 -3.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 -6.9810 -1.5691 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2954 -4.4538 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7661 -5.9974 -3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3814 -4.6182 -2.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7736 -6.2122 -3.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 12 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 13 1 0 11 13 1 0 12 16 1 0 12 2 1 0 13 4 1 1 14 10 1 0 14 9 1 0 15 11 1 0 15 16 1 0 16 14 2 0 17 15 2 0 M END

75,238,936

-3.037656

0.817814

1.883973

-6.196032

-1.14832

5.047712

-19,097.074406

3,898,670

CN(C)c1ccc([C@H]2N=NC(O)=N2)cc1

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.8947 1.1346 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -0.3285 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -2.3204 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -3.7311 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -1.1920 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -2.6090 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -3.6082 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -1.3047 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 -4.8228 -1.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6737 -6.5615 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -6.0896 -1.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 -4.6996 -1.8565 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -5.7266 -1.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -0.1804 0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -7.7228 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 3 7 2 0 3 5 1 0 4 6 2 0 5 8 2 0 7 4 1 0 8 6 1 0 8 14 1 0 9 12 1 0 9 11 1 0 9 7 1 1 10 15 1 0 11 10 2 0 12 13 2 0 13 10 1 0 14 2 1 0 M END

75,238,947

-3.426293

1.572709

1.266033

-5.183769

-1.896634

3.287135

-18,570.539715

3,898,672

C/C(=C\C(=O)c1ccccc1)C(C)C

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1673 0.8782 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -0.1727 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -2.1414 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0887 -2.9614 -3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 -3.6162 -4.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8847 -2.1198 -2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 -3.4274 -3.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 -1.9210 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 -1.2823 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.1309 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -1.1301 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 -2.5701 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -2.4257 -2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -3.2443 -2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 4 6 2 0 5 7 2 0 5 4 1 0 6 8 1 0 7 12 1 0 9 11 2 0 10 2 1 0 11 3 1 0 11 10 1 0 12 13 1 0 12 8 2 0 13 9 1 0 14 13 2 0 M END

75,238,974

1.060558

1.992304

1.297521

-6.413723

-1.627241

4.786483

-15,789.095183

3,898,675

CC(C)[C@](C)(C#N)CC(=O)n1cccc1

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0989 -0.1975 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 -1.5602 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 0.8141 -2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 5.8191 2.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 6.0519 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 4.6014 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 4.9674 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 2.3867 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 0.9992 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -0.1874 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 2.8054 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.9902 -1.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7327 0.9981 -1.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 4.0608 1.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 2.1354 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 5 4 1 0 6 4 2 0 7 14 1 0 7 5 2 0 8 11 1 0 9 12 1 0 10 1 1 0 11 14 1 0 11 15 2 0 12 3 1 6 12 8 1 0 12 10 1 0 13 9 3 0 14 6 1 0 M END

75,238,977

-5.044647

0.85034

-1.178458

-6.258619

-1.178253

5.080366

-17,731.49384

3,898,676

C=C1CCC[C@H]2C(=C)C(=O)O[C@@]23[C@H](C)CC[C@@H]13

RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 1.3308 -0.5782 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3816 0.6078 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 -2.9824 3.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -2.3631 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -1.0026 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -2.3343 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 2.1143 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 1.8889 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -0.3689 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 0.6921 0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9344 -1.9321 2.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 0.5196 1.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9467 -1.6503 1.7062 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8869 -0.7501 3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 -0.0969 1.7109 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3599 -0.6236 4.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 0.2388 3.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 5 4 1 0 5 9 1 0 13 6 1 6 8 7 1 0 12 8 1 6 9 1 2 0 9 12 1 0 10 7 1 0 10 2 1 1 10 15 1 0 11 3 2 0 11 14 1 0 12 15 1 0 13 15 1 0 13 11 1 0 14 16 2 0 15 17 1 1 17 14 1 0 M END

75,239,046

-0.893435

-1.342852

-4.413539

-6.759308

-1.080292

5.679016

-19,975.022722

3,898,679

CC(C)(C)OC(=O)N1O[C@@H]2C[C@H]1[C@H]1C[C@H]12

RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 3.5040 -2.0426 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -0.3297 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -1.3296 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5216 4.6655 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 3.9252 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 3.2558 -1.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0875 3.7076 0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6857 2.9036 -1.6335 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6057 3.5558 0.4715 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4086 0.8189 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -0.8936 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 1.6748 -0.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 0.6545 -2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 0.1787 -0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 2.1199 0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 11 1 0 7 4 1 6 5 9 1 0 6 4 1 6 6 7 1 0 7 9 1 0 8 6 1 0 8 12 1 1 8 5 1 0 9 15 1 6 10 12 1 0 10 14 1 0 11 14 1 0 11 3 1 0 12 15 1 0 13 10 2 0 M END

75,239,163

-0.035156

1.758818

0.878451

-5.891265

1.001379

6.892644

-19,313.144725

3,898,681

O=C1C=N[C@@H]2C=C3CCNCCC3=CC2=N1

RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.9011 -1.5511 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 1.4408 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -1.3558 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.1138 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -1.3759 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 1.4501 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 -0.6344 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.7512 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 0.7256 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -0.6426 -0.9758 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6096 0.8321 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 0.8610 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -0.1293 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -1.3636 -0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 1.5482 -0.6925 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 1.4219 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 3 13 1 0 3 1 1 0 4 13 1 0 4 2 1 0 5 8 2 0 6 9 2 0 8 9 1 0 8 1 1 0 9 2 1 0 10 14 1 0 10 11 1 0 10 5 1 1 11 6 1 0 12 7 1 0 12 15 1 0 14 7 2 0 15 11 2 0 16 12 2 0 M END

75,239,207

6.485557

-2.204577

-0.043677

-6.255897

-2.598687

3.65721

-19,171.012923

3,898,683

C=CCOC[C@@H]1C[C@@H](S)C(=O)O1

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 2.5717 0.0644 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 0.5586 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 0.5369 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4993 0.0316 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -0.0999 -2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -0.7753 -1.8839 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5386 0.8442 -1.5593 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8104 -0.0296 -2.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7359 0.0094 -3.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -0.0648 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 -0.9221 -2.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0354 1.3904 -0.6612 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 10 1 0 3 2 1 0 6 5 1 6 5 10 1 0 6 4 1 0 7 4 1 0 7 12 1 1 8 7 1 0 9 8 2 0 11 8 1 0 11 6 1 0 M END

75,239,259

-3.842337

0.030042

1.561246

-6.748423

-0.234018

6.514406

-25,467.055444

3,898,684

OC1=NC2=C([CH][C@@H]3CCNCCC3=C2)[N]1

RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.0340 0.5230 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 2.8913 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 1.3627 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 3.0875 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 -1.0454 -0.4863 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9317 1.2909 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 0.3071 0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1661 1.4777 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -1.1928 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 -0.0240 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -1.7853 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 2.7773 1.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -2.3164 -2.3355 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8030 -0.4032 -3.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -2.5021 -4.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 4 12 1 0 7 5 1 6 6 8 2 0 7 1 1 0 8 2 1 0 8 7 1 0 9 5 1 0 10 6 1 0 10 9 2 0 11 13 1 0 12 3 1 0 13 9 1 0 14 11 2 0 14 10 1 0 15 11 1 0 M RAD 2 5 2 13 2 M END

75,239,335

-2.330431

1.746267

4.686012

-5.97562

-1.970104

4.005516

-18,134.650381

3,898,685

CCO[C@@H]1CC(=O)[C@H]1c1ccc(Cl)cc1

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.3314 0.7414 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 0.2012 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 0.1793 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9130 -0.3089 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 0.7071 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 0.2134 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -2.7611 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 -0.3304 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 0.7213 -1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -2.2162 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 -1.5639 0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5003 -0.8854 0.6773 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9137 1.3871 -2.8162 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 -2.6733 1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.9099 0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 15 1 0 3 8 2 0 5 9 2 0 5 3 1 0 6 4 2 0 7 10 1 0 8 4 1 0 12 8 1 6 9 6 1 0 10 14 2 0 11 15 1 1 11 12 1 0 11 7 1 0 12 10 1 0 13 9 1 0 M END

75,239,342

-3.310947

0.63803

-0.590246

-6.435493

-0.870764

5.564728

-29,271.641821

3,898,686

CCOC(=O)C1=C(C)C[C@H](C)[C@@H](O)O1

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 4.2013 -0.0385 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 2.5369 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4345 -1.3505 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 1.0824 -2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 0.9542 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 1.1770 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 -0.5160 2.3021 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6007 0.1934 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 -1.0814 2.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5749 0.2005 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -0.4736 3.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 -0.4807 -0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9073 1.0199 -1.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 -1.0098 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 7 3 1 6 4 13 1 0 5 7 1 0 6 5 1 0 7 9 1 0 8 6 2 0 8 14 1 0 9 11 1 1 10 12 2 0 10 8 1 0 13 10 1 0 14 9 1 0 M END

75,239,345

2.692336

2.729364

-1.095718

-6.155215

-0.802736

5.352479

-18,818.930863

3,898,687

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

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.5240 -4.1551 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -0.4556 2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 3.2760 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -3.4496 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9901 0.7527 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 -0.3737 1.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3429 2.1419 1.8526 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3907 -0.1479 0.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3746 2.2790 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -1.1624 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 3.3482 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -0.9583 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 -2.3453 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 1.1513 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 7 3 1 6 4 13 1 0 4 1 1 0 6 5 1 0 6 2 1 1 7 5 1 0 8 6 1 0 9 7 1 0 10 12 2 0 8 10 1 1 11 9 2 0 13 10 1 0 14 8 1 0 14 9 1 0 M END

75,239,346

3.071045

-4.394123

2.067752

-7.113056

-0.097961

7.015095

-18,819.894654

3,898,688

C1=NC[C@H]2[C@H](CN1)[C@H]2COCc1ccccc1

RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -0.6720 0.8248 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -0.2967 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 1.8688 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -0.3720 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 1.7879 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2373 -2.1539 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 -4.3498 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 0.6248 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 -0.8349 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6740 -4.0281 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.6715 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -2.7763 -0.8873 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0729 -2.9388 0.3666 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4443 -2.2935 -0.8441 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0738 -3.0455 0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -4.6361 1.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -0.7137 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 11 1 0 4 2 2 0 5 3 1 0 6 15 1 0 7 16 1 0 8 11 1 0 9 17 1 0 10 16 1 0 11 5 2 0 12 14 1 0 12 6 1 1 12 13 1 0 13 7 1 6 14 9 1 1 14 13 1 0 15 10 2 0 17 8 1 0 M END

75,239,403

-1.710577

-0.893449

0.296777

-5.801467

0.043538

5.845006

-19,836.238104

3,898,690

OCC1=NC[C@@H]2[C@H](CO)[C@H]2CN1

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 1.4671 -0.6788 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 0.5572 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 2.6781 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -2.9787 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 0.5257 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3695 1.0098 0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7097 2.0010 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7262 -1.7887 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -1.7526 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 -0.8892 -0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 3.1177 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -3.3773 -0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 6 2 1 6 5 7 1 0 5 1 1 1 5 6 1 0 7 6 1 0 7 3 1 1 8 9 2 0 8 4 1 0 10 2 1 0 10 8 1 0 11 3 1 0 12 4 1 0 M END

75,239,406

0.287503

2.198337

-0.93896

-6.323926

-0.236739

6.087187

-15,595.201347

3,898,695

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

RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 1.8091 -0.5028 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -2.8136 -0.9667 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6579 -1.9952 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.0525 0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2077 -0.8416 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 1.3842 0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -5.1753 -0.4588 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3492 -4.0480 -0.8382 N 0 0 0 0 0 2 0 0 0 0 0 0 1.6887 -2.6038 1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -0.3109 -0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -1.8598 -1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 4 1 0 2 8 1 0 2 3 1 0 3 9 2 0 5 4 1 0 4 6 1 6 8 7 1 0 10 5 1 0 11 5 2 0 M RAD 3 2 2 7 2 8 2 M END

75,239,949

-3.049914

-3.02342

-3.28716

-10.34849

-8.136204

2.212286

-15,916.560436

3,898,696

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

RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6550 1.2743 -0.3197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3893 0.0284 0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7823 1.2532 0.2029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6837 -1.2395 -0.3192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2417 -2.5556 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -0.0776 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 1.4000 -1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.1028 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 2.3672 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -3.5117 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -2.4601 1.6085 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.6935 -0.1403 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -1.2105 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 8 1 1 4 13 1 0 4 2 1 0 4 5 1 1 5 11 1 0 6 13 1 0 6 3 1 0 1 7 1 6 3 9 1 6 10 5 2 0 12 6 2 0 M RAD 1 11 2 M END

75,239,952

-0.100223

6.151883

-2.950077

-2.035412

3.232713

5.268124

-20,665.966845

3,898,697

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

RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6886 1.3402 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5006 0.1781 0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8001 1.0300 -0.0481 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1487 -1.1113 -0.3724 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6705 -2.3454 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -0.3105 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 1.4759 -1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 0.0921 1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 2.0568 -0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -2.3086 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -3.4578 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -0.4971 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -1.3308 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 2 1 0 2 8 1 1 4 5 1 1 4 2 1 0 5 10 2 0 6 13 1 0 6 3 1 0 1 7 1 6 3 9 1 6 11 5 1 0 12 6 2 0 13 4 1 0 M END

75,239,953

-0.459614

1.206288

-0.684488

-7.877696

-0.778246

7.09945

-20,680.699085

3,898,699

N[C@@H](CNC(=O)/C=C/C(=O)O)C([O])=O

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 4.0605 -1.0917 -5.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -1.3816 -6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -1.7164 -2.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -3.0149 -2.9848 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0351 -1.4448 -4.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -1.1786 -7.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9004 -3.1433 -4.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -4.1849 -2.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -1.6712 -3.0878 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 -1.5690 -4.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -0.8869 -8.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.3139 -7.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -2.0784 -4.9983 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0600 -4.2493 -5.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 4 3 1 0 4 8 1 6 5 9 1 0 6 12 1 0 6 2 1 0 7 4 1 0 9 3 1 0 10 5 2 0 11 6 2 0 13 7 1 0 14 7 2 0 M RAD 1 13 2 M END

75,239,987

1.427449

1.411573

5.646614

-2.361948

1.836768

4.198717

-20,622.654898

3,898,700

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

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 4.0918 -0.4573 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 0.5912 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -0.8732 -2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 0.2627 -3.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8508 -0.8720 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 0.9102 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.0868 -4.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 0.6576 -3.7382 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -1.0636 -2.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 -1.1211 -0.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 0.3439 2.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 1.8928 1.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 0.2206 -5.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -0.7059 -4.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 6 1 0 3 9 1 0 4 3 1 0 5 10 1 0 5 1 1 0 6 11 2 0 7 14 1 0 7 4 1 0 4 8 1 6 9 5 2 0 12 6 1 0 13 7 2 0 M END

75,239,988

-0.012319

0.877022

3.107931

-6.879038

-2.778282

4.100756

-20,635.844192

3,898,702

CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)N(C)C

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 1.2117 -0.3963 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -2.5698 3.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -0.9505 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -1.8990 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4649 -4.1271 3.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -4.3916 5.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -2.4896 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 -1.3997 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.2525 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 0.5556 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -0.0196 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5161 -2.7040 3.4288 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4846 1.6509 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -1.1495 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0717 -0.8601 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -4.0261 3.8506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 2.8116 -0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 15 1 0 5 16 1 0 7 12 1 0 8 7 2 0 9 11 2 0 9 13 1 0 11 14 1 0 12 2 1 6 12 16 1 0 13 10 1 0 14 8 1 1 15 14 1 0 15 10 1 0 15 4 1 0 16 6 1 0 17 13 2 0 M END

75,240,312

-1.385506

-3.547517

0.982216

-5.864053

-1.265329

4.598724

-19,499.505712

3,898,703

N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C1CC1

RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.3773 -0.2490 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.4965 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -0.7623 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -0.6613 -1.3123 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4100 -1.9055 -2.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5227 -0.8983 -2.7435 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8188 -2.1275 -2.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8253 -1.3703 -3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -3.2056 -3.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -2.4089 -1.4503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -2.1804 -4.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -0.8663 -2.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 -3.8753 -3.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -3.3488 -4.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 4 3 1 1 5 4 1 0 6 5 1 0 6 4 1 0 5 7 1 6 7 10 1 1 6 8 1 1 8 12 1 0 9 7 1 0 11 8 2 0 13 9 2 0 14 9 1 0 M END

75,240,407

1.577679

4.514245

4.834328

-6.751145

-0.568718

6.182427

-19,221.456667

3,898,708

COC(=O)[C@@]12C(=O)CC[C@@H](C)[C@@H]1CC=C2C

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.4009 0.0728 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 0.3881 -3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7456 0.2151 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -1.9609 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 1.7823 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 1.8060 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -2.5095 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -0.5052 0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1073 0.6809 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 0.3367 0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9433 -1.7470 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 -0.1405 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -0.2255 -0.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3532 -2.2713 -1.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5033 -0.3743 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 0.1801 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 5 6 1 0 10 6 1 6 7 4 1 0 8 10 1 0 8 4 1 0 8 1 1 1 9 5 2 0 9 13 1 0 11 13 1 0 11 7 1 0 12 15 2 0 13 12 1 1 13 10 1 0 14 11 2 0 16 3 1 0 16 12 1 0 M END

75,240,593

-0.178411

1.40619

0.861054

-6.065418

-0.865322

5.200096

-19,915.674413

3,898,710

C=C(/C=C/CCCC)[S@H]([O])c1ccccc1

RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4719 -2.3100 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -4.0996 2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -1.4282 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -0.5955 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -1.4156 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2397 -3.5144 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 -2.1935 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9116 -3.6704 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6631 -4.0215 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5600 -3.5229 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0011 -4.3304 -1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7594 -4.6783 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 -4.2740 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 -4.8124 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1478 -6.4080 1.5441 O 0 0 0 0 0 1 0 0 0 0 0 0 7.2924 -5.7332 0.4924 S 0 0 1 0 0 0 0 0 0 0 0 0 1 3 1 0 4 3 1 0 5 4 1 0 5 7 1 0 6 9 2 0 8 6 1 0 8 11 2 0 9 12 1 0 10 7 2 0 10 13 1 0 11 14 1 0 13 2 2 0 14 12 2 0 16 14 1 0 16 13 1 0 16 15 1 1 M RAD 1 15 2 M END

75,240,596

-1.179662

3.771306

-2.053819

-6.125283

-0.960562

5.164721

-27,691.846353

3,898,712

COC/C(O)=N\[C@@H](CF)c1ccc(C#N)cc1

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.7552 0.3326 3.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 -1.1493 -3.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -2.8658 -3.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 -0.4859 -2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 -2.1931 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 0.5045 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 -3.0311 -5.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 0.2858 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 -2.3437 -4.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 -0.9989 -2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -0.2662 -1.2159 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8380 0.9072 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 1.0411 -1.1042 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3601 -3.5896 -5.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 0.6685 -0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 1.8218 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 0.6814 2.9550 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 11 6 1 6 6 13 1 0 7 9 1 0 8 17 1 0 9 3 2 0 9 2 1 0 10 11 1 0 11 15 1 0 12 16 1 0 12 8 1 0 14 7 3 0 15 12 2 0 17 1 1 0 M END

75,240,623

-5.326942

0.538325

5.393314

-6.914413

-1.322473

5.59194

-22,445.182667

3,898,713

CC/C(=C\c1ccc(SC)cc1)CO

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 3.8593 0.9028 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -0.8143 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 0.4491 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -1.8504 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -0.0485 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.4292 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 0.3764 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -1.6827 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -1.8728 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -1.0445 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 -1.1669 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -0.3014 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 -1.9100 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 0.3449 -0.8412 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 10 1 0 5 11 2 0 6 4 2 0 7 5 1 0 7 12 2 0 8 10 2 0 10 9 1 0 11 8 1 0 11 4 1 0 12 6 1 0 13 9 1 0 14 12 1 0 14 2 1 0 M END

75,240,625

-1.997978

-1.260215

0.740339

-5.480373

-0.824505

4.655868

-25,586.871635

3,898,714

CC[C@@]1(C)O[C@@H]1c1ccc(S(C)(=O)=O)cc1

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.4207 0.6861 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -2.4050 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -7.1864 -5.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -0.3206 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -3.0348 -3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -4.6845 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -4.0336 -4.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -5.6938 -2.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -3.3486 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -5.3596 -4.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -2.2513 -1.1423 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8253 -1.7624 -0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2471 -6.0393 -6.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6456 -7.7907 -4.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 -2.5979 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -6.6565 -5.3236 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 16 1 0 5 9 2 0 7 10 2 0 7 5 1 0 8 6 2 0 9 6 1 0 11 9 1 6 10 8 1 0 11 12 1 0 11 15 1 0 12 2 1 6 12 4 1 0 12 15 1 0 13 16 2 0 16 14 2 0 16 10 1 0 M END

75,240,627

-2.455525

3.5525

2.015843

-7.047749

-1.197301

5.850448

-29,679.100458

3,898,718

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

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 -0.2641 -2.3416 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -3.0127 3.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -2.4837 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -2.0027 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -2.1540 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -1.6739 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -2.1678 2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 -3.3676 2.9726 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1007 -1.8158 -0.8978 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3177 -1.4206 1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0561 -2.3862 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6369 -3.8017 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2183 -2.5678 -2.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 -0.2592 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 -4.5911 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 -4.2333 1.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 3 4 2 0 5 4 1 0 5 6 2 0 7 8 1 0 8 2 1 6 9 6 1 0 9 11 1 0 10 7 1 0 11 12 1 1 11 10 1 0 12 16 1 0 9 13 1 6 10 14 1 6 15 12 2 0 16 8 1 0 M END

75,240,729

1.424844

0.994174

3.988369

-5.719833

-0.438103

5.28173

-20,924.784277

3,898,722

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

RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.9059 -0.0144 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 1.1017 -4.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 0.0251 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 0.4985 -3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -1.1275 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 0.0575 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 -1.2927 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 0.3304 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 0.0422 -0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8117 1.0747 -1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0581 1.5798 -2.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9834 2.4441 -1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 1 1 0 4 11 1 0 5 7 2 0 9 6 1 6 6 3 3 0 7 9 1 0 8 5 1 0 10 8 1 6 10 9 1 0 11 12 1 1 11 10 1 0 M END

75,240,836

-0.10719

-1.85669

0.94238

-6.47631

0.473478

6.949788

-13,712.891274

3,898,725

CCOC(=O)/C=C/C(=O)c1ncccc1O

RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.5080 -0.7447 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 0.4611 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 -2.6694 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7283 -2.1264 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 -0.8201 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -0.2226 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4446 -2.5603 2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6092 -1.4854 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 -0.7506 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -0.2800 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4272 -1.4203 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 -1.9579 2.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 -0.9449 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -0.1745 -0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 -0.8642 2.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 0.4220 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 7 2 0 4 3 1 0 6 5 2 0 6 10 1 0 8 4 2 0 8 11 1 0 9 11 1 0 9 5 1 0 10 15 2 0 11 12 2 0 12 7 1 0 13 8 1 0 14 9 2 0 16 10 1 0 16 2 1 0 M END

75,240,876

3.670276

-1.317543

-0.294755

-6.612367

-2.356506

4.255861

-21,263.507019

3,898,726

C#CC(=O)C[C@@H]1CCCN1C(=O)OC(C)(C)C

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 7.1545 -3.1939 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -0.4473 -6.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -2.2794 -7.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 -2.7126 -7.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 -2.7843 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -4.0780 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -2.8780 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -3.5941 -3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -2.8254 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 -2.2933 -2.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8199 -2.3011 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 -2.0622 -4.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -1.9535 -6.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -2.6908 -3.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 -1.5250 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3828 -1.2404 -4.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -2.4863 -5.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 13 1 0 4 13 1 0 5 1 3 0 6 7 1 0 8 14 1 0 8 6 1 0 9 11 1 0 10 9 1 1 10 7 1 0 11 5 1 0 11 15 2 0 12 16 2 0 12 14 1 0 13 17 1 0 14 10 1 0 17 12 1 0 M END

75,240,883

-0.375715

-3.192066

-1.523071

-6.367464

-1.559212

4.808252

-21,420.944555

3,898,727

CCO/N=C/CC(=O)c1ccc(F)cc1

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 8.9586 -1.9958 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0352 -0.4806 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 3.7268 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 4.6231 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 3.9169 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 4.8233 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0141 3.4157 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 1.9230 -3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 4.0780 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 4.4651 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 3.9066 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 4.6550 2.8096 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 1.4286 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 4.1448 -3.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 0.0329 -2.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 4 6 1 0 5 10 1 0 6 10 2 0 7 8 1 0 7 11 1 0 8 13 2 0 9 4 2 0 9 3 1 0 10 12 1 0 11 9 1 0 14 11 2 0 15 13 1 0 15 2 1 0 M END

75,240,971

1.734489

-0.857481

1.162329

-6.560665

-1.714317

4.846348

-19,901.628396

3,898,728

c1ccc(C[C@@H]2CN=C(c3ccccc3)O2)cc1

RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 1.7693 1.4942 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -7.2104 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 2.1324 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 0.1468 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -5.9573 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -7.3080 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 1.4252 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.5566 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -4.8019 1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -6.1589 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.6948 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -2.2599 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 0.0725 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -4.8976 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -1.4615 -0.8327 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0822 -3.6917 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -3.6680 -1.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -2.5001 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 3 1 2 0 4 1 1 0 6 2 1 0 7 3 1 0 8 4 2 0 9 5 1 0 10 14 1 0 10 6 2 0 15 11 1 6 11 13 1 0 12 17 1 0 12 15 1 0 13 7 2 0 13 8 1 0 14 9 2 0 15 18 1 0 16 18 1 0 16 14 1 0 17 16 2 0 M END

75,240,989

-0.286602

0.920985

0.574632

-6.266782

-0.927908

5.338874

-20,373.548567

3,898,729

CC(C)(C)O/C(O)=N\[C@@H]1C=C[C@@H]2OC(O)=N[C@@H]21

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3832 -3.5281 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -2.9695 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -3.2421 -2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 2.5419 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 2.7834 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 1.0735 0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7770 1.5149 2.8544 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9082 0.3811 1.7837 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7720 0.5427 2.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 -0.3260 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -2.7943 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5779 0.8514 -0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2793 -0.1095 1.9437 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.4043 3.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -0.5615 -2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 1.4587 3.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -1.3864 -0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 4 5 2 0 5 7 1 0 6 4 1 0 6 8 1 0 7 16 1 1 8 13 1 6 8 7 1 0 9 14 1 0 9 16 1 0 10 17 1 0 10 12 2 0 11 17 1 0 11 2 1 0 11 1 1 0 6 12 1 6 13 9 2 0 15 10 1 0 M END

75,240,997

-0.438878

-1.69861

-1.103157

-6.245013

0.304768

6.54978

-22,834.852966

3,898,730

C/C=C/[C@H]1O[C@@H]2C[C@H](C)OC(=O)C2=C[C@@H]1O

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.6123 -0.5605 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7603 0.2825 5.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -0.9748 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -0.1370 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 0.2913 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -2.5724 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -0.1648 4.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0609 -1.7893 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -1.9929 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5198 -0.4978 -0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0539 -0.2838 1.6347 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2869 -2.4197 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -2.1954 -1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -3.6094 3.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.6130 4.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 0.1442 0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 2 0 5 7 1 0 6 8 2 0 7 15 1 0 7 2 1 1 8 12 1 0 9 10 1 0 9 6 1 0 10 4 1 1 10 16 1 0 11 8 1 0 11 5 1 1 12 14 2 0 12 15 1 0 9 13 1 1 16 11 1 0 M END

75,241,006

-1.528134

4.14697

-0.355693

-6.963393

-1.31431

5.649084

-20,891.903271

3,898,732

CCO/N=C/CC(=O)c1ccc(Cl)cc1

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 4.6795 2.7118 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 1.6849 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6484 -4.9884 4.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -2.7997 4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -4.9989 5.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -2.7953 5.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8428 -2.8576 1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -1.6575 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -3.8964 3.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -3.8973 6.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -3.9711 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -3.8993 7.8879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1974 -0.5422 1.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 -4.9023 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 0.4482 1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 4 6 1 0 5 10 1 0 6 10 2 0 7 11 1 0 8 7 1 0 8 13 2 0 9 3 1 0 9 4 2 0 10 12 1 0 11 9 1 0 14 11 2 0 15 13 1 0 15 2 1 0 M END

75,241,011

0.70352

2.073226

0.325484

-6.62053

-1.907518

4.713012

-29,707.570156

3,898,733

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

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 3.7150 -3.2095 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -0.0641 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -2.0522 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 1.2226 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 1.9752 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 0.0822 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 1.5810 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -0.3117 3.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 0.4304 2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 -0.6151 1.2647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0220 0.0028 2.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9999 -0.6808 1.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 -0.4551 1.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.8677 3.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 -1.0367 3.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 10 3 1 1 3 1 1 0 4 6 2 0 5 7 2 0 5 4 1 0 6 8 1 0 7 9 1 0 9 11 1 0 9 8 2 0 10 11 1 0 11 14 1 1 12 15 2 0 13 10 1 0 13 12 1 0 M END

75,241,032

-0.969594

0.934419

-4.234913

-6.413723

-1.180974

5.232749

-18,739.737701

3,898,736

C#C[C@H](O)[C@@H](C)OCc1ccccc1

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.4722 4.0314 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 1.5284 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 3.0361 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 5.3933 6.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 4.2193 6.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 5.5358 5.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 3.1913 5.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 4.5057 4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 2.2194 4.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 1.5398 1.7624 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7201 3.3220 4.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 1.8132 0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0073 1.8460 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 2.5514 2.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 10 2 1 6 3 12 1 0 4 5 2 0 6 4 1 0 7 5 1 0 8 11 1 0 8 6 2 0 9 11 1 0 10 14 1 0 11 7 2 0 12 13 1 1 12 10 1 0 14 9 1 0 M END

75,241,062

2.234394

-0.071952

1.158288

-6.800125

-0.282998

6.517127

-16,763.7581

3,898,737

C#CC(=O)[C@@H](C)OCc1ccccc1

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 -1.5488 4.5372 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 1.8286 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 4.2627 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 5.8422 5.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 6.6867 4.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 4.4814 5.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 6.1710 3.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 3.9716 4.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 4.2608 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 3.2260 1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3914 4.8127 3.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 3.9384 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 4.2269 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 3.0667 1.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 3 12 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 11 1 0 10 2 1 6 10 14 1 0 11 7 2 0 11 8 1 0 12 10 1 0 13 12 2 0 14 9 1 0 M END

75,241,063

-2.296076

0.393962

2.27552

-6.69128

-1.700712

4.990568

-16,731.032324

3,898,738

CC/C(=C\C(=O)OC)[N][N]C(=O)OC

RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 2.4141 -0.3245 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 3.3700 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4225 1.2846 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -0.2708 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 2.1424 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 1.0939 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 2.1199 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 2.2037 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 1.2763 -0.0841 N 0 0 0 0 0 2 0 0 0 0 0 0 4.8654 1.9462 -1.0223 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.0052 1.2241 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 3.3179 -0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 3.2725 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 1.0949 -1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 4 1 1 0 5 7 1 0 5 6 2 0 6 9 1 0 6 4 1 0 7 11 2 0 8 12 2 0 10 8 1 0 10 9 1 0 13 7 1 0 14 3 1 0 14 8 1 0 M RAD 2 9 2 10 2 M END

75,241,067

0.697592

-1.01545

-0.430144

-6.827337

-2.615014

4.212322

-19,658.025923

3,898,739

[H]/N=C(/O)[N][N]/C(=C/C(=O)OCC)CCC

RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 0.6383 -2.3456 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 3.3589 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -2.2157 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 1.9572 2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -1.0243 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -0.2914 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -0.9374 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 0.4994 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -2.2418 -3.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7534 -1.9243 -4.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -1.7820 -2.1252 N 0 0 0 0 0 2 0 0 0 0 0 0 5.9707 -1.3331 -2.5946 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1960 0.5921 1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -3.4320 -3.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 1.1281 1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0123 -0.9793 -3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 5 7 1 0 5 3 1 0 6 8 1 0 7 6 2 0 8 13 2 0 8 15 1 0 9 12 1 0 10 16 1 0 10 9 2 0 11 7 1 0 12 11 1 0 14 9 1 0 15 4 1 0 M RAD 2 11 2 12 2 M END

75,241,068

0.309431

0.709063

0.794167

-6.840942

-2.884407

3.956535

-20,186.980009

3,898,740

CC[C@@H]1C[C@@]2(C)Nc3ccccc3N2C1=O

RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 3.2941 -1.3922 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 2.5863 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 0.0750 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 2.0601 6.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 0.6949 6.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 2.9955 5.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 0.2162 4.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 2.1931 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.6741 0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0714 2.5240 3.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 1.1483 3.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 0.0475 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 2.2990 1.8590 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2856 3.2155 2.7617 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.9797 2.4395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -1.0658 1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 9 3 1 1 5 4 2 0 6 4 1 0 7 5 1 0 8 13 1 0 9 8 1 0 9 12 1 0 10 6 2 0 11 10 1 0 11 7 2 0 12 16 2 0 12 15 1 0 13 2 1 6 13 15 1 0 13 14 1 0 14 10 1 0 15 11 1 0 M END

75,241,072

1.964359

3.679498

-1.104579

-5.251797

-0.146941

5.104856

-18,769.537675

3,898,742

CC[C@H]1C[C@]2(C)Nc3ccccc3CN2C1=O

RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 2.4731 2.8475 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -1.3332 2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 2.1222 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -5.0915 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -4.6180 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -4.2962 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3905 -3.3713 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 0.8545 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 -2.1999 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.4518 0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6685 -3.0384 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -2.5663 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 0.2605 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 -0.6938 1.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1319 -1.2864 1.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -0.8837 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 0.2916 -2.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 4 5 2 0 5 7 1 0 6 11 2 0 6 4 1 0 9 16 1 0 9 11 1 0 10 3 1 1 10 8 1 0 11 12 1 0 12 15 1 0 12 7 2 0 13 16 1 0 13 10 1 0 14 8 1 0 14 15 1 0 14 2 1 1 16 14 1 0 17 13 2 0 M END

75,241,126

-0.017177

-0.305263

4.146519

-5.458604

-0.043538

5.415066

-19,839.493126

3,898,744

CCCCN1C[C@@H](O)[C@@H](Cl)[C@H]1CC(C)C

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.5068 2.3836 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 4.0626 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 2.5020 5.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 1.7069 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9485 1.6611 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 0.9825 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 2.3814 4.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -0.2064 3.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 2.6658 4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 2.1432 3.6967 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8441 0.3997 4.7709 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8111 1.8810 4.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3009 2.9968 5.6891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 0.9023 2.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 0.1765 6.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 9 1 0 4 5 1 0 5 6 1 0 6 14 1 0 8 11 1 0 9 7 1 0 9 3 1 0 10 12 1 0 10 7 1 1 11 15 1 1 12 11 1 0 12 13 1 1 14 10 1 0 14 8 1 0 M END

75,241,254

-0.910064

-0.493122

-1.90303

-5.817794

0.538785

6.35658

-28,895.597828

3,898,745

C=C[C@@H]1CCC[C@@H]1C(=O)c1ccc(OC)cc1

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.6897 -0.7045 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1811 -1.0339 -5.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 0.2671 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 3.1547 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 2.5311 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 1.9641 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 0.6275 -3.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -0.3111 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 0.1009 -4.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 -0.8375 -2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 0.9926 0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0935 0.4335 -2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1244 -0.6391 -3.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 0.8304 0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9826 1.0411 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 1.7372 -1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1469 -1.2011 -4.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 1 0 3 1 2 0 11 3 1 6 4 5 1 0 6 4 1 0 7 12 2 0 9 13 2 0 9 7 1 0 10 8 2 0 11 5 1 0 12 8 1 0 12 15 1 0 13 10 1 0 14 11 1 0 14 6 1 0 14 15 1 6 16 15 2 0 17 13 1 0 M END

75,241,257

2.76962

-1.061766

-1.188948

-6.223244

-1.262608

4.960635

-19,941.931582

3,898,746

CC[C@@H](C)C(=O)OC[C@H]1CCN2CCC[C@H]12

RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 9.7516 -2.8045 -2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6904 -1.4159 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3006 -1.3455 -2.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5242 5.5795 -5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 5.1649 -4.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 2.0835 -5.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 5.1188 -6.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 2.6395 -6.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 1.8503 -2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2107 -1.1087 -1.5731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3790 2.6684 -3.8173 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7996 4.0648 -4.1174 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7325 0.3348 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 3.8813 -5.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0536 1.2287 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 0.5087 -2.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 10 1 0 4 5 1 0 12 5 1 6 6 11 1 0 7 4 1 0 8 14 1 0 8 6 1 0 9 16 1 0 10 2 1 1 11 9 1 1 12 11 1 0 13 10 1 0 13 15 2 0 14 7 1 0 14 12 1 0 16 13 1 0 M END

75,241,271

0.577582

-0.582354

-1.776852

-5.540238

0.427219

5.967457

-19,441.002937

3,898,748

C=CCN1C[C@@H](OC)[C@H]1[C@H](Cl)CC(C)C

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.1443 3.3191 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 2.6905 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 4.8068 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -2.8593 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 2.2162 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 0.8615 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 2.6459 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -1.2289 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 3.4489 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 1.2900 0.7869 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3935 -1.0075 1.6991 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1372 0.5119 1.4978 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6024 1.4869 2.0297 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 0.1905 0.6979 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 -1.4816 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 9 1 0 5 6 1 0 5 1 2 0 7 10 1 0 8 11 1 0 9 7 1 0 10 12 1 0 10 13 1 1 12 11 1 0 14 6 1 0 14 8 1 0 12 14 1 6 15 4 1 0 11 15 1 6 M END

75,241,336

-2.299455

-1.570324

-0.027443

-6.087187

0.296604

6.383791

-28,861.178079

3,898,751

CCCCCCC[C@H]1O[C@@H]1COC(C)=O

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.8844 -0.3912 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1673 -2.0445 -4.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 -0.6497 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 0.6302 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 0.3773 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 1.6540 -2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 1.3948 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 2.6742 -3.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5485 1.2872 -4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1289 -1.0038 -5.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7343 2.5255 -3.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3624 1.2696 -3.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1321 -1.1951 -5.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4584 0.1964 -4.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5837 1.7760 -2.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 14 1 0 12 9 1 6 10 2 1 0 10 14 1 0 11 8 1 1 11 15 1 0 12 11 1 0 12 15 1 0 13 10 2 0 M END

75,241,480

0.060931

0.886472

-0.405048

-7.137546

0.299325

7.436872

-18,944.190694

3,898,752

C=C(CO)[C@@H]1CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.7803 0.0372 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 4.4420 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 2.4409 -3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 5.8231 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 5.5763 -2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 4.5631 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 1.2164 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 2.2333 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -1.0051 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.0081 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 4.5205 -1.6233 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3139 0.9105 -0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6204 3.3794 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 2.2538 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 3.1461 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5634 -0.3873 -0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 2.2054 -0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 11 2 1 6 4 6 1 0 5 4 1 0 5 11 1 0 6 13 2 0 8 12 1 0 9 10 1 0 10 1 2 0 12 7 1 0 12 10 1 1 13 14 1 0 14 7 1 0 15 3 1 6 15 11 1 0 15 13 1 0 15 8 1 0 16 9 1 0 17 14 2 0 M END

75,241,507

-2.881656

1.202075

1.432659

-6.258619

-0.998658

5.259961

-20,007.222391

3,898,753

C=C(C)[C@@H]1CC[C@]2(C1)C(C)=CC(=O)C=C2CO

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.4596 -1.1360 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -0.5523 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5107 3.0067 -3.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 0.6901 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 2.0607 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 5.1553 -2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 5.3577 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 2.1362 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 3.4631 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -0.3781 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 3.8157 -2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 0.6894 -0.7510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4696 4.0249 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 6.0340 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 3.0786 -0.9684 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1247 3.1941 2.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 7.2550 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 3 11 1 0 4 12 1 0 15 5 1 6 5 4 1 0 6 11 2 0 6 14 1 0 7 13 2 0 9 16 1 0 10 2 1 0 12 8 1 0 12 10 1 1 13 9 1 0 14 7 1 0 15 11 1 0 15 8 1 0 15 13 1 0 17 14 2 0 M END

75,241,508

0.122726

-3.530305

0.073679

-6.375628

-1.646289

4.729339

-19,973.978544

3,898,755

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

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 5.6307 0.2188 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 1.7273 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 1.1046 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 2.4037 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 0.0217 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.6196 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 0.2327 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 0.8796 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 1.4063 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 1.5354 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.1732 0.6621 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5161 1.8243 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 2.2657 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 2.9459 2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 0.7121 1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 4 2 0 4 6 1 0 5 3 1 0 5 7 2 0 7 10 1 0 9 1 1 0 10 6 2 0 10 12 1 0 11 9 1 0 11 8 1 0 12 14 2 0 11 13 1 1 15 12 1 0 15 8 1 0 M END

75,241,516

-0.997743

-1.815645

1.377781

-6.949788

-1.390502

5.559286

-18,846.578715

3,898,756

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

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.2191 -0.5915 -4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 2.9640 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 3.9919 -1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 1.5114 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 -0.1775 -3.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2619 5.4643 -1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1783 -0.3280 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 5.7586 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 5.7648 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 1.2169 -2.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7277 -1.3949 -2.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 0.8386 -3.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 5.8083 -3.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 5.8999 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 3 6 1 0 3 2 1 0 4 2 1 0 5 7 1 0 5 10 1 0 6 9 1 1 7 11 2 0 8 14 1 0 8 6 1 0 10 4 1 0 12 7 1 0 13 8 2 0 M END

75,241,595

-1.431232

2.116925

3.938917

-6.819173

0.28572

7.104893

-19,725.528397

3,898,757

N[C@@H](Cc1ccc(-n2ncnn2)cc1)C(=O)O

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.0853 0.4088 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 -0.4665 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.8805 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -1.7668 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 2.0582 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -5.3396 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.6439 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -1.9644 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 2.8926 1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1998 2.3650 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 4.2979 0.8533 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -4.8628 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -4.3803 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -3.5595 -0.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -3.2887 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 2.9759 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8103 1.1559 2.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 3 1 1 0 3 8 2 0 4 2 2 0 5 9 1 0 6 13 2 0 7 5 1 0 7 2 1 0 8 4 1 0 9 10 1 0 10 17 1 0 10 16 2 0 9 11 1 6 12 6 1 0 14 12 2 0 14 15 1 0 15 8 1 0 15 13 1 0 M END

75,241,634

-0.061783

0.232837

-1.623157

-6.914413

-1.899355

5.015058

-22,091.442506

3,898,758

[NH][C](O)[C@H](CS)NCP(=O)(O)O

RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 2.5861 -0.7615 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -2.3404 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -1.8056 -0.5021 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5144 -2.5551 -1.5624 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6154 -2.2655 -2.7955 N 0 0 0 0 0 2 0 0 0 0 0 0 1.2212 -2.8213 0.4602 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 -3.5799 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -4.6110 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 -4.5950 3.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 -3.3193 3.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 -3.7138 2.6306 P 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 0.6136 -0.8672 S 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 3 1 1 1 3 6 1 0 4 5 1 0 4 7 1 0 4 3 1 0 6 2 1 0 8 11 1 0 11 9 1 0 11 10 2 0 12 1 1 0 M RAD 2 4 2 5 2 M END

75,241,667

-1.825344

-1.149195

2.992807

-6.797404

0.258508

7.055912

-35,620.25813

3,898,759

CC[C@@H](C)[C@H](NCP(=O)(O)O)[C]([NH])O

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 2.0249 0.4466 -3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -2.6109 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -0.1813 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 -0.1123 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -1.3935 -1.2045 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3697 -1.0367 -0.4896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7075 -2.1052 0.5742 C 0 0 0 0 0 3 0 0 0 0 0 0 3.2034 -2.2018 1.7369 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5020 -0.9438 -1.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -3.0247 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 1.0783 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -1.4062 -2.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 0.2155 -3.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8644 -0.0323 -2.2642 P 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 5 2 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 10 1 0 7 8 1 0 9 4 1 0 6 9 1 6 13 14 2 0 14 12 1 0 14 11 1 0 14 4 1 0 M RAD 2 7 2 8 2 M END

75,241,668

0.25049

2.824653

-3.094191

-6.802846

0.710217

7.513063

-27,994.529085

3,898,760

CC(C)C[C@H](NCP(=O)(O)O)[C]([NH])O

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 1.3248 -0.6691 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 0.8733 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -0.2033 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -2.2896 2.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 0.3592 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -0.6985 0.6124 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8962 0.4126 -0.3095 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8101 1.2667 -0.0892 N 0 0 0 0 0 2 0 0 0 0 0 0 5.5668 -1.1136 1.4222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.4283 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 -2.8341 1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 -1.4899 3.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 -4.0112 3.9657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -2.7925 3.1258 P 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 4 14 1 0 5 3 1 0 5 2 1 0 6 9 1 0 6 3 1 1 7 10 1 0 7 8 1 0 7 6 1 0 9 4 1 0 11 14 1 0 14 12 1 0 14 13 2 0 M RAD 2 7 2 8 2 M END

75,241,669

0.013588

0.437952

0.133329

-6.650463

0.585045

7.235507

-27,994.650744

3,898,764

CCOP(=O)(CN[C@@H](C)C(=O)O)OCC

RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 1.8585 1.9950 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5848 0.7254 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 1.3282 4.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 1.3591 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 0.6199 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -0.6731 0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 0.1710 3.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6905 -0.0585 3.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 0.4482 1.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.3148 2.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 -0.7099 4.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 -1.2551 -1.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 1.2287 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 0.1706 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.2246 -0.7582 P 0 0 0 0 0 0 0 0 0 0 0 0 4 13 1 0 4 1 1 0 5 2 1 0 5 14 1 0 6 9 1 0 7 8 1 0 7 3 1 1 8 11 1 0 9 7 1 0 10 8 2 0 12 15 2 0 13 15 1 0 15 14 1 0 15 6 1 0 M END

75,241,757

-0.24978

1.758463

2.129255

-6.421887

-0.062586

6.359301

-29,605.645302

3,898,765

CCOP(=O)(CN[C@@H](C)[C]([NH])O)OCC

RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 3.1728 0.0691 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 -1.4021 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -5.1529 -3.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -0.7931 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 -0.8910 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -2.6729 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -5.1388 -2.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2323 -6.4161 -1.3871 C 0 0 0 0 0 3 0 0 0 0 0 0 3.6400 -7.5388 -1.4492 N 0 0 0 0 0 2 0 0 0 0 0 0 4.2811 -3.9918 -1.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -6.2773 -0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 0.0419 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -1.6897 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -1.7267 -0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 -1.3311 -0.7795 P 0 0 0 0 0 0 0 0 0 0 0 0 7 3 1 6 4 1 1 0 5 2 1 0 6 10 1 0 6 15 1 0 7 8 1 0 7 10 1 0 8 9 1 0 8 11 1 0 12 15 2 0 13 4 1 0 14 5 1 0 15 14 1 0 15 13 1 0 M RAD 2 8 2 9 2 M END

75,241,841

-1.117333

3.69313

0.298393

-6.870875

0.76464

7.635515

-29,064.166931

3,898,767

CCC[C@@H](CC(=O)O)c1cccc(F)c1

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.6989 -0.6452 2.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -0.8882 2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3328 -1.0515 4.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.2051 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 -1.0801 3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2035 0.0846 5.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 1.1699 3.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 1.0079 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.0092 1.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1129 0.0271 3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 1.1767 5.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 0.7569 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 2.2884 5.8845 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 -0.2389 -1.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 1.7479 -1.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 2 0 9 4 1 1 4 2 1 0 5 3 1 0 7 11 2 0 8 9 1 0 9 10 1 0 10 5 2 0 10 7 1 0 11 6 1 0 11 13 1 0 12 8 1 0 14 12 2 0 15 12 1 0 M END

75,242,016

1.369641

1.289663

1.908661

-6.704885

-0.42994

6.274945

-19,499.961054

3,898,768

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

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.2180 1.0136 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 -1.2986 -4.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -0.4628 -4.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -1.0061 -3.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -0.1751 -2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.4261 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -1.3167 -6.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -0.1492 -0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9322 -1.0255 -4.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.4386 -2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 -1.8896 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -1.5534 -7.4232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -1.8263 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -2.3889 -0.5400 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 11 1 0 7 9 1 0 8 1 1 1 8 6 1 0 9 2 1 0 9 3 2 0 10 8 1 0 11 13 2 0 12 7 3 0 14 11 1 0 M END

75,242,059

3.692948

1.888266

0.932532

-7.349795

-1.806836

5.542959

-17,170.134232

3,898,769

C[C@@H](CC(=O)O)c1ccc(Cl)cc1Cl

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.0357 -0.0993 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 0.9064 4.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 0.7585 2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 1.7069 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 0.5454 4.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 0.3675 0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5307 0.7963 4.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 0.5037 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 0.4075 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.4986 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 0.9719 6.4863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 0.0954 1.8107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5848 1.8252 -2.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 0.8552 -1.8693 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 6 1 0 5 7 1 0 6 8 1 0 7 11 1 0 8 9 1 0 8 3 2 0 9 5 2 0 10 4 1 0 12 9 1 0 13 10 2 0 14 10 1 0 M END

75,242,060

-0.737843

-0.655752

3.237595

-7.020537

-1.044917

5.97562

-39,672.510949

3,898,770

CC[C@@H](CC(=O)O)c1ccc([N+](=O)[O-])cc1

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 3.2830 -0.8278 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -0.3270 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -0.4367 2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 1.2608 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 -0.7171 2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 0.9966 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 1.4350 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 0.8763 0.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8974 0.5552 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 0.0078 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 1.9186 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 -0.2814 2.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.3468 2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 3.0636 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1884 -1.1643 2.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8336 0.3772 1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 8 2 1 1 3 5 2 0 4 6 1 0 4 9 2 0 6 10 2 0 8 9 1 0 8 7 1 0 9 3 1 0 10 12 1 0 10 5 1 0 11 7 1 0 11 13 2 0 12 15 1 0 14 11 1 0 16 12 2 0 M CHG 2 12 1 15 -1 M END

75,242,061

-0.574903

1.419319

-1.700675

-7.472246

-2.58236

4.889886

-21,294.601757

3,898,771

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

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 3.0615 -0.3871 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 0.1507 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.4921 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 0.9207 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -1.5879 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.8078 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -0.0649 -2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 -0.1237 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 -0.2330 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -0.5697 -1.1477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7374 -0.4469 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.8880 -3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1404 -0.0342 -1.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -1.6723 -4.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -0.7090 -4.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 2 0 4 6 1 0 4 9 2 0 6 11 2 0 10 7 1 6 8 9 1 0 9 3 1 0 10 2 1 0 11 10 1 0 11 5 1 0 12 7 1 0 13 8 3 0 14 12 2 0 15 12 1 0 M END

75,242,062

-2.82536

2.21128

3.566005

-7.328026

-1.79323

5.534796

-18,239.932482

3,898,772

CCCOC(=O)C[C@H](CCC)c1ccccc1

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.1894 -5.2406 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 3.2220 5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -4.6379 2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 2.2863 4.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -5.2402 6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -4.3871 6.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -5.3608 5.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -3.1890 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6975 -3.6615 5.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 -4.6326 4.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4193 0.8842 4.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 -1.4818 3.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -3.7714 4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -2.9956 3.1513 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2648 -0.6155 4.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -0.5059 5.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 0.0285 3.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 8 1 0 4 2 1 0 5 6 2 0 7 5 1 0 14 8 1 1 9 6 1 0 10 13 1 0 10 7 2 0 11 4 1 0 12 15 1 0 13 9 2 0 14 12 1 0 14 13 1 0 15 16 2 0 17 15 1 0 17 11 1 0 M END

75,242,155

-0.953862

0.458548

-1.304366

-6.394675

0.068028

6.462704

-20,009.054814

3,898,773

CN(C)C(=O)[C@H](N)Cc1ccc(O)c(O)c1

RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.2252 0.1281 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -0.5602 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 1.3999 3.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7831 1.2881 3.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 0.5943 3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0497 -0.4891 4.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 0.5117 3.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.1210 2.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3056 0.2911 4.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -0.6086 4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 0.0756 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.5606 2.2761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.1361 0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6408 0.1332 4.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9709 -1.5649 5.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.4101 3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 13 1 0 3 4 2 0 3 7 1 0 4 9 1 0 5 7 1 0 6 10 1 0 7 6 2 0 8 5 1 0 9 14 1 0 9 10 2 0 10 15 1 0 11 8 1 0 11 16 2 0 8 12 1 1 13 11 1 0 M END

75,242,292

0.770185

-0.045084

-2.307302

-5.54568

0.081634

5.627314

-20,788.501648

3,898,774

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

RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 3.7033 1.5411 3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 3.1375 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 3.4309 3.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 0.9111 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4239 0.8969 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 -0.4783 -2.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 -0.0249 0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2030 -1.6103 -1.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5728 -1.3977 -0.4622 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8273 0.5991 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 2.4244 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 0.2357 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 -2.0129 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 1.6089 1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 4 5 1 0 5 7 1 0 6 4 1 0 8 6 1 6 7 10 1 6 8 13 1 0 8 9 1 0 9 7 1 0 10 14 1 0 11 3 1 0 11 1 1 0 12 10 2 0 9 13 1 6 14 11 1 0 M END

75,242,304

-0.412028

2.350534

0.817204

-7.001489

0.244902

7.246392

-17,841.765934

3,898,776

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

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 4.1912 1.0453 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -0.4670 -2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -3.3734 3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -4.9261 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -3.4273 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 -1.9316 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -1.3652 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.2226 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 -2.9419 3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3069 -2.8601 1.8181 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6243 -3.5508 0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8438 -1.4374 -0.0570 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3859 -2.4506 4.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -3.1916 2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -2.6057 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 5 11 1 0 6 12 1 0 6 5 1 0 7 10 1 0 8 1 1 0 9 3 1 0 9 13 2 0 10 14 1 6 11 4 1 1 11 10 1 0 12 8 1 6 12 7 1 0 14 9 1 0 15 12 1 0 15 11 1 0 M END

75,242,318

0.17777

-0.454602

-0.795322

-6.900807

0.397286

7.298093

-18,912.289889

3,898,777

CCCC(=O)O[C@@H]1C[C@@]2(C(C)C)CC[C@]1(C)O2

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.2435 2.5642 -3.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6237 -2.1443 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1736 -0.5067 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 3.6785 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 1.4517 -2.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 1.6005 -1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5627 2.2972 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0596 0.8513 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 0.0534 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1715 -0.8835 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 1.5017 -2.2212 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8501 1.3370 -2.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 2.3210 -1.3603 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8809 0.2745 -0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0191 0.8283 -3.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 1.7254 -1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4410 1.4352 -0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 10 1 0 5 6 1 0 7 8 1 0 7 13 1 0 8 14 1 0 9 14 1 0 10 3 1 0 11 9 1 0 11 16 1 1 11 13 1 0 12 6 1 0 12 16 1 0 13 4 1 1 13 17 1 0 14 17 1 0 14 10 1 1 15 12 2 0 M END

75,242,319

0.581058

0.310725

0.402039

-6.900807

0.40545

7.306257

-21,051.87138

3,898,780

COC(=O)[C@@H](OC)[C@H](O)c1ccco1

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.9078 -0.7483 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 2.0363 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 3.5997 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 3.6762 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 2.9892 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 3.1034 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 2.9031 0.7316 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2346 1.4479 0.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6959 1.3254 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 3.2392 1.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 0.6767 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 0.6500 1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 2.0453 -1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 2.6786 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 13 1 0 3 4 1 0 5 3 2 0 6 4 2 0 7 6 1 0 7 10 1 1 8 7 1 0 8 12 1 1 9 8 1 0 9 11 2 0 13 9 1 0 14 5 1 0 14 6 1 0 M END

75,242,333

-1.044758

-0.870959

-1.749488

-5.942966

0.021769

5.964736

-19,762.295384

3,898,782

CCOC(=O)C1=C(CC)/C=C\C=C/C=C\1

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.4672 -0.6815 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 5.5632 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -0.2471 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 4.9578 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 0.4564 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 1.7973 -2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 -0.4155 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 2.6335 -2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -0.3331 -2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 2.6477 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 0.5447 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.9000 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 2.7507 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 2.3958 0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 4.0249 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 2 1 0 6 5 2 0 7 9 2 0 7 5 1 0 8 10 2 0 8 6 1 0 9 11 1 0 10 12 1 0 11 3 1 0 12 11 2 0 12 13 1 0 13 14 2 0 15 13 1 0 15 4 1 0 M END

75,242,351

0.435852

0.438188

-1.08652

-5.790583

-1.477578

4.313005

-17,834.5748

3,898,786

CC[C@H]1[C@@H]2C=CC=C[C@@H]2[C@@H]1CO

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 2.1205 1.1297 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -0.0491 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 -3.1923 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -3.8942 -2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -2.5459 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -4.0158 -2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -2.1359 -2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.2546 -1.0801 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8672 -2.4571 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8963 -3.4421 -1.2259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8921 -2.2505 -1.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2450 -1.0082 -2.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 2 0 4 6 2 0 4 3 1 0 9 5 1 6 10 6 1 6 11 7 1 6 8 9 1 0 8 2 1 1 10 9 1 0 11 10 1 0 11 8 1 0 12 7 1 0 M END

75,242,415

-0.354305

-1.051636

1.205408

-5.559286

-0.680285

4.879001

-13,713.435054

3,898,787

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

RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 1.6607 -2.3516 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.8454 -2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 2.0651 3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -0.0280 3.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 2.2248 4.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -1.2758 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 1.1038 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 0.8029 -2.3786 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1102 0.0707 -0.4146 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6882 1.2443 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 1.4752 3.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 0.5411 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 0.6751 -3.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 1.6299 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 1.7430 1.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 8 2 1 6 9 7 1 1 8 7 1 0 9 6 1 0 9 12 1 0 10 15 1 0 11 3 1 0 11 4 1 0 11 5 1 0 12 10 2 0 13 8 1 0 14 10 1 0 15 11 1 0 M END

75,242,467

1.150131

2.181755

2.142322

-6.421887

0.721102

7.142989

-19,380.154209

3,898,788

C[C@H]1C[C@@H]2C=CC[C@H](O1)N2C(=O)OC(C)(C)C

RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7466 0.3615 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 3.4804 -4.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 5.2084 -2.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4234 3.4500 -3.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 0.0114 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 -0.8066 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 1.4631 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -0.5436 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 0.3084 0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4690 -0.3239 -0.6964 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1309 1.8627 0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8613 1.6381 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 3.7615 -3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 1.1220 -0.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.9423 -3.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7171 1.6733 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 2.9912 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 2 13 1 0 4 13 1 0 6 5 2 0 7 5 1 0 10 8 1 1 8 9 1 0 10 6 1 0 11 16 1 0 11 7 1 1 12 17 1 0 12 14 1 0 13 3 1 0 13 17 1 0 14 10 1 0 14 11 1 0 15 12 2 0 16 9 1 0 M END

75,242,469

-0.048776

0.24715

1.525784

-6.408281

0.462594

6.870875

-21,455.244921

3,898,791

CCO/C(O)=C(/C)P(=O)(OCC)OCC

RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 7.9370 0.2819 -3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -0.2976 -3.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 3.9055 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -1.0081 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9617 -0.7027 -2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 -0.2681 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 2.9993 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -0.4841 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 -1.0571 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -2.0358 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 1.9585 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -0.7655 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 0.6223 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 1.6123 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 1.0141 -0.9594 P 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 6 1 0 5 12 1 0 7 14 1 0 7 3 1 0 8 4 1 0 9 8 2 0 9 10 1 0 11 15 2 0 12 9 1 0 13 6 1 0 13 15 1 0 15 8 1 0 15 14 1 0 M END

75,242,563

-1.476894

-2.537802

-0.857934

-5.962014

0.356469

6.318484

-29,168.141322

3,898,793

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

RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 5.0278 -1.4884 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 4.4868 -3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -0.6812 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 2.2319 -2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -0.0728 -1.8324 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1583 1.4589 -1.6662 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8906 3.6594 -2.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.3285 -3.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 1.8840 -1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 1 2 0 4 7 1 0 4 6 1 0 5 3 1 0 5 6 1 0 5 8 1 6 6 9 1 6 M END

75,242,630

0.417138

-2.686661

-0.865314

-5.66541

-0.043538

5.621872

-12,016.705405

3,898,798

CCOC(=O)/C=C/[C@]1(O)C[C@H]2C=C[C@@H]1O2

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 5.7648 -3.6139 -3.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -2.4250 -3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8629 4.7874 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 4.8635 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 0.5213 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 1.1348 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2873 2.3667 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 3.4039 1.8611 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2737 3.5345 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6296 -0.7645 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 2.4370 -0.3275 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1826 -1.3799 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 2.9242 -1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -1.1772 -3.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 3.1784 1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 14 1 0 3 8 1 0 4 3 2 0 5 6 2 0 6 11 1 0 8 7 1 6 9 4 1 1 9 15 1 0 10 5 1 0 10 12 2 0 11 13 1 6 11 9 1 0 11 7 1 0 14 10 1 0 15 8 1 0 M END

75,242,865

2.499396

0.288936

-1.286073

-6.642299

-1.088455

5.553844

-19,821.444782

3,898,799

COC(=O)/C=C(/C)CCCCCl

RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.7748 1.9514 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 2.8342 5.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 0.3998 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 1.4563 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 0.2800 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 1.1040 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 2.2784 2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 1.5376 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 2.0297 3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9183 2.3432 -0.5047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 1.1544 3.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 2.9510 4.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 3 5 1 0 4 3 1 0 4 6 1 0 5 8 1 0 7 9 1 0 8 7 2 0 9 12 1 0 10 6 1 0 11 9 2 0 12 2 1 0 M END

75,243,054

-3.250477

-0.592253

0.614952

-7.178363

-1.208185

5.970178

-26,194.858322

3,898,800

O=C1C=C[C@@H]2C=C[C@H]1C[C@@H]2OCc1ccccc1

RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 3.0621 -3.6677 5.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -4.4732 4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -2.3069 4.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 -3.9218 3.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 -1.7579 3.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -2.8418 -3.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 -2.6066 -3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -4.7892 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -5.2471 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9160 -2.3071 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 -1.9381 1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 -2.5576 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -3.3612 -1.7182 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6452 -2.9078 -1.7391 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8137 -4.4275 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -2.4039 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9229 -4.9408 -1.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -2.8805 0.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 7 2 0 13 6 1 6 7 14 1 0 8 9 2 0 11 12 1 0 12 4 2 0 12 5 1 0 13 8 1 0 13 16 1 0 14 15 1 0 14 10 1 1 15 17 2 0 15 9 1 0 16 10 1 0 16 18 1 1 18 11 1 0 M END

75,243,055

-2.717837

2.445931

-0.013671

-6.250455

-1.439482

4.810973

-20,945.320179

3,898,801

CC1=NC(=O)C2=C[C@H](CN)C=CC2=N1

RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.9285 0.0835 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 2.3354 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 2.3541 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -0.1627 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2950 1.0918 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -0.0607 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 1.0706 0.1022 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1292 -0.1446 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 1.1180 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -1.4043 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1812 -0.0691 1.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 1.1689 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 -1.2609 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -2.5040 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 7 1 0 3 2 2 0 3 9 1 0 6 13 2 0 7 4 1 0 7 5 1 1 8 4 2 0 8 10 1 0 9 8 1 0 10 14 2 0 11 5 1 0 12 9 2 0 12 6 1 0 13 10 1 0 M END

75,243,074

3.916673

4.91932

1.476607

-6.370185

-2.832705

3.53748

-17,065.072631

3,898,802

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

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 3.8917 -3.7284 -2.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 2.4824 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 1.2355 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 3.3053 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -2.7863 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -1.9339 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -1.1757 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -0.3210 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -1.7594 -1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9320 0.1634 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4879 2.0743 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -0.4474 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -0.4058 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 1.3311 -1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 3 11 1 0 4 11 1 0 5 9 1 0 6 7 1 0 9 8 1 1 8 10 1 0 9 6 1 0 10 13 2 0 11 2 1 0 12 7 2 0 14 11 1 0 14 10 1 0 M END

75,243,120

1.656579

0.24989

-0.097832

-6.753866

-0.568718

6.185148

-17,841.761514

3,898,803

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

RDKit 3D 17 16 0 0 1 0 0 0 0 0999 V2000 4.8780 -5.1442 4.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 0.7045 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -1.4118 5.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 -0.1304 7.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 1.0343 6.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -4.5346 3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 0.0145 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -3.5888 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -1.7164 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 0.4389 3.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.2099 2.2956 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0252 -2.0871 2.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5832 -0.2706 4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 -0.0647 6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 -1.7229 3.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -1.3356 5.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 0.4048 5.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 3 14 1 0 6 1 2 0 7 11 1 0 8 12 1 0 8 6 1 0 11 9 1 1 9 12 1 0 10 13 1 0 11 10 1 0 12 15 1 1 13 17 1 0 13 16 2 0 14 5 1 0 14 4 1 0 17 14 1 0 M END

75,243,121

-2.848186

1.079064

-0.040163

-6.427329

0.029933

6.457262

-21,050.394053

3,898,805

C[C@]12C=C[C@](c3ccccc3)(O1)c1ccccc12

RDKit 3D 18 21 0 0 1 0 0 0 0 0999 V2000 1.3354 0.0789 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -2.6829 5.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 -2.1550 5.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -2.5371 5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 3.6351 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 3.2257 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -1.4888 4.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -1.8673 4.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 2.6917 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 1.8576 3.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 -0.6633 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 -1.0599 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -1.3398 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 1.3541 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.9442 2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5755 0.0431 0.4288 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7038 -0.6037 2.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3660 -0.7359 1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 2 1 0 5 6 2 0 6 10 1 0 7 3 1 0 8 4 2 0 9 14 2 0 9 5 1 0 11 16 1 0 11 12 2 0 12 17 1 0 13 7 2 0 13 8 1 0 14 15 1 0 15 10 2 0 16 1 1 6 16 14 1 0 16 18 1 0 17 15 1 0 17 13 1 1 18 17 1 0 M END

75,243,126

0.87946

0.448875

-0.758661

-5.929361

-0.533343

5.396018

-19,902.6207

3,898,806

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

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.3122 0.1076 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 1.8281 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -2.6490 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -0.8416 -2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 0.2873 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 0.3249 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -1.1296 3.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 0.2887 2.2368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1192 -1.6967 3.1938 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7414 0.4116 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.9687 2.6901 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8408 -2.9416 3.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -0.5676 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 -0.8967 -1.3579 Si 0 0 0 0 0 4 0 0 0 0 0 0 1 10 1 0 2 10 1 0 4 14 1 0 5 14 1 0 6 7 1 0 8 11 1 0 8 6 1 0 9 7 1 0 9 12 1 0 8 10 1 6 11 9 1 0 13 10 1 0 14 3 1 0 14 13 1 0 M RAD 2 9 2 11 2 M END

75,243,128

3.008143

0.603792

0.078702

-6.508963

0.968725

7.477689

-24,176.405079

3,898,807

CN(C)[C@@H]1[C@H](O)[C@@H](O)C(=O)OC1(C)C

RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.0157 -0.4944 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 -0.3453 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 2.5186 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 3.4971 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 1.2084 0.6846 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0927 -0.1516 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8907 1.1248 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0853 -1.2549 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -0.1865 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 2.4189 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.7956 -0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -0.0492 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 -2.1044 2.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -1.2992 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 9 1 0 3 10 1 0 5 6 1 0 6 8 1 0 6 12 1 1 7 5 1 0 8 13 2 0 9 7 1 0 9 14 1 0 7 10 1 6 10 4 1 0 5 11 1 6 14 8 1 0 M END

75,243,131

-4.194986

2.859175

-2.416687

-6.69128

0.038096

6.729376

-19,287.566638

3,898,809

C=C1C[C@H]2CC[C@@H]1C[C@@H](O)C2=O

RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 1.0497 0.5497 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 1.1378 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 0.2800 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -0.4340 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 -0.7473 1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 0.2349 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.5198 1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4971 -0.9173 -0.9083 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5233 -2.0919 1.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5612 -2.0459 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -2.5853 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 -2.8679 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 7 2 1 6 3 2 1 0 8 4 1 1 4 6 1 0 6 7 1 0 7 5 1 0 8 3 1 0 8 10 1 0 9 5 1 0 10 9 1 0 9 11 1 6 12 10 2 0 M END

75,243,133

-1.188195

4.067676

0.120378

-6.206917

-0.511574

5.695343

-14,691.477501

3,898,810

C=C1C[C@H](C(=O)OC)CC[C@H]1C/C=C/C(C)=O

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 0.8402 -1.4050 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 5.9565 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -4.2040 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 2.9947 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 3.8015 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 1.5175 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 0.8823 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 0.0458 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -1.6889 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.8456 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 5.2621 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.6458 -0.3633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3177 -1.4550 -1.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5801 -2.2428 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 5.8921 1.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -1.9271 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6552 -3.3726 -1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 11 1 0 4 5 2 0 5 11 1 0 6 4 1 0 12 6 1 6 7 8 1 0 7 12 1 0 8 13 1 0 10 9 1 0 11 15 2 0 12 10 1 0 13 14 1 1 13 9 1 0 14 16 2 0 17 3 1 0 17 14 1 0 M END

75,243,134

0.850829

-3.173731

-3.590736

-6.576992

-1.379617

5.197375

-20,985.066312

3,898,811

C=C1C[C@H](C=O)CC[C@H]1C/C=C/C(C)=O

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.0532 0.6209 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -2.0725 4.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -2.1458 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -3.1725 2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -2.1149 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 0.3747 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -0.7729 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 1.6007 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 2.8389 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 0.4400 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -3.2410 3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 1.7115 1.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0360 -0.8976 0.3418 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3827 3.5573 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -4.2339 4.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 3 4 2 0 4 11 1 0 5 3 1 0 6 7 1 0 8 10 1 0 8 12 1 0 12 9 1 6 10 13 1 0 11 2 1 0 11 15 2 0 12 6 1 0 13 5 1 1 13 7 1 0 14 9 2 0 M END

75,243,135

0.118779

0.881935

-0.739052

-6.623251

-1.417713

5.205538

-17,867.769072

3,898,812

CC(C)(C)O/C(O)=N\c1ccccc1/C=N/O

RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.6774 -1.4865 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -2.7248 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4354 -0.2802 -3.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 0.8808 3.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -0.3221 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 1.7550 3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -0.6345 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 2.3734 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 1.4565 2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 0.2462 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 -0.6004 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -1.3651 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 3.5231 2.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -0.0555 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -0.8750 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 4.2031 1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -0.9409 -1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 3 12 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 9 1 0 8 13 2 0 9 6 2 0 10 7 2 0 10 9 1 0 11 14 2 0 12 1 1 0 12 17 1 0 14 10 1 0 15 11 1 0 16 13 1 0 17 11 1 0 M END

75,243,190

-1.125018

-1.712488

-2.864987

-5.477652

-0.759198

4.718454

-21,824.303248

3,898,815

CCCCC/C=C/C=C/C(O)=N\C1CCCC1

RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.4430 10.5209 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 9.7673 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 8.3132 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7186 7.5351 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 7.2993 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 6.4414 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1918 6.8193 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2798 5.9710 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6023 6.8577 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1064 6.7735 -2.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4660 7.5539 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6644 7.3382 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5770 6.3474 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1832 7.2050 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6881 5.4807 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8254 5.8221 -0.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4525 4.1268 -0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 11 1 0 10 12 1 0 10 9 1 0 12 14 1 0 13 8 2 0 14 16 1 0 14 11 1 0 15 17 1 0 15 13 1 0 16 15 2 0 M END

75,243,265

-3.990436

1.717009

1.602814

-6.043649

-1.466694

4.576955

-19,499.469015

3,898,816

C1=C(/C=C/c2ccccc2)COc2ccccc21

RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.0668 -2.4858 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -1.2013 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -3.5912 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4985 1.7153 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1432 0.5631 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.0223 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -3.4114 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 1.6849 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 -0.6175 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -2.0059 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 -0.8646 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 0.4245 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -2.0164 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.1263 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -0.7669 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3850 0.5100 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 -0.6442 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3743 -1.7957 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 8 2 0 5 4 1 0 6 2 1 0 7 3 2 0 9 5 2 0 9 17 1 0 10 14 1 0 11 10 2 0 13 15 1 0 14 7 1 0 14 6 2 0 15 12 2 0 15 11 1 0 16 12 1 0 16 8 1 0 17 16 2 0 18 17 1 0 18 13 1 0 M END

75,243,267

-0.910268

0.239253

0.753459

-5.189211

-1.689827

3.499384

-19,903.577428

3,898,817

O=C1O[C@H]2[C@@H](CCc3ccccc3)OC[C@@H]12

RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 5.4635 1.6322 3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 2.2777 2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4307 0.6938 3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.9828 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 0.4050 2.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 0.7286 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -0.7168 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 -2.7102 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 1.0432 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 -1.4101 -2.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6337 -1.1161 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2755 -0.3457 -1.9511 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0445 -1.1144 -3.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -1.4870 -4.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -2.4800 -1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -0.1678 -3.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 9 1 0 4 2 2 0 5 3 1 0 6 9 1 0 7 6 1 0 8 15 1 0 9 5 2 0 10 8 1 1 10 12 1 0 11 7 1 6 12 11 1 0 13 16 1 0 13 10 1 0 14 13 2 0 15 11 1 0 12 16 1 6 M END

75,243,273

2.438543

0.862427

3.469198

-6.677674

-0.21497

6.462704

-19,849.759729

3,898,818

C/N=C(/O)[C@H](N)Cc1ccc(O)c(O)c1

RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 4.3411 -0.4463 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 1.0729 -5.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 1.3959 -6.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 1.4913 -3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 2.8722 -5.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 1.8081 -4.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 2.0522 -2.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8908 2.4541 -7.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 3.2015 -6.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 1.7022 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 3.5215 -2.2526 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 0.6499 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 2.8153 -8.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 4.2233 -7.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.6694 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 6 2 0 3 2 1 0 4 7 1 0 5 6 1 0 6 4 1 0 7 10 1 0 8 9 1 0 8 3 2 0 9 5 2 0 10 15 1 0 10 12 2 0 7 11 1 6 13 8 1 0 14 9 1 0 M END

75,243,322

3.374178

0.441226

-2.976154

-5.828679

-0.204085

5.624593

-19,718.135966

3,898,820

CC(C)/N=C(/O)[C@H](N)Cc1ccc(O)c(O)c1

RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.0911 -3.1765 -2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 -1.7057 -4.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 0.6592 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5803 0.9529 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 1.2732 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 2.8182 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6572 -1.7979 -2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3892 1.5885 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 0.3541 -0.6678 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7242 2.1749 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6863 3.1229 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.1076 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 1.0244 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.7832 -2.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8258 2.5205 1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 4.3087 1.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 1.0333 -1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 4 2 0 4 10 1 0 5 8 1 0 5 9 1 0 6 11 1 0 7 14 1 0 7 1 1 0 8 3 1 0 8 6 2 0 9 13 1 1 10 15 1 0 11 10 2 0 11 16 1 0 12 17 1 0 12 9 1 0 14 12 2 0 M END

75,243,326

3.54628

-0.334815

2.479092

-5.825958

-0.201364

5.624593

-21,857.852222

3,898,821

C[C@H]1O[C@H](N2CCC(O)=NC2=O)C[C@H]1O

RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.7779 -0.2485 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 0.7844 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 0.4579 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 1.8159 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0747 0.5388 -0.0053 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2465 1.6501 -1.0574 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6540 -0.2324 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2845 0.3749 -0.8352 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5578 -0.4617 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -0.8038 0.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 0.2644 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 1.2889 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6965 -0.5531 2.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 -0.7759 -1.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -0.3524 -0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 6 3 2 1 0 4 8 1 0 6 4 1 0 6 5 1 0 7 2 1 0 7 13 1 0 8 15 1 0 8 11 1 1 9 11 1 0 9 10 1 0 10 7 2 0 11 3 1 0 6 12 1 6 14 9 2 0 15 5 1 0 M END

75,243,723

-1.713189

3.92333

6.291215

-6.617809

-0.848995

5.768814

-20,728.784613

3,898,823

CCOB(OCC)[C@H](N)CCCCN

RDKit 3D 14 13 0 0 1 0 0 0 0 0999 V2000 5.8668 3.3102 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 1.1382 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 1.9287 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 1.5629 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4635 -1.6524 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2759 -1.5169 2.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 -0.5511 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3263 -2.6157 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -0.6599 0.1017 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5910 0.5896 -0.0108 B 0 0 0 0 0 0 0 0 0 0 0 0 10.0388 -2.4550 4.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -1.8889 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 1.7293 -0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.5137 0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 13 1 0 4 14 1 0 4 2 1 0 5 6 1 0 6 8 1 0 7 5 1 0 8 11 1 0 9 7 1 0 10 9 1 0 10 14 1 0 9 12 1 1 13 10 1 0 M END

75,243,763

1.779487

1.136657

-0.58935

-5.845006

1.414992

7.259998

-17,461.534352