maomlab/Molecule3D · Datasets at Hugging Face

index int64 0 3.9M	SMILES stringlengths 1 144	sdf stringlengths 141 4.31k	cid int64 0 75.3M	dipole x float64 -26.56 36.9	dipole y float64 -30.02 34.3	dipole z float64 -38.84 24.5	homo float64 -137.32 16.7	lumo float64 -57.29 38.7	Y float64 0.31 116	scf energy float64 -369,036.7 -31.99
6,267	CC1=CC(=O)C(C)=CC1=O	RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0026 -0.0030 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.1205 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 1.2909 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 1.3733 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 2.4591 -0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 0.0960 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -1.0744 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.1568 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -2.2426 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 0.2195 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 7 2 0 6 4 1 0 7 8 1 0 8 9 2 0 8 2 1 0 10 6 1 0 M END	8,718	-0.000061	-0.000125	-0.000072	-7.110335	-3.240876	3.869459	-12,519.875048
6,268	CC[C@@H](C)CO	RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 3.1073 1.2828 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.1259 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -1.2839 0.4142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6158 -2.6166 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 -1.3933 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 -2.4238 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 6 5 3 1 0 5 6 1 0 M END	8,723	-0.928507	1.300149	0.556447	-7.047749	2.046296	9.094045	-7,428.024274
6,269	BrC1CCCC1	RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6720 -1.0415 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.4532 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.2667 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 0.3667 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -1.0376 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 0.5018 -1.8182 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 4 1 0 M END	8,728	-1.210957	-0.288937	2.22515	-7.281767	-0.163268	7.118498	-75,371.247748
6,270	CCCC[C@@H](CC)COC(=O)c1cccc(C(=O)OC[C@@H](CC)CCCC)c1	RDKit 3D 28 28 0 0 1 0 0 0 0 0999 V2000 7.3499 -3.2848 -7.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9966 -2.1523 -6.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0455 -2.3971 -4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9339 -3.5795 -4.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1398 -3.7652 -3.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8277 -4.0145 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 -2.7542 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1670 -4.8711 -2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -6.1477 -3.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 -7.1328 -2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6220 -7.0215 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9694 -8.3842 -3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7916 -8.4839 -4.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3331 -9.6811 -4.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0541 -10.7775 -4.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 -10.6775 -2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6881 -9.4852 -2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1201 -9.8450 -6.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7134 -10.8713 -6.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4310 -8.7226 -7.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 -8.7291 -8.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5821 -8.3526 -9.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0135 -6.9191 -8.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1138 -6.3213 -9.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 -9.3852 -8.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 -10.8341 -9.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 -11.0178 -10.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0327 -12.4893 -11.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 8 1 0 5 6 1 0 6 7 1 0 9 8 1 0 9 10 1 0 10 11 2 0 12 10 1 0 12 17 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 14 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 25 1 1 22 23 1 0 22 21 1 0 24 23 1 0 26 25 1 0 27 26 1 0 28 27 1 0 M END	8,733	0.401948	1.92369	-1.368383	-7.213738	-1.52928	5.684458	-33,698.53803
6,271	CCCCCCCCCc1ccc(O)c(CCCCCCCCC)c1	RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 14.4599 6.2792 -7.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1476 4.9625 -7.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1492 4.4550 -8.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5324 3.9269 -9.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3074 2.4050 -9.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 1.8332 -8.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0542 0.3291 -8.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0527 -0.2518 -7.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7775 -1.7618 -8.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9713 -2.6528 -7.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3725 -2.9232 -6.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4760 -3.7207 -6.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2132 -4.2618 -7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8380 -4.0113 -8.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7251 -3.2166 -8.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3029 -5.0435 -6.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8598 -3.9845 -4.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0634 -5.0964 -3.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2288 -6.5241 -4.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2065 -6.9090 -5.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4317 -8.3071 -6.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6058 -8.3710 -7.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0126 -9.7740 -7.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9649 -10.5452 -8.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9862 -11.4060 -7.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 17 1 0 13 16 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 17 18 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 25 1 0 24 23 1 0 M END	8,735	0.343536	0.10968	-1.061335	-5.681737	0.02449	5.706227	-27,622.301619
6,272	CCCCOC(=O)[C@@H](C)O	RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.9841 -0.1265 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -0.2041 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.8860 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 0.7958 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 1.7711 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 3.0021 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 3.3572 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 3.9483 -2.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8153 4.1594 -3.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 5.1762 -1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 2 0 8 10 1 0 8 6 1 0 8 9 1 6 M END	8,738	-1.406505	-2.861974	-0.276987	-7.1702	0.038096	7.208296	-13,629.070496
6,273	NS(=O)(=O)c1ccc(C(=O)O)cc1	RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6158 1.1749 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.2118 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.0099 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -1.2221 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -1.2477 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -0.0524 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -0.0164 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 0.9332 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -1.1221 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 0.0480 -0.1876 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 1.3205 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 -1.2484 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 0.1145 -1.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 9 1 0 8 7 2 0 10 3 1 0 10 12 2 0 10 11 2 0 13 10 1 0 M END	8,739	1.792815	-1.897322	-1.785039	-7.597419	-2.089834	5.507584	-27,884.307826
6,275	O=C(O)c1cc(=O)cc(C(=O)O)[nH]1	RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4945 1.2084 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 1.0598 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -0.1804 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -1.3102 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -1.2313 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 0.0553 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.1571 0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -2.5578 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -2.4903 -0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -3.7377 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 2.1534 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 1.8998 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 3.4102 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 10 1 0 8 4 1 0 9 8 2 0 11 2 1 0 11 13 1 0 12 11 2 0 M END	8,743	-1.769739	0.109688	0.83925	-6.952509	-2.41365	4.538859	-19,065.048609
6,277	CN(C)c1ccc(N=O)cc1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4595 0.8202 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 0.0248 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -1.3162 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 0.5351 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.8382 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 2.3375 2.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 1.5738 3.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 0.2817 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -0.2299 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 2.1812 4.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 1.4928 4.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 10 1 0 8 7 1 0 9 8 2 0 10 11 2 0 M END	8,749	-3.938377	-2.310185	-5.970515	-5.251797	-1.964662	3.287135	-13,483.621814
6,278	O=C(O)CN(CC(=O)O)CC(=O)O	RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.0159 0.7718 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.3375 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.8424 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 1.2524 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 0.5321 -2.8475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -0.8233 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -1.0488 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -0.6526 -2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -1.6325 -1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.6437 -3.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 2.2838 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 3.0624 -1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 1.9412 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 1 1 0 6 5 1 0 6 7 1 0 7 9 1 0 8 7 2 0 10 5 1 0 10 11 1 0 11 13 1 0 11 12 2 0 M END	8,758	-3.122525	0.032195	-3.753773	-6.579713	-1.284377	5.295336	-20,140.691411
6,279	O=C(O)CN(CCO)CCO	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.4935 -0.1173 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -0.0739 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 0.8273 -2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -0.5974 -1.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -1.9587 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -3.0666 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -3.0957 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.3441 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 0.3306 -2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 0.7998 -3.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -0.2250 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 4 1 0 9 11 1 0 10 9 2 0 M END	8,761	-5.602797	-3.52599	2.335186	-6.28583	0.726544	7.012374	-16,111.22053
6,280	CCC(=O)OCC(COC(=O)CC)OC(=O)CC	RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 1.7053 -4.1395 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -4.5936 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -3.4026 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 -2.6797 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -3.2146 -0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -2.0388 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -2.3348 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -2.8401 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5788 -2.9397 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3034 -1.7944 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 -0.7245 -0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7523 -2.0507 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -0.7851 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -3.3484 -2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 -2.9352 -3.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.7837 -4.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 -4.1041 -4.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 -3.6948 -6.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 5 1 0 7 6 1 0 7 8 1 0 9 10 1 0 9 8 1 0 10 11 2 0 12 13 1 0 12 10 1 0 14 7 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 M END	8,763	-0.296339	-3.503121	-0.862087	-7.439593	0.059865	7.499458	-25,053.942544
6,281	Nc1ccc(Oc2ccccc2)cc1	RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.8537 -2.1333 -4.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -3.2262 -3.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -3.0748 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -1.8065 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -0.7019 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.8702 -3.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -1.5418 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -2.5845 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -3.2875 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 -4.2734 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 -4.5732 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 -3.8527 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -2.8673 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.6049 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 14 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 M END	8,764	1.863652	-1.343255	1.336487	-5.4967	-0.152384	5.344316	-16,159.885012
6,282	Nc1ccc(Sc2ccc(N)cc2)cc1	RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6611 -0.8475 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -0.8804 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 -1.3991 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -1.8935 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -1.8845 -2.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -1.3552 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -1.3906 -1.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.3318 -0.2354 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -3.0422 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -3.3428 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -4.6484 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -5.6966 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -5.3926 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -4.0850 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -7.0008 -0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 8 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 9 8 1 0 9 14 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 12 1 0 M END	8,765	-2.390385	-1.835848	-2.320267	-4.938866	-0.008163	4.930703	-26,454.689048
6,283	c1ccc(Sc2ccccc2)cc1	RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.0394 -1.7264 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -2.5577 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 -2.4366 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -1.4932 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -0.6667 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -0.7781 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.2304 -0.3505 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -2.8931 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -3.8531 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 -5.1105 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -5.4139 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 -4.4535 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -3.1998 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 M END	8,766	-0.825096	-1.424807	0.0312	-5.676295	-0.473478	5.202817	-23,442.202787
6,284	CC(C)=CCC[C@H](C)CCOC(=O)Cc1ccccc1	RDKit 3D 20 20 0 0 1 0 0 0 0 0999 V2000 1.9670 -1.6565 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.5280 -0.0237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3902 -0.6058 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -1.9006 -2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -2.1735 -2.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -2.0836 -3.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -1.6837 -5.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -2.3937 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 0.8352 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 2.0508 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 1.9048 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 2.2501 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 2.7139 1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 1.9379 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 0.5228 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -0.4674 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -1.7650 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5052 -2.0882 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 -1.1072 2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 0.1886 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 2 1 1 1 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 12 1 0 15 20 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 20 19 1 0 M END	8,767	-0.263014	-0.987435	-1.564187	-6.187869	-0.261229	5.92664	-23,185.021953
6,289	CCNC(=O)Nc1ncc([N+](=O)[O-])s1	RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 3.4522 1.1542 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 0.6323 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 -0.8247 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.5719 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -1.1615 0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.9958 0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -3.7393 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -3.2350 0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -4.2271 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -5.5000 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -5.5036 0.3684 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -6.7175 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -6.6372 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -7.7673 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 4 1 0 7 8 2 0 7 6 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 7 1 0 12 10 1 0 13 12 1 0 14 12 2 0 M CHG 2 12 1 13 -1 M END	8,776	0.295679	3.322955	0.221566	-6.960672	-2.791888	4.168784	-29,286.044273
6,290	CCCCCCCCCCCCOS(=O)(=O)O	RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 5.8185 -2.6232 -4.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 -2.3236 -2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 -1.0288 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 -0.9856 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -2.0627 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -1.9931 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -2.9355 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9647 -4.4411 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -4.9954 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 -6.5149 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 -7.1133 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8143 -6.9815 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -7.7249 2.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2712 -7.6589 4.2960 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 -6.3282 4.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5156 -8.3537 5.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5410 -8.5975 3.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 17 14 1 0 M END	8,778	-0.122732	-1.225987	-3.587182	-8.223281	0.45443	8.677711	-31,890.703672
6,291	CCCCCC[C@@H](C/C=C/CCCCCCCC(=O)OC)OC(C)=O	RDKit 3D 25 24 0 0 1 0 0 0 0 0999 V2000 8.2218 10.4154 5.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 9.7758 4.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7662 9.9109 3.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3043 9.3524 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1095 7.8291 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 7.3194 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 5.7931 0.1677 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6083 5.0978 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 5.5551 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 5.9896 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 6.4067 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 7.8254 1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 8.9630 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 9.1303 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 10.3457 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 10.4881 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 11.7352 -2.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 11.7678 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 12.6721 -2.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7153 10.6455 -3.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 10.5891 -2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 5.4187 -1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 5.3576 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5700 5.5974 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 4.9400 -3.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 6 7 8 1 0 9 8 1 0 9 10 2 0 11 10 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 18 1 0 17 16 1 0 18 19 2 0 20 21 1 0 20 18 1 0 22 7 1 0 23 24 2 0 23 22 1 0 25 23 1 0 M END	8,780	-2.250539	-1.786672	-0.254892	-6.617809	0.370075	6.987884	-30,587.034118
6,292	CCCCCC[C@@H](C/C=C/CCCCCCCC(=O)OCCCC)OC(C)=O	RDKit 3D 28 27 0 0 1 0 0 0 0 0999 V2000 4.1767 -3.3663 5.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -3.8393 3.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 -5.1497 4.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -5.6267 2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -6.0487 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 -6.7332 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 -5.8804 -0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7719 -4.5892 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -4.8378 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -4.7557 -3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -5.0013 -4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -3.7606 -4.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -3.2390 -5.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -2.0571 -6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -1.5405 -7.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 -0.8968 -7.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -0.3285 -8.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 0.7987 -9.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 0.7654 -10.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 1.8642 -8.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 3.0116 -8.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 3.9503 -9.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 5.2141 -10.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 6.1720 -10.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 -5.5292 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7030 -5.3654 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8839 -5.4887 -1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7710 -5.0078 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 25 1 0 7 6 1 1 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 1 0 17 16 1 0 18 17 1 0 18 20 1 0 19 18 2 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 26 25 1 0 26 28 1 0 27 26 2 0 M END	8,781	-0.902985	0.82251	2.869088	-6.566107	0.367354	6.933461	-33,796.409234
6,293	ClCCOP(OCCCl)OCCCl	RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 6.2069 -1.2672 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -0.9381 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -1.5806 -1.7013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 -0.7435 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6124 -0.5823 0.1333 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -2.2214 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -2.6904 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 -3.8453 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 -3.3106 2.6366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 -0.0873 -0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2846 -0.7512 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8577 0.1049 -3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4593 -0.6385 -4.7268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 1 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 M END	8,783	2.502441	-0.671474	1.682581	-7.21918	0.040817	7.259998	-59,416.557614
6,296	O=C(CCl)OCc1ccccc1	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.8788 -0.0176 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 1.1922 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 1.2384 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.0798 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -1.1308 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -1.1780 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.1366 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 -0.1006 -1.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -1.3787 -2.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -2.3331 -1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.3933 -3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -3.0192 -4.2983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 11 1 0 M END	8,786	-1.256081	3.241837	0.628819	-6.947067	-0.519737	6.427329	-26,096.482665
6,297	O=C(O)CCC(=O)OCc1ccccc1	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1275 1.0238 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 0.9768 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 0.8537 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 0.7793 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 0.8287 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.9489 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 0.6375 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -0.7661 -0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -1.4494 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -0.9731 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 -2.8721 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -3.8438 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -3.7666 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -4.6992 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -2.5986 2.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 1 0 12 13 1 0 13 15 1 0 14 13 2 0 M END	8,788	-5.589064	3.312593	-2.445523	-6.887202	-0.74015	6.147052	-19,791.399312
6,298	O=C(NNc1ccccc1)NNc1ccccc1	RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4407 -3.2630 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -2.5374 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -2.3310 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -2.8572 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -3.5823 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -3.7844 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -2.7229 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -1.6495 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -1.8096 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 -0.8481 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -3.1249 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 -3.3623 -0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 -3.6115 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3997 -4.1280 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3285 -4.4322 2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6936 -4.2328 2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 -3.7184 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2065 -3.4096 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 6 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 13 1 0 18 17 2 0 M END	8,789	-3.402889	-0.79178	0.251381	-5.534796	-0.231297	5.303499	-21,714.65965
6,299	O=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1	RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 8.8352 -11.4801 4.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3839 -10.4577 4.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6621 -9.2832 3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 -9.1179 4.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8444 -10.1494 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5674 -11.3232 5.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -7.8417 4.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 -7.7410 2.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 -6.4882 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 -5.4877 3.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 -6.4907 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6436 -5.5557 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0836 -6.0792 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -5.1366 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4151 -5.7158 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -6.1068 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0935 -7.4902 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4709 -8.6729 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9281 -9.9671 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4690 -10.6421 1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 -10.2458 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0359 -11.4198 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -11.4322 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -12.1535 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -12.1527 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -11.4271 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -10.7041 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -10.7061 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 17 1 0 19 20 2 0 21 19 1 0 21 22 1 0 23 22 1 0 23 28 1 0 24 23 2 0 25 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END	8,790	-1.138117	-0.770463	-1.477458	-6.713049	-0.345585	6.367464	-33,566.803374
6,301	CC(C)CC(=O)OCCc1ccccc1	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 5.0267 -0.4655 7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -0.0633 7.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 -0.1441 7.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 -0.9298 5.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -0.4253 4.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 0.6963 4.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4655 -1.3929 3.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3173 -1.0284 2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8011 -1.1693 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6877 -0.8502 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0496 0.4745 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8339 0.7794 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2695 -0.2386 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9161 -1.5615 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1310 -1.8621 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 9 1 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 M END	8,792	-0.261932	-1.295689	-0.371228	-6.576992	-0.04898	6.528011	-17,869.71842
6,302	c1ccc(CNCCNCc2ccccc2)cc1	RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.8935 -0.6238 4.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 0.3299 4.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 0.1893 3.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -0.9063 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -1.8577 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -1.7168 3.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 -1.0834 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 -1.6133 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.6314 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -1.2645 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -0.2881 -2.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3918 -0.8358 -4.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1783 0.2137 -4.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 1.1176 -4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7498 2.0654 -4.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6812 2.1237 -6.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8586 1.2302 -7.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1103 0.2855 -6.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 14 2 0 13 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 M END	8,793	-1.535235	0.136226	-0.792746	-5.972899	0.081634	6.054533	-19,897.84925
6,306	CC(=O)Oc1ccc(C)cc1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1131 0.2189 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 0.0399 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 1.1321 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 0.9743 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -0.2917 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -1.4015 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -1.2219 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -0.3833 -0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 -1.1039 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -1.7103 -2.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 -1.0144 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 11 1 0 9 8 1 0 10 9 2 0 M END	8,797	0.358782	0.884946	1.289188	-6.283109	-0.209528	6.073581	-13,590.547552
6,307	CC(=O)Nc1ncc([N+](=O)[O-])s1	RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.7592 1.9628 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 1.0490 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 0.6309 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 0.6368 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 0.9168 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 1.6854 0.9914 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 1.7559 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 1.0395 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 0.2051 -1.0024 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0145 0.9349 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7611 1.5527 0.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3766 0.2302 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 5 1 0 4 2 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 8 1 0 10 11 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END	8,798	-2.488668	0.509826	0.830225	-7.069518	-2.870801	4.198717	-26,709.53754
6,309	O=C(Nc1cc[c]cc1)OCO.[O][As](O)O	RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.5762 1.1400 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 1.2593 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.1107 -0.0122 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0011 -1.1484 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -1.2743 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -0.1247 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -0.1309 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -1.1172 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -0.8515 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -2.3678 0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 -3.4338 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -3.6411 1.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 0.2668 -0.0089 As 0 0 0 0 0 3 0 0 0 0 0 0 4.3984 0.4660 1.3454 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9723 -1.2096 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 1.6020 -1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 15 13 1 0 16 13 1 0 M RAD 2 3 2 14 2 M END	8,802	0.102222	-1.283212	-1.095399	-6.571549	-1.104782	5.466767	-83,065.240345
6,310	O=C(O)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1	RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0037 -0.9983 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -1.0439 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.0653 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 1.2078 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 1.2560 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.1459 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 0.1088 -0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 1.0700 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 2.1194 -1.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 0.7108 -1.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 1.6860 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 1.8893 -2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 2.7621 -3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2294 3.0656 -2.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 3.1825 -4.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 0.0251 0.4481 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -1.0029 0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 1.0199 0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 16 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 14 2 0 15 13 1 0 16 17 1 0 18 16 2 0 M CHG 2 16 1 17 -1 M END	8,804	-4.119546	-4.144951	-0.547933	-6.674953	-2.258545	4.416408	-25,252.123284
6,312	N#CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.8576 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 1.0466 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 1.0685 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 0.9052 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 0.7217 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 0.6968 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 0.4914 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.8967 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -1.9916 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 1.5154 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7562 1.1536 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6874 2.1222 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4349 3.4608 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 3.8451 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 2.8694 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 4.6858 1.6667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.3071 2.6762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 17 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 8 1 0 7 10 1 0 7 6 1 0 8 9 3 0 10 11 2 0 11 12 1 0 13 12 2 0 13 16 1 0 14 13 1 0 15 10 1 0 15 14 2 0 M END	8,806	0.919733	2.212745	-1.255795	-6.849106	-1.02859	5.820515	-41,199.105029
6,313	C[C@@H](COc1ccc(C(C)(C)C)cc1)O[S@H]([O])OCCCl	RDKit 3D 21 21 0 0 1 0 0 0 0 0999 V2000 2.2915 -1.4959 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -2.7196 1.0861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8971 -3.9492 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -3.5997 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -4.5358 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -4.1256 -3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -5.0039 -4.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -6.3184 -3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -6.7014 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -5.8322 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -7.2533 -5.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -8.6436 -4.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -7.4404 -6.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -6.6326 -5.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -3.0999 2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.3532 3.2431 S 0 0 2 0 0 0 0 0 0 0 0 0 -0.9608 -4.0844 2.3461 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5016 -1.7149 3.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -1.4630 3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 0.0355 3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 0.4939 3.5903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 15 1 0 3 2 1 0 4 3 1 0 5 10 2 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 11 12 1 0 11 8 1 0 13 11 1 0 14 11 1 0 15 16 1 0 16 17 1 6 18 16 1 0 18 19 1 0 20 19 1 0 20 21 1 0 M RAD 1 17 2 M END	8,809	1.990628	0.116706	-0.003316	-5.8314	-0.595929	5.23547	-47,475.042168
6,315	CC(C)(C)CC(C)(C)c1ccc(O)cc1	RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1659 1.5802 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 1.9587 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 1.6541 -2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 3.4693 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 1.0737 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 1.2973 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 0.0794 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 1.2723 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 2.5668 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 3.5407 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 4.6620 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 4.8357 3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 3.8736 3.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 2.7642 2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 5.9128 4.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 5 1 0 3 2 1 0 5 6 1 0 6 9 1 0 6 7 1 0 8 6 1 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 14 13 1 0 M END	8,814	1.117877	0.291389	-0.632572	-5.73616	0.035375	5.771535	-16,924.453835
6,316	C=CCc1ccc(OC)cc1	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5917 -1.3420 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 0.0361 0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 0.5515 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 1.9181 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 2.5340 2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 1.8165 3.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 0.4553 3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -0.1829 2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 2.4908 4.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 2.2693 4.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 1.7040 5.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 8 7 2 0 10 9 1 0 10 11 2 0 M END	8,815	0.157239	-1.15395	-0.160545	-5.706227	0.046259	5.752487	-12,611.915068
6,317	C=Cc1ccc(C)nc1	RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9346 0.0002 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.0772 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 1.0797 -0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.0327 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -0.1399 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -1.3431 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.3112 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -0.0474 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 -1.0562 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 2 0 M END	8,817	0.434008	-1.745448	-0.183589	-6.185148	-1.069407	5.11574	-9,932.31065
6,321	C=CC(=O)OCC	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.8385 -1.0248 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -0.5307 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 0.8975 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 1.3114 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.5633 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 2.7936 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 3.4226 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 4 5 2 0 6 7 2 0 M END	8,821	-1.089678	0.65673	-0.731461	-7.379728	-1.172811	6.206917	-9,409.330207
6,322	CCOC(=S)S	RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8053 0.4523 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -0.1141 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.4028 0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -2.1140 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -1.7161 0.5763 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -3.6435 1.8032 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 M END	8,823	-3.46156	1.522174	-0.311595	-6.345695	-1.368733	4.976962	-26,926.306027
6,323	O=C(NCO)NCO	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4666 0.0066 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -1.2678 1.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -1.7335 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -1.1693 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -2.8702 1.9479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -3.4578 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -3.8851 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 1.0912 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 3 2 1 0 3 5 1 0 4 3 2 0 6 5 1 0 7 6 1 0 M END	8,827	1.825693	-1.320819	1.820367	-7.249113	0.579603	7.828715	-12,362.513009
6,324	CCCCOC(=O)CCC(=O)OCCCC	RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 7.7525 -0.0671 8.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 -0.1025 7.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 0.7668 6.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 2.2614 6.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 3.0362 5.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 3.3657 4.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 3.0605 4.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 4.1881 3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 3.5385 2.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3181 4.3577 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7802 3.9223 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4601 5.6394 2.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2205 6.5227 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 7.1726 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 8.0499 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 8.6864 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 12 1 0 10 9 1 0 11 10 2 0 13 12 1 0 14 15 1 0 14 13 1 0 16 15 1 0 M END	8,830	1.049495	1.067068	2.003633	-7.159315	-0.008163	7.151152	-20,992.579864
6,325	CC(C)COC(=O)CCCCC(=O)OCC(C)C	RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 2.4655 -2.2275 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -1.5000 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 -2.2454 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -0.0602 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 0.7018 0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 1.3175 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 1.2593 2.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 2.0897 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 2.7084 2.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 3.5014 2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 4.1080 3.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2504 4.9108 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7516 5.0921 2.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7469 5.4131 4.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9499 6.2107 4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 5.3569 4.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4487 6.2642 4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2954 4.5294 5.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 5 6 1 0 6 7 2 0 8 6 1 0 8 9 1 0 10 9 1 0 10 11 1 0 12 11 1 0 12 14 1 0 13 12 2 0 15 16 1 0 15 14 1 0 16 18 1 0 17 16 1 0 M END	8,831	0.274732	-0.48653	0.105473	-7.303536	0.400007	7.703543	-23,132.328416
6,328	CCC(=O)OCC[C@@H](C)CCC=C(C)C	RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 3.9969 1.1362 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 1.2388 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 0.0592 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 0.1263 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -1.0972 0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 -2.3107 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -2.8953 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 -4.3096 -1.5408 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0929 -4.8839 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -4.3141 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8915 -5.7131 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 -5.6470 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2590 -6.1632 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 -6.9642 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7483 -5.9725 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 5 1 0 4 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 1 6 10 8 1 0 11 12 1 0 11 10 1 0 12 13 2 0 13 14 1 0 15 13 1 0 M END	8,834	-1.351752	-0.985563	0.732679	-6.160658	0.438103	6.598761	-17,967.648982
6,330	CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC	RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 13.9265 9.7387 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7027 8.7030 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6188 7.2503 -2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9162 6.7037 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9178 6.7308 -3.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1696 6.2576 -2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1499 6.2823 -3.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8565 5.3505 -4.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3003 4.0342 -4.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9403 3.1578 -5.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5126 2.9663 -5.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0132 2.2346 -6.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7022 1.7485 -7.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5063 2.0962 -6.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8455 1.4541 -7.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8815 2.3474 -9.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1866 1.7224 -10.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6911 1.5989 -10.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1274 0.6754 -9.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0446 2.6920 -10.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6106 2.7190 -10.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2303 3.2962 -9.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 3.4319 -8.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 4.6182 -9.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 4.6261 -9.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 5.7405 -9.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 6.9348 -8.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 8.0003 -9.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 9.3397 -8.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 10.4100 -9.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 9 1 0 8 7 1 0 10 11 1 0 10 9 1 0 12 14 1 0 12 11 1 0 13 12 2 0 15 14 1 0 16 15 1 0 17 18 1 0 17 16 1 0 18 19 2 0 20 21 1 0 20 18 1 0 21 22 1 0 22 23 1 0 24 25 1 0 24 23 1 0 26 25 1 0 26 27 1 0 28 27 1 0 28 29 1 0 30 29 1 0 M END	8,836	1.736072	2.961172	3.31618	-6.88448	0.288441	7.172921	-39,875.78485
6,331	CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC	RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 2.5742 -0.9405 2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -1.8052 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -3.0771 2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 -3.9447 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -3.2098 1.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 -3.7806 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -5.0198 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4618 -4.7567 2.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6905 -4.1909 3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3604 -3.9058 2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1202 -4.0189 4.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6186 -5.3438 5.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8887 -5.8896 4.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3465 -7.2200 5.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5960 -7.7657 4.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6440 -8.7464 3.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6715 -6.9915 4.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9348 -7.3886 4.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1000 -6.8196 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4308 -7.1036 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7107 -6.8786 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8442 -5.4001 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -4.6679 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0535 -3.1851 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 13 14 1 0 13 12 1 0 15 17 1 0 15 14 1 0 16 15 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 23 1 0 24 23 1 0 M END	8,837	-1.778543	0.573841	0.340434	-6.887202	0.195922	7.083124	-31,503.986866
6,333	CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)O	RDKit 3D 21 20 0 0 1 0 0 0 0 0999 V2000 3.8342 -7.8785 -6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -7.9082 -5.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -8.4784 -4.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -8.5026 -2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -9.1814 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -8.5542 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -7.1486 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3095 -6.7865 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -5.3607 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -4.9708 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -3.5470 2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -3.2844 3.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.8331 4.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -1.3714 5.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 0.0175 5.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 1.1720 4.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 2.5520 5.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 2.9955 5.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 2.4386 5.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 4.1291 6.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 -6.2311 -1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 15 1 0 17 18 1 0 18 20 1 0 19 18 2 0 7 21 1 6 M END	8,839	3.768987	1.49195	1.733781	-6.495358	0.236739	6.732097	-25,362.792605
6,334	CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC	RDKit 3D 22 21 0 0 1 0 0 0 0 0999 V2000 3.2426 -11.1220 -3.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -10.8259 -2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -10.3984 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -9.0475 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -8.5456 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 -9.3754 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -8.9484 2.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6360 -7.5182 2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -7.1479 4.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 -5.7814 4.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -4.5781 4.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -3.1990 4.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 -2.8140 5.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -3.0685 6.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 -2.0667 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5073 -2.3598 6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8775 -2.2557 7.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3933 -3.3886 8.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -3.2609 9.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7669 -4.5939 7.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -5.7289 8.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -9.1206 3.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 22 1 6 8 9 1 0 9 10 1 0 11 12 1 0 11 10 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 18 1 0 20 21 1 0 M END	8,840	1.848032	-0.166083	-0.509036	-7.015095	0.348306	7.363401	-26,465.836228
6,335	CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)OC	RDKit 3D 22 21 0 0 1 0 0 0 0 0999 V2000 9.7885 -3.1889 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.8796 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7570 -0.7616 -2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9699 0.5494 -3.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6535 1.2768 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.6051 -2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5360 3.3033 -0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8822 4.6945 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 4.6200 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 4.6667 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 4.5465 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 3.3053 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 3.2850 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 2.0502 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 2.0271 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.7772 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 0.7310 3.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 1.8610 4.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 2.7021 4.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.8230 3.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 2.8603 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.4812 0.1147 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 6 7 1 0 7 22 1 6 8 7 1 0 9 10 2 0 9 8 1 0 11 12 1 0 11 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 21 1 0 20 18 1 0 M END	8,841	-1.613767	0.147244	-2.638457	-6.639578	0.318373	6.957951	-26,432.710125
6,337	CC(C)=CCC/C(C)=C\C=O	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 3.8954 1.3620 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 0.4653 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.8117 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -1.6331 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -2.8228 2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 -3.8896 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -4.0240 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7555 -3.1860 2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 -3.3579 2.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -4.8406 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7678 1.1245 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 1 0 6 5 1 0 7 6 2 0 7 8 1 0 9 8 2 0 10 6 1 0 11 2 1 0 M END	8,843	-4.115028	0.579617	-0.178747	-6.362022	-1.376896	4.985126	-12,677.485472
6,339	O=CCCC[C@H](O)C=O	RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.0180 0.1442 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -1.0566 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -1.0893 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -0.2417 2.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 0.1053 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 1.2836 -0.9653 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6992 1.2530 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 1.2125 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.2726 -2.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 2 3 1 0 3 4 2 0 6 7 1 0 6 5 1 0 8 7 2 0 6 9 1 6 M END	8,845	-1.345084	-1.561778	0.535269	-7.066797	-1.09934	5.967457	-12,525.361952
6,342	CC(C)(C)CC(C)(C)S	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.0048 1.3070 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.7150 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 2.9579 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 2.0888 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 0.4845 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 0.3189 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.8559 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 1.5587 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -0.0867 1.1654 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 2 1 0 6 5 1 0 6 9 1 0 7 6 1 0 8 6 1 0 M END	8,851	-1.222861	-0.242589	-1.197997	-6.19059	0.655794	6.846384	-19,425.775959
6,343	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 4.5185 -4.2390 2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -3.1028 1.0422 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.2596 -3.8735 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -2.7751 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.6128 0.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -0.9309 0.4027 Si 0 0 0 0 0 4 0 0 0 0 0 0 5.3214 0.2807 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 -0.1047 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6434 -2.1721 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 -2.4898 -0.9663 Si 0 0 0 0 0 4 0 0 0 0 0 0 8.9602 -3.8622 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6299 -2.9673 -2.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 -1.1082 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 -0.2893 -1.1263 Si 0 0 0 0 0 4 0 0 0 0 0 0 11.3897 -0.4628 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4138 -1.0015 -2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9980 1.5189 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 2 1 0 6 5 1 0 6 8 1 0 7 6 1 0 9 6 1 0 10 9 1 0 10 11 1 0 12 10 1 0 13 10 1 0 14 13 1 0 14 15 1 0 16 14 1 0 17 14 1 0 M END	8,852	1.468233	-0.173847	-0.573884	-7.023258	1.159205	8.182463	-48,523.10866
6,344	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 0.8380 4.4600 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 4.0358 -0.4504 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.1050 4.4407 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 2.2078 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 4.9724 -1.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 5.4033 -1.8862 Si 0 0 0 0 0 4 0 0 0 0 0 0 5.3086 5.2552 -3.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 7.1431 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 4.3409 -1.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 3.8135 -1.0968 Si 0 0 0 0 0 4 0 0 0 0 0 0 8.2603 3.6706 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 2.1792 -2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6207 4.9624 -1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2015 5.3273 -2.2577 Si 0 0 0 0 0 4 0 0 0 0 0 0 10.2701 5.8371 -4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7955 6.6955 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1129 3.9668 -1.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4577 3.0208 -2.2943 Si 0 0 0 0 0 4 0 0 0 0 0 0 14.0098 4.0970 -2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5397 1.7418 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2625 2.1784 -3.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 2 1 0 6 5 1 0 6 8 1 0 6 9 1 0 7 6 1 0 9 10 1 0 10 11 1 0 12 10 1 0 13 10 1 0 14 17 1 0 14 13 1 0 14 16 1 0 15 14 1 0 18 19 1 0 18 17 1 0 18 20 1 0 21 18 1 0 M END	8,853	2.192197	-0.390986	-0.232048	-6.985163	1.088455	8.073618	-60,623.169847
6,345	COP(=O)(OC)O/C(C)=C/C(=O)N(C)C	RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 0.3143 0.3503 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -0.6644 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -2.0005 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -2.7520 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -2.2914 3.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -4.0301 2.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -4.6132 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -4.8715 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -0.1896 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 1.2707 -1.0941 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 1.8062 -0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 1.0326 -2.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 0.4785 -3.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 2.1498 -0.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 3.5874 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 4 1 0 4 6 1 0 4 5 2 0 6 8 1 0 7 6 1 0 9 2 1 0 10 14 1 0 10 9 1 0 10 11 2 0 12 10 1 0 13 12 1 0 14 15 1 0 M END	8,854	-1.584691	-1.141387	-2.981842	-6.326647	-0.647631	5.679016	-29,572.520781
6,346	CCCC(=O)Cl	RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8439 -0.4993 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.1183 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 1.4005 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 1.7999 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 1.0952 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 3.6272 -0.1599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 M END	8,855	-2.846128	-1.295613	0.275827	-8.076339	-1.020427	7.055912	-18,832.32874
6,347	CCOC(C)=O	RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.7102 1.3905 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.3398 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 0.5062 -0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.3846 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 2.0169 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 1.4566 -2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 2 0 6 4 1 0 M END	8,857	-1.338769	-1.02979	-0.511776	-7.28993	0.424498	7.714428	-8,373.139579
6,348	CC(=O)C=C(C)C	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8618 -0.4622 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 0.0292 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 0.6478 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 1.0542 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.6043 3.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 0.8225 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -0.2310 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 6 1 0 4 5 2 0 7 2 1 0 M END	8,858	-1.70439	-1.794313	-3.052969	-6.492636	-1.210907	5.28173	-8,431.964684
6,349	NC(=O)N=C(N)N	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.3163 -0.2088 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 1.1009 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 1.8114 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 1.3613 1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 3.1653 0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -0.8818 -1.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.9885 0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 2 3 1 0 3 4 2 0 5 3 1 0 6 1 1 0 M END	8,859	-1.487582	-1.686401	-1.967319	-6.293993	0.272114	6.566107	-10,179.457183
6,350	Nc1cccc(N)n1	RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.2249 -0.7021 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -1.4064 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -0.6583 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 0.6823 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 1.3396 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 0.6892 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 2.7234 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -1.2798 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 5 7 1 0 6 5 1 0 8 3 1 0 M END	8,861	-0.153882	-0.08485	-0.001141	-5.156557	0.165989	5.322547	-9,769.188415
6,352	COC(C[C@@H](C)CCCC(C)(C)O)OC	RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 2.7386 -2.2156 2.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -1.4626 1.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6625 -2.0016 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -1.7685 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.4132 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -2.3563 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -0.9203 2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -3.1114 2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -2.9578 3.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 0.0564 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 0.9269 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 2.2685 0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 3.2054 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 0.6537 -1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 0.8565 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 1 1 1 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 1 0 6 9 1 0 8 6 1 0 11 12 1 0 11 10 1 0 13 12 1 0 14 11 1 0 15 14 1 0 M END	8,863	-0.021398	-0.469395	-1.292785	-7.020537	1.727923	8.74846	-19,009.570689
6,353	CCc1cccc(CC)c1	RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.2417 -0.6455 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.0963 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 1.3467 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.3951 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 3.7383 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 4.0272 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 2.9978 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.6665 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 4.8494 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 5.2671 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 2 0 5 4 1 0 5 9 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 10 1 0 M END	8,864	-0.241965	-0.055364	0.034079	-6.266782	0.182316	6.449098	-10,599.15421
6,355	CCOC(=O)CC(C)=O	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.0136 -1.5735 -2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -0.3416 -3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 0.8264 -3.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 1.5047 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 1.2095 -1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 2.6926 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 2.6317 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 2.3623 -2.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 2.9330 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 6 7 1 0 7 9 1 0 8 7 2 0 M END	8,868	-2.246588	0.007159	-0.192818	-6.840942	-0.699333	6.14161	-12,526.606813
6,357	C=C(C)C(=O)OCCCCCC	RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.5085 0.1699 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 0.0548 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 1.4098 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 1.3004 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 2.6596 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 2.5742 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0746 1.9633 0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 2.7861 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 3.9846 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0074 2.0784 2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 0.7560 2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3715 2.9677 4.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 10 12 1 0 11 10 2 0 M END	8,872	-0.12229	-1.65575	-0.333906	-7.246392	-1.020427	6.225965	-14,758.372455
6,359	C=CCOC(=O)CCCCCC	RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.9217 1.3617 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 0.0855 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 0.1747 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -1.0998 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -1.0021 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 -2.2595 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 -3.4476 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 -3.3910 3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 -4.5982 2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -5.8056 2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -6.3687 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 -7.5694 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 7 1 0 9 10 1 0 11 10 1 0 12 11 2 0 M END	8,878	1.249539	-0.643069	-0.45375	-7.224623	0.11973	7.344353	-14,758.135569
6,360	C=CCOC(=O)OCCOCCOC(=O)OCC=C	RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 15.4812 6.1560 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5995 4.8759 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4818 3.8847 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3488 3.2582 0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5538 2.1841 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0125 1.6587 1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4753 1.7748 -0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6232 0.6395 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1523 1.0149 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 1.8913 -1.9834 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8238 2.7899 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2944 4.1873 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9366 4.2302 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1164 4.2435 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 4.1847 0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8829 4.3436 2.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2130 4.0804 3.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1906 2.6070 3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 1.9357 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 3 1 0 5 4 1 0 5 6 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 16 1 0 15 14 2 0 16 17 1 0 17 18 1 0 18 19 2 0 M END	8,879	-0.306763	0.03867	0.888506	-6.90625	0.130615	7.036864	-27,065.48971
6,362	ClCCCCl	RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0024 0.0281 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 1.3422 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 1.6632 2.3375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -0.0282 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.1499 -1.3279 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 5 4 1 0 M END	8,881	-1.420346	-1.843624	-0.551641	-8.060012	0.517016	8.577029	-28,254.526811
6,366	CCCCCCCCCCCC(=O)NC(C)(C)O	RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 10.8171 4.4154 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0978 3.1318 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9853 2.0982 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2676 0.8094 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2142 -0.2839 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 0.0767 2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2074 -1.0667 3.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5026 -1.4638 4.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.5665 5.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5993 -2.9368 6.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4168 -4.0545 7.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7523 -4.4844 7.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7553 -4.6318 6.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7293 -4.7277 8.9951 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9125 -5.0182 9.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6293 -6.2775 9.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8428 -3.8073 9.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4049 -5.2046 11.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 14 1 0 13 12 2 0 14 15 1 0 15 17 1 0 15 18 1 0 16 15 1 0 M END	8,889	-2.107782	-0.52374	1.250883	-6.54978	0.745592	7.295372	-21,646.83767
6,369	C1CCOCC1	RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.7416 1.2896 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 1.2422 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.0579 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.2039 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.2254 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -0.0043 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 0 5 6 1 0 M END	8,894	0.63552	1.123588	-0.564463	-6.601482	2.451746	9.053228	-7,395.254645
6,370	O=C(O)CNCC(=O)O	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.6843 -0.2138 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 -0.1057 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 0.2718 -0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -0.5041 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -0.2104 0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -0.6136 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.9050 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -0.8826 1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -1.2258 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 1 1 0 5 6 1 0 7 6 1 0 7 8 2 0 9 7 1 0 M END	8,897	-0.283786	0.177073	1.155513	-7.619188	-0.465315	7.153873	-13,940.052888
6,371	CCCCCCCC/C=C/CCCCCCCC(=O)OCCCC	RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 21.1290 2.5283 5.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2198 2.8700 4.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8534 2.5451 2.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7030 3.3828 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4127 3.0631 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3301 3.9396 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9196 3.7553 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8673 4.5923 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4504 4.4847 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0093 3.7384 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5790 3.6744 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3985 4.1681 3.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9527 4.1039 3.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3995 2.6848 3.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9795 2.6802 4.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 1.2852 4.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0394 0.3987 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 0.8958 7.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 1.6828 7.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7504 0.3212 8.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6574 0.6718 9.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -0.2197 10.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0258 -1.7116 10.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 -2.5791 10.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 8 9 1 0 8 7 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 23 22 1 0 23 24 1 0 M END	8,898	1.161014	-1.09819	0.191708	-6.332089	0.419055	6.751145	-27,595.529751
6,373	CCCCCCC	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.1091 -0.7762 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.3853 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 0.8875 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 1.2861 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 2.5597 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 2.9576 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 4.2294 3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END	8,900	0.046463	-0.028441	0.000801	-8.14981	2.503447	10.653257	-7,521.204587
6,374	C/C=C/C=C/C=O	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8202 0.0505 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 0.2189 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 0.2190 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 0.3854 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 0.3919 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 0.5676 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 0.5834 2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 4 5 2 0 6 5 1 0 6 7 2 0 M END	8,901	-4.439234	-0.25385	-2.156906	-6.566107	-1.934729	4.631378	-8,398.534956
6,375	CCCNCCC	RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 4.3008 -1.6686 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -1.5385 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -0.8971 -2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 0.4990 -2.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 1.1497 -3.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 2.6270 -3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 2.8638 -2.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 7 1 0 M END	8,902	0.620075	-0.353758	-0.338315	-5.8314	2.138815	7.970215	-7,957.20033
6,376	C=C(C)C(=O)OCCCCCCCCCCCC	RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 2.7045 -3.3102 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -2.8095 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -1.8888 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 -2.5650 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -1.6240 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 -2.2354 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -3.3885 2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5471 -3.9039 2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -5.1225 3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 -4.8468 4.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -6.0607 5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8939 -6.5101 6.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -5.4557 7.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1114 -5.3523 8.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -6.0930 9.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7817 -4.2374 9.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6713 -3.4382 8.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3726 -4.1023 10.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 18 1 0 17 16 2 0 M END	8,906	0.805587	0.918815	-1.194671	-7.246392	-1.017706	6.228686	-21,176.914877
6,378	CCCCCCOC(C)=O	RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.2135 -0.5287 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -0.4098 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -1.6865 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -1.5747 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -2.8582 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -2.7723 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6915 -2.5024 0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8691 -3.5758 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6834 -4.7229 0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.1382 2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 M END	8,908	-0.087735	1.784218	-0.052928	-7.284488	0.419055	7.703543	-12,652.260845
6,379	CCCCOCCCC	RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.7389 -1.8076 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -0.2944 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 0.1008 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 1.6163 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 2.3308 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 2.2746 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 3.1798 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 2.7318 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2915 3.6547 -2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M END	8,909	0.109043	-0.570984	0.842409	-6.696722	2.310247	9.006968	-10,637.384334
6,380	NCCCCCCNC(=O)O	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1211 0.4173 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -0.2534 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -0.5263 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -1.1773 -3.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -2.5283 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -2.7442 -3.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -1.8933 -4.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -4.0460 -3.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 0.7196 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 1.3665 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6880 2.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 8 1 0 6 5 1 0 7 6 2 0 9 10 1 0 10 11 1 0 M END	8,913	-4.138179	-2.116371	3.483651	-6.212359	1.061244	7.273603	-14,594.541927
6,382	CCCCCCCCCCN	RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 2.7283 3.9365 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 4.5756 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 3.5830 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 2.5585 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 1.6446 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 0.5129 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 0.9576 -3.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 1.0655 -4.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 1.5881 -5.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 0.7347 -6.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -0.6206 -6.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 M END	8,916	1.343409	-0.174655	0.022857	-6.206917	1.869422	8.076339	-12,236.168651
6,385	CCCCCCCCCCCCBr	RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 6.8997 2.3012 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 1.0504 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 0.3787 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -0.3355 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 -1.8428 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -2.2216 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 -3.7283 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 -4.0989 -2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -5.6069 -2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -6.3043 -3.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1439 -7.7914 -3.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -8.4723 -4.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -10.3959 -4.6970 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 M END	8,919	-0.130353	2.606009	0.718288	-7.374285	-0.114288	7.259998	-82,892.470945
6,387	CCCCOCCOCCOCCO	RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 7.8249 2.3841 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 1.2342 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4576 1.5558 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 2.6386 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 2.2091 -1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 3.1608 -2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 2.5727 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 3.5360 -4.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 3.1036 -6.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 4.2272 -7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 5.2520 -6.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 6.3737 -7.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 7.2988 -7.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8548 6.6518 -7.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 12 13 1 0 12 11 1 0 14 13 1 0 M END	8,923	-2.148277	-0.888004	0.215175	-6.857269	2.076229	8.933498	-18,916.204423
6,388	NCCCCCCNCCCCCCN	RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 1.5705 -3.1422 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 -3.5001 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -2.2710 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -2.5957 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -3.1137 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 -3.4542 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -3.9312 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -5.2672 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 -5.7684 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -6.0939 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3396 -4.9707 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7997 -4.6881 1.6646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -4.3298 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -4.9514 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -5.6557 2.4524 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 11 10 1 0 11 12 1 0 13 14 1 0 15 14 1 0 M END	8,924	-0.145918	-2.019444	0.120274	-5.575613	2.138815	7.714428	-17,387.413457
6,389	COCCOCCOCCOCCOC	RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 5.0811 1.6369 -3.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 2.4935 -4.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 3.8690 -4.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1236 4.3059 -4.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 3.8916 -3.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 4.7143 -2.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 4.1940 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 5.0431 -0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9614 4.6095 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3866 4.9360 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 4.0584 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0121 4.4019 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2336 3.9608 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4532 4.2842 -1.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8694 3.3389 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 14 13 1 0 15 14 1 0 M END	8,925	1.182535	0.222134	0.968421	-6.31032	2.117046	8.427366	-20,962.041642
6,390	CCCCCCCCCCCCCCCCN	RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 7.8298 7.8433 -5.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 6.3781 -5.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 5.3616 -5.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 5.3534 -6.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 5.0381 -7.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 3.6616 -8.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 2.4699 -7.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 1.0998 -8.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9778 0.6523 -7.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 -0.7395 -7.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6497 -1.2077 -6.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 -2.5902 -7.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3921 -3.0582 -6.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1197 -3.2170 -4.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9730 -4.1518 -4.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1537 -5.6588 -4.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9307 -6.1475 -5.8881 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 11 1 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 0 17 16 1 0 M END	8,926	-0.104884	1.561817	-0.055088	-6.111677	1.809557	7.921234	-18,654.751825
6,393	CN1CC[C@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5	RDKit 3D 22 26 0 0 1 0 0 0 0 0999 V2000 1.5514 0.1711 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 0.5378 0.2231 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7893 -0.7362 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -1.3277 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -1.2505 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -0.2410 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 1.2028 -2.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7796 1.4765 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3809 1.5406 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 1.7386 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 2.4108 -2.9222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 2.5689 -2.5481 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3475 3.6860 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 3.7672 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 2.7581 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 2.6325 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 3.6123 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 4.6842 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 4.7535 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 3.5527 2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 1.3769 1.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 1.8290 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 21 1 0 3 4 2 0 5 3 1 0 7 6 1 1 6 5 1 0 7 8 1 0 8 9 1 1 8 15 1 0 8 2 1 0 10 9 1 0 11 12 1 0 11 10 1 0 12 7 1 0 12 13 1 6 13 14 1 0 14 19 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 20 1 0 18 17 2 0 19 18 1 0 22 11 1 0 M END	8,930	-0.229061	-0.530787	-3.619134	-5.548401	-0.497968	5.050433	-26,635.043116
6,394	C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	RDKit 3D 27 31 0 0 1 0 0 0 0 0999 V2000 2.3979 -0.2768 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 0.2869 1.6954 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5307 1.4125 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 2.6426 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 3.2314 2.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8273 2.1454 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 0.9253 2.8892 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9365 -0.1246 3.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -1.1567 3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 -1.8330 2.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6925 -0.8058 1.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0574 -1.5254 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -2.9904 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -3.8426 0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6680 -3.1957 2.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6549 -4.2552 2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -5.5948 2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -5.3254 0.8801 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8015 -5.5916 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 -6.2234 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 -6.3120 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 -6.7923 -2.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9416 -5.7161 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 -5.2437 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -3.0928 3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 -3.9867 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 3.9301 2.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 9 8 1 0 10 15 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 6 13 12 1 0 13 14 1 0 14 26 1 1 14 15 1 0 15 16 1 0 15 25 1 1 17 16 1 0 18 14 1 0 18 17 1 0 19 24 1 0 18 19 1 6 20 19 2 0 21 20 1 0 21 23 1 0 22 21 2 0 23 24 1 0 5 27 1 6 M END	8,932	-2.259397	0.698157	4.663026	-7.031422	-1.112946	5.918476	-32,593.625091
6,396	O=C(CCl)C1CCN(C(O)(c2ccccc2)c2ccccc2)CC1	RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 0.5415 0.5250 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.8715 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.8755 0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 1.9419 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 1.6795 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.5195 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 2.8622 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 3.9261 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 2.9102 -2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.7671 -3.3941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.8003 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 0.5042 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -0.2497 2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -0.6478 4.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -0.3092 4.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 0.4233 4.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 0.8225 2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 2.0287 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 1.9770 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8315 3.1160 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 4.3272 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 4.3892 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 3.2510 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -0.3222 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 11 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 8 2 0 7 6 1 0 9 7 1 0 10 9 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 11 1 0 18 23 1 0 19 18 2 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 11 1 0 M END	8,939	-0.410428	-0.965123	0.556143	-5.907592	-1.091177	4.816415	-39,204.855486
6,397	CCCCCCC1(CC)C(=O)NC(=O)NC1=O	RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 3.3052 -3.0742 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -3.4502 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 -2.5847 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -2.9706 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -2.7540 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -3.0673 3.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -2.9060 4.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -3.9115 4.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -3.6876 4.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -5.1624 5.4277 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 -5.5298 6.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 -6.6273 6.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -4.5188 6.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 -3.2173 5.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2856 -2.4175 6.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 -1.4824 5.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -0.2882 4.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 1 0 7 14 1 0 8 10 1 0 9 8 2 0 10 11 1 0 11 13 1 0 11 12 2 0 14 15 2 0 14 13 1 0 17 16 1 0 M END	8,942	0.189162	0.340292	-1.243404	-7.262719	-1.28982	5.972899	-21,893.342155
6,403	CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 6.9073 -3.9726 3.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -3.8167 3.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -3.7387 4.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -3.6898 1.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4625 -4.1661 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -4.0302 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 -4.5788 -0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0145 -4.3276 1.3302 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8152 -3.3665 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -3.7473 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -4.4993 -0.7423 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3561 -4.1237 -1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4094 -2.6487 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -2.2360 -2.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -2.9569 -2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -4.3247 -1.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5954 -4.4664 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -3.1244 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -2.3584 -2.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1381 -2.4669 -3.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -2.8850 -3.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -5.4423 -2.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -5.6754 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 1 5 4 1 0 7 6 1 6 6 5 1 0 7 8 1 0 8 9 1 0 8 4 1 0 8 23 1 1 10 9 1 0 11 10 1 1 12 11 1 0 12 7 1 0 12 13 1 1 14 13 1 0 15 14 2 0 15 16 1 0 16 22 1 6 16 17 1 0 16 11 1 0 17 18 1 0 19 18 1 0 20 15 1 0 20 19 1 0 19 21 1 6 M END	8,955	1.479913	0.279975	-0.374107	-6.128004	-0.342863	5.78514	-26,393.117178
6,406	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C	RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 6.0574 -1.2840 4.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -0.9953 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -2.0238 2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -1.7876 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 -0.4535 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 0.5921 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 0.3409 3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 1.4955 3.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.2463 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -1.3120 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -1.0699 -2.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -2.1186 -2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -1.9716 -3.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -3.4283 -2.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -3.8072 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -4.9683 -1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -2.6361 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -2.8602 0.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 1.1120 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 1.8177 0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3738 1.1124 0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7721 1.9023 0.6916 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7473 1.8942 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 2.6267 2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 2.8285 4.2286 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 3.2921 4.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 3.8142 4.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 1.4086 4.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 1.2085 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -0.1796 0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 3.1373 -0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 9 5 1 0 10 17 1 0 10 9 1 0 11 10 2 0 12 14 1 0 12 11 1 0 13 12 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 4 1 0 19 9 1 0 19 20 1 0 21 20 1 0 21 30 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 28 1 0 25 27 1 0 22 29 1 1 20 31 1 6 M END	8,965	-1.835521	6.142797	6.806674	-5.986505	-2.576918	3.409587	-51,645.048633
6,407	C=CCN1Cc2ccccc2-c2ccccc2C1	RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.5165 1.9630 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 1.8989 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 0.6532 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 0.4182 -0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -0.5441 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -2.0122 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -2.8220 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 -4.1778 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 -4.7396 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -3.9444 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 -2.5794 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5322 -1.7361 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -2.2089 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 -1.4185 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3804 -0.1329 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 0.3464 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -0.4374 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 0.0595 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 4 18 1 0 5 6 1 0 5 4 1 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 11 10 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 17 1 0 M END	8,966	-0.151547	-0.541317	-0.010919	-5.605545	-0.704775	4.90077	-19,395.457249
6,408	COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O	RDKit 3D 26 30 0 0 1 0 0 0 0 0999 V2000 3.8978 -0.7371 4.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -0.8918 2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.6493 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8004 -0.3015 2.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -0.8633 0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0442 0.2249 -0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8037 -0.0710 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -1.2020 -2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -2.5132 -1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8056 -2.2635 0.0537 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4728 -3.4265 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -4.7477 0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4005 -5.9977 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -7.1041 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -7.1434 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -5.9888 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -4.7487 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -3.4809 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -8.0902 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -9.3990 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -10.0883 3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -9.4956 3.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 -8.2016 3.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 -7.5127 2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -6.2373 2.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 0.2679 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 1 6 26 1 6 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 1 9 18 1 0 9 10 1 0 10 5 1 0 10 11 1 1 12 11 1 1 12 13 1 0 13 25 1 0 14 13 2 0 14 19 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 23 22 1 0 24 23 2 0 25 24 1 0 M END	8,969	-1.501534	1.613882	0.56851	-5.102135	-0.209528	4.892607	-31,322.142358
6,409	CC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C	RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 13.2702 7.0695 -6.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3036 7.0181 -5.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9103 7.9854 -3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5244 5.6008 -4.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0411 4.5422 -5.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9684 3.6704 -6.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3893 2.8524 -5.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4206 2.0009 -5.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9998 1.9214 -6.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8659 1.2287 -4.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3842 1.9379 -3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7279 1.2774 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 -0.1043 -2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 -0.8227 -3.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7085 -0.1704 -4.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3518 -0.9651 -5.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3536 -0.6217 -6.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7051 -2.1319 -5.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2639 -2.9971 -6.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4024 -3.8662 -6.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9810 -4.8061 -5.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0931 -5.7149 -4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6437 -6.7017 -5.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2287 -4.9146 -3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 16 1 0 19 20 1 0 19 18 1 0 20 21 1 0 21 22 1 0 22 24 1 0 23 22 1 0 M END	8,970	-0.004891	-0.396557	2.218052	-6.876317	-1.308868	5.567449	-29,419.181591
6,410	CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.1631 -1.1660 9.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -0.0704 8.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -0.0048 7.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 -1.2072 6.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -0.8933 5.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.0439 4.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 0.3388 3.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 1.4110 2.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 1.2274 1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.0377 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -0.1606 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 0.9922 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 2.2212 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 2.3929 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 3.6312 1.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 3.7985 2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 2.7286 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 3.0623 4.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 4.3461 4.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 5.3736 4.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 5.1247 3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 7.0035 5.0141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -1.4243 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -1.6132 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 0.5295 7.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 2.0467 7.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 2.7452 7.1265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 17 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 9 1 0 15 16 2 0 16 21 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 19 1 0 20 22 1 0 21 20 2 0 23 11 1 0 24 23 1 0 25 3 1 0 26 25 1 0 27 26 1 0 M END	8,972	-0.892082	-6.665779	-0.284361	-5.172884	-1.902076	3.270808	-53,746.694925
6,411	CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O	RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 4.7725 -1.0752 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -2.4313 -1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -2.6267 -1.3473 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6035 -2.4956 0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2354 -3.6023 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -4.2908 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -2.3474 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -3.9806 -2.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1820 -4.3529 -2.1192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9424 -5.5341 -3.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -6.0175 -2.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -4.7334 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -3.9189 -3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 7 1 6 4 5 1 0 5 6 2 0 8 3 1 0 9 8 1 0 9 12 1 1 10 11 1 0 10 9 1 0 8 13 1 6 M END	8,973	0.959309	2.105455	-3.779931	-6.514406	-0.533343	5.981062	-19,767.473967
6,412	Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 1.2985 0.0959 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -0.7315 0.8016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 0.0765 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 1.4064 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 1.4115 0.5862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 2.5302 0.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1295 3.7369 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1175 4.8973 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9073 4.4639 1.0591 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8430 3.0148 1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 5.0030 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 4.4351 3.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 4.9129 -1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 3.6162 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 2.4395 2.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 2.0418 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 0.8303 3.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -0.1891 2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 -1.4306 2.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 3.3160 4.2644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 3 18 2 0 4 3 1 0 4 15 2 0 5 4 1 0 6 5 1 1 6 10 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 9 11 1 1 11 12 1 0 8 13 1 6 7 14 1 6 15 16 1 0 16 17 2 0 16 20 1 0 18 19 1 0 18 17 1 0 M END	8,974	1.683257	-0.312836	-3.595999	-6.206917	-0.821784	5.385133	-38,724.966875
6,413	Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 0.6492 0.3938 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -0.2763 1.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 0.5898 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 1.7950 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 1.6602 0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 2.6139 0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2083 3.9042 -0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3735 4.8996 -0.1034 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1142 4.4220 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7742 3.0218 1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 5.1888 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 5.4029 2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 4.7159 -1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.7620 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 2.8361 2.8886 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 2.5783 3.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 1.5022 4.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 0.4709 3.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 -0.6469 3.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 3.5691 4.7390 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 3 18 2 0 4 3 1 0 4 15 2 0 5 4 1 0 6 5 1 1 6 10 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 9 11 1 1 11 12 1 0 8 13 1 6 7 14 1 6 15 16 1 0 16 17 2 0 16 20 1 0 18 19 1 0 18 17 1 0 M END	8,975	2.188284	-1.152507	-2.3884	-6.21508	-0.721102	5.493979	-28,919.494107
6,416	CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O	RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 -3.4197 2.5002 4.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 3.9756 4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 4.0844 4.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 5.3142 4.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 5.3476 4.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 6.6060 4.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 6.7249 4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 7.9599 4.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 9.1487 4.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 9.0715 4.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 7.8143 4.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 7.7264 4.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 6.5148 4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 4.0785 4.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 3.8372 5.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 3.2215 3.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 2.0312 3.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8920 0.6389 3.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7659 0.3703 1.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 1.7397 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 2.3602 0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -0.2916 0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3327 -0.6814 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 0.6422 2.4101 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -2.0638 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -0.6128 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -1.4990 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -2.1353 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 -1.7947 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 5 1 0 14 15 2 0 16 14 1 0 17 16 1 6 18 17 1 0 19 18 1 0 20 19 1 0 20 17 1 0 21 20 2 0 22 23 1 0 22 19 1 0 23 25 1 0 23 24 1 0 18 24 1 6 26 23 1 0 22 27 1 1 27 29 1 0 28 27 2 0 M END	8,982	-5.505857	1.900577	2.290678	-5.798746	-1.382338	4.416408	-46,186.094612
6,417	Cc1[nH]c(=O)[nH]c(=O)c1CO	RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9702 -0.3346 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -0.0927 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 1.1233 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 1.1817 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 2.2049 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 -0.0708 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -1.3210 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 -2.3734 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -1.2568 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 2.4459 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 2.9191 1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 10 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 9 1 0 7 6 1 0 8 7 2 0 9 2 1 0 10 11 1 0 M END	8,983	-4.793944	-2.727252	-0.420366	-6.713049	-1.167368	5.54568	-15,473.905042
6,419	Nc1c(Br)cc(Br)cc1Br	RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6910 1.2095 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 1.2037 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 0.0049 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -1.1924 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -1.2541 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -0.0048 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 0.0234 -0.0631 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -2.4444 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -2.8351 -0.0636 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 2.8646 0.0493 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 5 8 1 0 6 1 1 0 7 6 1 0 9 4 1 0 M END	8,986	-0.93233	-1.621951	-0.853161	-6.040927	-1.308868	4.73206	-217,893.612796
6,420	CCN(CC)C(=S)S	RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.0486 -0.0446 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -0.3816 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -1.7021 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -2.8313 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -3.0679 2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -1.8225 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 -0.5669 0.0284 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -3.5142 0.5666 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 8 1 0 6 3 1 0 7 6 2 0 M END	8,987	-3.809362	-1.502861	0.90003	-5.66541	-0.734707	4.930703	-28,525.394211
6,421	O=C(O)[C@H]1CCCN1	RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 -0.7954 -1.0993 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 0.3470 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.1782 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1427 0.2503 -0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -1.0721 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 1.7089 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 2.4705 -1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 1.2413 -2.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 3 4 1 0 3 2 1 0 4 5 1 0 3 6 1 6 7 6 2 0 8 6 1 0 M END	8,988	2.09244	-3.096985	4.221681	-6.547059	0.555112	7.102171	-10,915.9724

6,267

CC1=CC(=O)C(C)=CC1=O

RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0026 -0.0030 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 0.1205 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 1.2909 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 1.3733 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 2.4591 -0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 0.0960 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -1.0744 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.1568 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -2.2426 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 0.2195 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 7 2 0 6 4 1 0 7 8 1 0 8 9 2 0 8 2 1 0 10 6 1 0 M END

8,718

-0.000061

-0.000125

-0.000072

-7.110335

-3.240876

3.869459

-12,519.875048

6,268

CC[C@@H](C)CO

RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 3.1073 1.2828 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.1259 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -1.2839 0.4142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6158 -2.6166 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 -1.3933 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 -2.4238 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 6 5 3 1 0 5 6 1 0 M END

8,723

-0.928507

1.300149

0.556447

-7.047749

2.046296

9.094045

-7,428.024274

6,269

BrC1CCCC1

RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6720 -1.0415 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 0.4532 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.2667 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 0.3667 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -1.0376 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 0.5018 -1.8182 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 4 1 0 M END

8,728

-1.210957

-0.288937

2.22515

-7.281767

-0.163268

7.118498

-75,371.247748

6,270

CCCC[C@@H](CC)COC(=O)c1cccc(C(=O)OC[C@@H](CC)CCCC)c1

RDKit 3D 28 28 0 0 1 0 0 0 0 0999 V2000 7.3499 -3.2848 -7.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9966 -2.1523 -6.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0455 -2.3971 -4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9339 -3.5795 -4.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1398 -3.7652 -3.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8277 -4.0145 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 -2.7542 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1670 -4.8711 -2.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6842 -6.1477 -3.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4549 -7.1328 -2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6220 -7.0215 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9694 -8.3842 -3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7916 -8.4839 -4.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3331 -9.6811 -4.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0541 -10.7775 -4.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 -10.6775 -2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6881 -9.4852 -2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1201 -9.8450 -6.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7134 -10.8713 -6.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4310 -8.7226 -7.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2671 -8.7291 -8.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5821 -8.3526 -9.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0135 -6.9191 -8.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1138 -6.3213 -9.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7018 -9.3852 -8.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4195 -10.8341 -9.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 -11.0178 -10.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0327 -12.4893 -11.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 8 1 0 5 6 1 0 6 7 1 0 9 8 1 0 9 10 1 0 10 11 2 0 12 10 1 0 12 17 2 0 13 12 1 0 14 13 2 0 14 15 1 0 15 16 2 0 16 17 1 0 18 14 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 25 1 1 22 23 1 0 22 21 1 0 24 23 1 0 26 25 1 0 27 26 1 0 28 27 1 0 M END

8,733

0.401948

1.92369

-1.368383

-7.213738

-1.52928

5.684458

-33,698.53803

6,271

CCCCCCCCCc1ccc(O)c(CCCCCCCCC)c1

RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 14.4599 6.2792 -7.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1476 4.9625 -7.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1492 4.4550 -8.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5324 3.9269 -9.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3074 2.4050 -9.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2977 1.8332 -8.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0542 0.3291 -8.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0527 -0.2518 -7.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7775 -1.7618 -8.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9713 -2.6528 -7.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3725 -2.9232 -6.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4760 -3.7207 -6.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2132 -4.2618 -7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8380 -4.0113 -8.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7251 -3.2166 -8.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3029 -5.0435 -6.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8598 -3.9845 -4.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0634 -5.0964 -3.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2288 -6.5241 -4.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2065 -6.9090 -5.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4317 -8.3071 -6.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6058 -8.3710 -7.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0126 -9.7740 -7.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9649 -10.5452 -8.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9862 -11.4060 -7.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 1 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 17 1 0 13 16 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 17 18 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 25 1 0 24 23 1 0 M END

8,735

0.343536

0.10968

-1.061335

-5.681737

0.02449

5.706227

-27,622.301619

6,272

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

RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 0.9841 -0.1265 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -0.2041 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.8860 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 0.7958 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 1.7711 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 3.0021 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 3.3572 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 3.9483 -2.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8153 4.1594 -3.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 5.1762 -1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 2 0 8 10 1 0 8 6 1 0 8 9 1 6 M END

8,738

-1.406505

-2.861974

-0.276987

-7.1702

0.038096

7.208296

-13,629.070496

6,273

NS(=O)(=O)c1ccc(C(=O)O)cc1

RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6158 1.1749 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.2118 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 0.0099 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -1.2221 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -1.2477 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -0.0524 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -0.0164 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 0.9332 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -1.1221 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 0.0480 -0.1876 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 1.3205 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 -1.2484 0.2842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 0.1145 -1.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 7 9 1 0 8 7 2 0 10 3 1 0 10 12 2 0 10 11 2 0 13 10 1 0 M END

8,739

1.792815

-1.897322

-1.785039

-7.597419

-2.089834

5.507584

-27,884.307826

6,275

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

RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.4945 1.2084 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 1.0598 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -0.1804 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -1.3102 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -1.2313 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 0.0553 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.1571 0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -2.5578 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -2.4903 -0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -3.7377 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 2.1534 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 1.8998 -0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 3.4102 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 3 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 10 1 0 8 4 1 0 9 8 2 0 11 2 1 0 11 13 1 0 12 11 2 0 M END

8,743

-1.769739

0.109688

0.83925

-6.952509

-2.41365

4.538859

-19,065.048609

6,277

CN(C)c1ccc(N=O)cc1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.4595 0.8202 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 0.0248 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -1.3162 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 0.5351 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 1.8382 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 2.3375 2.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 1.5738 3.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 0.2817 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -0.2299 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 2.1812 4.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 1.4928 4.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 7 10 1 0 8 7 1 0 9 8 2 0 10 11 2 0 M END

8,749

-3.938377

-2.310185

-5.970515

-5.251797

-1.964662

3.287135

-13,483.621814

6,278

O=C(O)CN(CC(=O)O)CC(=O)O

RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 -0.0159 0.7718 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.3375 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.8424 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 1.2524 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 0.5321 -2.8475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -0.8233 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -1.0488 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -0.6526 -2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -1.6325 -1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.6437 -3.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 2.2838 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 3.0624 -1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 1.9412 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 1 1 0 6 5 1 0 6 7 1 0 7 9 1 0 8 7 2 0 10 5 1 0 10 11 1 0 11 13 1 0 11 12 2 0 M END

8,758

-3.122525

0.032195

-3.753773

-6.579713

-1.284377

5.295336

-20,140.691411

6,279

O=C(O)CN(CCO)CCO

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 0.4935 -0.1173 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -0.0739 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 0.8273 -2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -0.5974 -1.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -1.9587 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -3.0666 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -3.0957 -0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.3441 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 0.3306 -2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 0.7998 -3.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 -0.2250 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 5 4 1 0 5 6 1 0 6 7 1 0 8 9 1 0 8 4 1 0 9 11 1 0 10 9 2 0 M END

8,761

-5.602797

-3.52599

2.335186

-6.28583

0.726544

7.012374

-16,111.22053

6,280

CCC(=O)OCC(COC(=O)CC)OC(=O)CC

RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 1.7053 -4.1395 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -4.5936 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -3.4026 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5264 -2.6797 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -3.2146 -0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -2.0388 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -2.3348 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -2.8401 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5788 -2.9397 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3034 -1.7944 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 -0.7245 -0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7523 -2.0507 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6065 -0.7851 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -3.3484 -2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 -2.9352 -3.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0791 -1.7837 -4.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 -4.1041 -4.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 -3.6948 -6.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 5 1 0 7 6 1 0 7 8 1 0 9 10 1 0 9 8 1 0 10 11 2 0 12 13 1 0 12 10 1 0 14 7 1 0 15 14 1 0 16 15 2 0 17 15 1 0 18 17 1 0 M END

8,763

-0.296339

-3.503121

-0.862087

-7.439593

0.059865

7.499458

-25,053.942544

6,281

Nc1ccc(Oc2ccccc2)cc1

RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.8537 -2.1333 -4.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -3.2262 -3.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 -3.0748 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -1.8065 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -0.7019 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.8702 -3.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -1.5418 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -2.5845 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -3.2875 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 -4.2734 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 -4.5732 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 -3.8527 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -2.8673 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.6049 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 2 0 9 10 1 0 11 14 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 M END

8,764

1.863652

-1.343255

1.336487

-5.4967

-0.152384

5.344316

-16,159.885012

6,282

Nc1ccc(Sc2ccc(N)cc2)cc1

RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.6611 -0.8475 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -0.8804 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 -1.3991 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -1.8935 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -1.8845 -2.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -1.3552 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -1.3906 -1.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.3318 -0.2354 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -3.0422 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -3.3428 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -4.6484 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -5.6966 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -5.3926 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -4.0850 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -7.0008 -0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 8 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 9 8 1 0 9 14 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 12 1 0 M END

8,765

-2.390385

-1.835848

-2.320267

-4.938866

-0.008163

4.930703

-26,454.689048

6,283

c1ccc(Sc2ccccc2)cc1

RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.0394 -1.7264 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 -2.5577 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 -2.4366 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -1.4932 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -0.6667 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -0.7781 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.2304 -0.3505 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -2.8931 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -3.8531 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 -5.1105 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 -5.4139 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 -4.4535 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -3.1998 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 7 1 0 4 5 2 0 6 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 M END

8,766

-0.825096

-1.424807

0.0312

-5.676295

-0.473478

5.202817

-23,442.202787

6,284

CC(C)=CCC[C@H](C)CCOC(=O)Cc1ccccc1

RDKit 3D 20 20 0 0 1 0 0 0 0 0999 V2000 1.9670 -1.6565 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.5280 -0.0237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3902 -0.6058 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -1.9006 -2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -2.1735 -2.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -2.0836 -3.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -1.6837 -5.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -2.3937 -4.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 0.8352 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 2.0508 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 1.9048 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 2.2501 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 2.7139 1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 1.9379 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 0.5228 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 -0.4674 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -1.7650 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5052 -2.0882 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 -1.1072 2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 0.1886 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 2 1 1 1 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 2 0 14 15 1 0 14 12 1 0 15 20 2 0 16 17 2 0 16 15 1 0 17 18 1 0 18 19 2 0 20 19 1 0 M END

8,767

-0.263014

-0.987435

-1.564187

-6.187869

-0.261229

5.92664

-23,185.021953

6,289

CCNC(=O)Nc1ncc([N+](=O)[O-])s1

RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 3.4522 1.1542 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 0.6323 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 -0.8247 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -1.5719 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -1.1615 0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.9958 0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -3.7393 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 -3.2350 0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -4.2271 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 -5.5000 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -5.5036 0.3684 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -6.7175 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -6.6372 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -7.7673 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 6 4 1 0 7 8 2 0 7 6 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 7 1 0 12 10 1 0 13 12 1 0 14 12 2 0 M CHG 2 12 1 13 -1 M END

8,776

0.295679

3.322955

0.221566

-6.960672

-2.791888

4.168784

-29,286.044273

6,290

CCCCCCCCCCCCOS(=O)(=O)O

RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 5.8185 -2.6232 -4.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 -2.3236 -2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 -1.0288 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 -0.9856 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -2.0627 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -1.9931 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9196 -2.9355 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9647 -4.4411 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -4.9954 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 -6.5149 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 -7.1133 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8143 -6.9815 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -7.7249 2.9697 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2712 -7.6589 4.2960 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8156 -6.3282 4.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5156 -8.3537 5.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5410 -8.5975 3.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 17 14 1 0 M END

8,778

-0.122732

-1.225987

-3.587182

-8.223281

0.45443

8.677711

-31,890.703672

6,291

CCCCCC[C@@H](C/C=C/CCCCCCCC(=O)OC)OC(C)=O

RDKit 3D 25 24 0 0 1 0 0 0 0 0999 V2000 8.2218 10.4154 5.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 9.7758 4.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7662 9.9109 3.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3043 9.3524 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1095 7.8291 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7234 7.3194 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 5.7931 0.1677 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6083 5.0978 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 5.5551 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 5.9896 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 6.4067 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 7.8254 1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 8.9630 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 9.1303 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 10.3457 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 10.4881 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 11.7352 -2.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1075 11.7678 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 12.6721 -2.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7153 10.6455 -3.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 10.5891 -2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 5.4187 -1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 5.3576 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5700 5.5974 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 4.9400 -3.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 6 7 8 1 0 9 8 1 0 9 10 2 0 11 10 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 18 1 0 17 16 1 0 18 19 2 0 20 21 1 0 20 18 1 0 22 7 1 0 23 24 2 0 23 22 1 0 25 23 1 0 M END

8,780

-2.250539

-1.786672

-0.254892

-6.617809

0.370075

6.987884

-30,587.034118

6,292

CCCCCC[C@@H](C/C=C/CCCCCCCC(=O)OCCCC)OC(C)=O

RDKit 3D 28 27 0 0 1 0 0 0 0 0999 V2000 4.1767 -3.3663 5.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -3.8393 3.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 -5.1497 4.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -5.6267 2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -6.0487 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 -6.7332 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3657 -5.8804 -0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7719 -4.5892 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -4.8378 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -4.7557 -3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -5.0013 -4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9554 -3.7606 -4.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -3.2390 -5.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -2.0571 -6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -1.5405 -7.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 -0.8968 -7.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6021 -0.3285 -8.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 0.7987 -9.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 0.7654 -10.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 1.8642 -8.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 3.0116 -8.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 3.9503 -9.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 5.2141 -10.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 6.1720 -10.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 -5.5292 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7030 -5.3654 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8839 -5.4887 -1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7710 -5.0078 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 25 1 0 7 6 1 1 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 1 0 17 16 1 0 18 17 1 0 18 20 1 0 19 18 2 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 26 25 1 0 26 28 1 0 27 26 2 0 M END

8,781

-0.902985

0.82251

2.869088

-6.566107

0.367354

6.933461

-33,796.409234

6,293

ClCCOP(OCCCl)OCCCl

RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 6.2069 -1.2672 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -0.9381 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -1.5806 -1.7013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 -0.7435 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6124 -0.5823 0.1333 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -2.2214 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4546 -2.6904 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6316 -3.8453 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 -3.3106 2.6366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 -0.0873 -0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2846 -0.7512 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8577 0.1049 -3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4593 -0.6385 -4.7268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 1 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 5 1 0 11 10 1 0 12 11 1 0 13 12 1 0 M END

8,783

2.502441

-0.671474

1.682581

-7.21918

0.040817

7.259998

-59,416.557614

6,296

O=C(CCl)OCc1ccccc1

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.8788 -0.0176 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 1.1922 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 1.2384 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.0798 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 -1.1308 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 -1.1780 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.1366 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 -0.1006 -1.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -1.3787 -2.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -2.3331 -1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.3933 -3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -3.0192 -4.2983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 11 1 0 M END

8,786

-1.256081

3.241837

0.628819

-6.947067

-0.519737

6.427329

-26,096.482665

6,297

O=C(O)CCC(=O)OCc1ccccc1

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -2.1275 1.0238 1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 0.9768 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 0.8537 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 0.7793 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 0.8287 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.9489 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 0.6375 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -0.7661 -0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -1.4494 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -0.9731 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 -2.8721 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -3.8438 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -3.7666 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -4.6992 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -2.5986 2.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 8 7 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 1 0 12 13 1 0 13 15 1 0 14 13 2 0 M END

8,788

-5.589064

3.312593

-2.445523

-6.887202

-0.74015

6.147052

-19,791.399312

6,298

O=C(NNc1ccccc1)NNc1ccccc1

RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.4407 -3.2630 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -2.5374 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -2.3310 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -2.8572 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 -3.5823 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -3.7844 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -2.7229 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -1.6495 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -1.8096 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 -0.8481 -0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -3.1249 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 -3.3623 -0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8348 -3.6115 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3997 -4.1280 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3285 -4.4322 2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6936 -4.2328 2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1244 -3.7184 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2065 -3.4096 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 6 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 13 1 0 18 17 2 0 M END

8,789

-3.402889

-0.79178

0.251381

-5.534796

-0.231297

5.303499

-21,714.65965

6,299

O=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1

RDKit 3D 28 29 0 0 0 0 0 0 0 0999 V2000 8.8352 -11.4801 4.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3839 -10.4577 4.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6621 -9.2832 3.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3837 -9.1179 4.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8444 -10.1494 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5674 -11.3232 5.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6187 -7.8417 4.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 -7.7410 2.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0632 -6.4882 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 -5.4877 3.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 -6.4907 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6436 -5.5557 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0836 -6.0792 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -5.1366 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4151 -5.7158 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -6.1068 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0935 -7.4902 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4709 -8.6729 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9281 -9.9671 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4690 -10.6421 1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 -10.2458 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0359 -11.4198 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -11.4322 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -12.1535 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -12.1527 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 -11.4271 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -10.7041 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -10.7061 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 1 0 9 8 1 0 9 10 2 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 15 16 1 0 16 17 1 0 18 19 1 0 18 17 1 0 19 20 2 0 21 19 1 0 21 22 1 0 23 22 1 0 23 28 1 0 24 23 2 0 25 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 M END

8,790

-1.138117

-0.770463

-1.477458

-6.713049

-0.345585

6.367464

-33,566.803374

6,301

CC(C)CC(=O)OCCc1ccccc1

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 5.0267 -0.4655 7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -0.0633 7.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5370 -0.1441 7.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 -0.9298 5.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2111 -0.4253 4.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 0.6963 4.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4655 -1.3929 3.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3173 -1.0284 2.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8011 -1.1693 3.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6877 -0.8502 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0496 0.4745 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8339 0.7794 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2695 -0.2386 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9161 -1.5615 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1310 -1.8621 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 9 1 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 10 1 0 M END

8,792

-0.261932

-1.295689

-0.371228

-6.576992

-0.04898

6.528011

-17,869.71842

6,302

c1ccc(CNCCNCc2ccccc2)cc1

RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.8935 -0.6238 4.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 0.3299 4.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 0.1893 3.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -0.9063 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -1.8577 2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -1.7168 3.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 -1.0834 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 -1.6133 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.6314 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -1.2645 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -0.2881 -2.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3918 -0.8358 -4.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1783 0.2137 -4.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 1.1176 -4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7498 2.0654 -4.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6812 2.1237 -6.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8586 1.2302 -7.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1103 0.2855 -6.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 14 2 0 13 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 M END

8,793

-1.535235

0.136226

-0.792746

-5.972899

0.081634

6.054533

-19,897.84925

6,306

CC(=O)Oc1ccc(C)cc1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.1131 0.2189 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 0.0399 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 1.1321 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 0.9743 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -0.2917 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -1.4015 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -1.2219 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -0.3833 -0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1861 -1.1039 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -1.7103 -2.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 -1.0144 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 11 1 0 9 8 1 0 10 9 2 0 M END

8,797

0.358782

0.884946

1.289188

-6.283109

-0.209528

6.073581

-13,590.547552

6,307

CC(=O)Nc1ncc([N+](=O)[O-])s1

RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.7592 1.9628 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 1.0490 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 0.6309 -0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 0.6368 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 0.9168 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 1.6854 0.9914 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 1.7559 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6119 1.0395 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4646 0.2051 -1.0024 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0145 0.9349 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7611 1.5527 0.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3766 0.2302 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 5 1 0 4 2 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 8 1 0 10 11 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END

8,798

-2.488668

0.509826

0.830225

-7.069518

-2.870801

4.198717

-26,709.53754

6,309

O=C(Nc1cc[c]cc1)OCO.[O][As](O)O

RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 -0.5762 1.1400 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 1.2593 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.1107 -0.0122 C 0 0 0 0 0 3 0 0 0 0 0 0 1.0011 -1.1484 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -1.2743 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -0.1247 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -0.1309 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -1.1172 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7373 -0.8515 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -2.3678 0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 -3.4338 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -3.6411 1.9242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 0.2668 -0.0089 As 0 0 0 0 0 3 0 0 0 0 0 0 4.3984 0.4660 1.3454 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9723 -1.2096 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7433 1.6020 -1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 13 14 1 0 15 13 1 0 16 13 1 0 M RAD 2 3 2 14 2 M END

8,802

0.102222

-1.283212

-1.095399

-6.571549

-1.104782

5.466767

-83,065.240345

6,310

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

RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0037 -0.9983 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -1.0439 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.0653 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 1.2078 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 1.2560 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 0.1459 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 0.1088 -0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 1.0700 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 2.1194 -1.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 0.7108 -1.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1437 1.6860 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 1.8893 -2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 2.7621 -3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2294 3.0656 -2.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 3.1825 -4.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 0.0251 0.4481 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 -1.0029 0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 1.0199 0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 16 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 14 2 0 15 13 1 0 16 17 1 0 18 16 2 0 M CHG 2 16 1 17 -1 M END

8,804

-4.119546

-4.144951

-0.547933

-6.674953

-2.258545

4.416408

-25,252.123284

6,312

N#CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1

RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0100 0.8576 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 1.0466 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 1.0685 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 0.9052 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 0.7217 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 0.6968 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 0.4914 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.8967 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -1.9916 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 1.5154 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7562 1.1536 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6874 2.1222 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4349 3.4608 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 3.8451 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 2.8694 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 4.6858 1.6667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.3071 2.6762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 17 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 8 1 0 7 10 1 0 7 6 1 0 8 9 3 0 10 11 2 0 11 12 1 0 13 12 2 0 13 16 1 0 14 13 1 0 15 10 1 0 15 14 2 0 M END

8,806

0.919733

2.212745

-1.255795

-6.849106

-1.02859

5.820515

-41,199.105029

6,313

C[C@@H](COc1ccc(C(C)(C)C)cc1)O[S@H]([O])OCCCl

RDKit 3D 21 21 0 0 1 0 0 0 0 0999 V2000 2.2915 -1.4959 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -2.7196 1.0861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8971 -3.9492 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -3.5997 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 -4.5358 -1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -4.1256 -3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -5.0039 -4.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -6.3184 -3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -6.7014 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -5.8322 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -7.2533 -5.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -8.6436 -4.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -7.4404 -6.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -6.6326 -5.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -3.0999 2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.3532 3.2431 S 0 0 2 0 0 0 0 0 0 0 0 0 -0.9608 -4.0844 2.3461 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5016 -1.7149 3.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 -1.4630 3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 0.0355 3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 0.4939 3.5903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 15 1 0 3 2 1 0 4 3 1 0 5 10 2 0 5 4 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 11 12 1 0 11 8 1 0 13 11 1 0 14 11 1 0 15 16 1 0 16 17 1 6 18 16 1 0 18 19 1 0 20 19 1 0 20 21 1 0 M RAD 1 17 2 M END

8,809

1.990628

0.116706

-0.003316

-5.8314

-0.595929

5.23547

-47,475.042168

6,315

CC(C)(C)CC(C)(C)c1ccc(O)cc1

RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 2.1659 1.5802 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 1.9587 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 1.6541 -2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 3.4693 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 1.0737 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 1.2973 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 0.0794 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8133 1.2723 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 2.5668 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 3.5407 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 4.6620 2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 4.8357 3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 3.8736 3.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 2.7642 2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 5.9128 4.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 5 1 0 3 2 1 0 5 6 1 0 6 9 1 0 6 7 1 0 8 6 1 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 14 13 1 0 M END

8,814

1.117877

0.291389

-0.632572

-5.73616

0.035375

5.771535

-16,924.453835

6,316

C=CCc1ccc(OC)cc1

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 2.5917 -1.3420 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 0.0361 0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 0.5515 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 1.9181 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 2.5340 2.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 1.8165 3.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 0.4553 3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -0.1829 2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 2.4908 4.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 2.2693 4.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 1.7040 5.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 8 7 2 0 10 9 1 0 10 11 2 0 M END

8,815

0.157239

-1.15395

-0.160545

-5.706227

0.046259

5.752487

-12,611.915068

6,317

C=Cc1ccc(C)nc1

RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9346 0.0002 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.0772 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 1.0797 -0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.0327 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -0.1399 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -1.3431 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 -1.3112 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -0.0474 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4742 -1.0562 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 2 0 M END

8,817

0.434008

-1.745448

-0.183589

-6.185148

-1.069407

5.11574

-9,932.31065

6,321

C=CC(=O)OCC

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.8385 -1.0248 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 -0.5307 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 0.8975 0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 1.3114 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.5633 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 2.7936 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 3.4226 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 4 5 2 0 6 7 2 0 M END

8,821

-1.089678

0.65673

-0.731461

-7.379728

-1.172811

6.206917

-9,409.330207

6,322

CCOC(=S)S

RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8053 0.4523 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -0.1141 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.4028 0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -2.1140 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -1.7161 0.5763 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -3.6435 1.8032 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 6 1 0 5 4 2 0 M END

8,823

-3.46156

1.522174

-0.311595

-6.345695

-1.368733

4.976962

-26,926.306027

6,323

O=C(NCO)NCO

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.4666 0.0066 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -1.2678 1.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -1.7335 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -1.1693 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 -2.8702 1.9479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -3.4578 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 -3.8851 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 1.0912 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 3 2 1 0 3 5 1 0 4 3 2 0 6 5 1 0 7 6 1 0 M END

8,827

1.825693

-1.320819

1.820367

-7.249113

0.579603

7.828715

-12,362.513009

6,324

CCCCOC(=O)CCC(=O)OCCCC

RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 7.7525 -0.0671 8.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 -0.1025 7.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 0.7668 6.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 2.2614 6.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 3.0362 5.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 3.3657 4.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2596 3.0605 4.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 4.1881 3.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 3.5385 2.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3181 4.3577 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7802 3.9223 0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4601 5.6394 2.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2205 6.5227 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3450 7.1726 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 8.0499 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3603 8.6864 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 6 1 0 9 8 1 0 10 12 1 0 10 9 1 0 11 10 2 0 13 12 1 0 14 15 1 0 14 13 1 0 16 15 1 0 M END

8,830

1.049495

1.067068

2.003633

-7.159315

-0.008163

7.151152

-20,992.579864

6,325

CC(C)COC(=O)CCCCC(=O)OCC(C)C

RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 2.4655 -2.2275 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8077 -1.5000 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7363 -2.2454 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -0.0602 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 0.7018 0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 1.3175 1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 1.2593 2.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 2.0897 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 2.7084 2.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 3.5014 2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 4.1080 3.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2504 4.9108 3.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7516 5.0921 2.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7469 5.4131 4.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9499 6.2107 4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 5.3569 4.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4487 6.2642 4.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2954 4.5294 5.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 1 0 5 6 1 0 6 7 2 0 8 6 1 0 8 9 1 0 10 9 1 0 10 11 1 0 12 11 1 0 12 14 1 0 13 12 2 0 15 16 1 0 15 14 1 0 16 18 1 0 17 16 1 0 M END

8,831

0.274732

-0.48653

0.105473

-7.303536

0.400007

7.703543

-23,132.328416

6,328

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

RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 3.9969 1.1362 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 1.2388 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 0.0592 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 0.1263 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -1.0972 0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 -2.3107 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 -2.8953 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 -4.3096 -1.5408 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0929 -4.8839 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -4.3141 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8915 -5.7131 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 -5.6470 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2590 -6.1632 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 -6.9642 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7483 -5.9725 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 5 1 0 4 3 2 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 1 6 10 8 1 0 11 12 1 0 11 10 1 0 12 13 2 0 13 14 1 0 15 13 1 0 M END

8,834

-1.351752

-0.985563

0.732679

-6.160658

0.438103

6.598761

-17,967.648982

6,330

CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC

RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 13.9265 9.7387 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7027 8.7030 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6188 7.2503 -2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9162 6.7037 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9178 6.7308 -3.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1696 6.2576 -2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1499 6.2823 -3.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8565 5.3505 -4.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3003 4.0342 -4.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9403 3.1578 -5.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5126 2.9663 -5.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0132 2.2346 -6.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7022 1.7485 -7.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5063 2.0962 -6.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8455 1.4541 -7.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8815 2.3474 -9.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1866 1.7224 -10.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6911 1.5989 -10.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1274 0.6754 -9.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0446 2.6920 -10.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6106 2.7190 -10.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2303 3.2962 -9.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8264 3.4319 -8.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 4.6182 -9.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 4.6261 -9.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 5.7405 -9.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 6.9348 -8.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 8.0003 -9.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 9.3397 -8.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 10.4100 -9.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 9 1 0 8 7 1 0 10 11 1 0 10 9 1 0 12 14 1 0 12 11 1 0 13 12 2 0 15 14 1 0 16 15 1 0 17 18 1 0 17 16 1 0 18 19 2 0 20 21 1 0 20 18 1 0 21 22 1 0 22 23 1 0 24 25 1 0 24 23 1 0 26 25 1 0 26 27 1 0 28 27 1 0 28 29 1 0 30 29 1 0 M END

8,836

1.736072

2.961172

3.31618

-6.88448

0.288441

7.172921

-39,875.78485

6,331

CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC

RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 2.5742 -0.9405 2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -1.8052 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 -3.0771 2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 -3.9447 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -3.2098 1.8177 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 -3.7806 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -5.0198 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4618 -4.7567 2.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6905 -4.1909 3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3604 -3.9058 2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1202 -4.0189 4.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6186 -5.3438 5.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8887 -5.8896 4.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3465 -7.2200 5.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5960 -7.7657 4.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6440 -8.7464 3.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6715 -6.9915 4.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9348 -7.3886 4.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1000 -6.8196 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4308 -7.1036 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7107 -6.8786 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8442 -5.4001 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -4.6679 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0535 -3.1851 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 12 1 0 13 14 1 0 13 12 1 0 15 17 1 0 15 14 1 0 16 15 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 21 1 0 22 23 1 0 24 23 1 0 M END

8,837

-1.778543

0.573841

0.340434

-6.887202

0.195922

7.083124

-31,503.986866

6,333

CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)O

RDKit 3D 21 20 0 0 1 0 0 0 0 0999 V2000 3.8342 -7.8785 -6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -7.9082 -5.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -8.4784 -4.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -8.5026 -2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 -9.1814 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3302 -8.5542 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1576 -7.1486 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3095 -6.7865 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -5.3607 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -4.9708 2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -3.5470 2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -3.2844 3.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.8331 4.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -1.3714 5.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 0.0175 5.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 1.1720 4.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 2.5520 5.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 2.9955 5.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 2.4386 5.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 4.1291 6.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 -6.2311 -1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 17 1 0 16 15 1 0 17 18 1 0 18 20 1 0 19 18 2 0 7 21 1 6 M END

8,839

3.768987

1.49195

1.733781

-6.495358

0.236739

6.732097

-25,362.792605

6,334

CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC

RDKit 3D 22 21 0 0 1 0 0 0 0 0999 V2000 3.2426 -11.1220 -3.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -10.8259 -2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2197 -10.3984 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -9.0475 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -8.5456 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 -9.3754 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -8.9484 2.5932 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6360 -7.5182 2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -7.1479 4.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 -5.7814 4.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -4.5781 4.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -3.1990 4.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5769 -2.8140 5.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -3.0685 6.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 -2.0667 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5073 -2.3598 6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8775 -2.2557 7.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3933 -3.3886 8.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -3.2609 9.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7669 -4.5939 7.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3755 -5.7289 8.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -9.1206 3.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 22 1 6 8 9 1 0 9 10 1 0 11 12 1 0 11 10 1 0 12 13 1 0 13 14 1 0 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 18 1 0 20 21 1 0 M END

8,840

1.848032

-0.166083

-0.509036

-7.015095

0.348306

7.363401

-26,465.836228

6,335

CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)OC

RDKit 3D 22 21 0 0 1 0 0 0 0 0999 V2000 9.7885 -3.1889 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.8796 -2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7570 -0.7616 -2.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9699 0.5494 -3.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6535 1.2768 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 2.6051 -2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5360 3.3033 -0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8822 4.6945 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 4.6200 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 4.6667 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 4.5465 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 3.3053 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 3.2850 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 2.0502 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 2.0271 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 0.7772 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 0.7310 3.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 1.8610 4.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 2.7021 4.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 1.8230 3.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 2.8603 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 2.4812 0.1147 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 6 7 1 0 7 22 1 6 8 7 1 0 9 10 2 0 9 8 1 0 11 12 1 0 11 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 21 1 0 20 18 1 0 M END

8,841

-1.613767

0.147244

-2.638457

-6.639578

0.318373

6.957951

-26,432.710125

6,337

CC(C)=CCC/C(C)=C\C=O

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 3.8954 1.3620 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 0.4653 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.8117 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -1.6331 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 -2.8228 2.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 -3.8896 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -4.0240 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7555 -3.1860 2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 -3.3579 2.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -4.8406 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7678 1.1245 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 1 0 6 5 1 0 7 6 2 0 7 8 1 0 9 8 2 0 10 6 1 0 11 2 1 0 M END

8,843

-4.115028

0.579617

-0.178747

-6.362022

-1.376896

4.985126

-12,677.485472

6,339

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

RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 1.0180 0.1442 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -1.0566 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -1.0893 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -0.2417 2.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 0.1053 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 1.2836 -0.9653 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6992 1.2530 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 1.2125 -1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.2726 -2.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 2 3 1 0 3 4 2 0 6 7 1 0 6 5 1 0 8 7 2 0 6 9 1 6 M END

8,845

-1.345084

-1.561778

0.535269

-7.066797

-1.09934

5.967457

-12,525.361952

6,342

CC(C)(C)CC(C)(C)S

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 2.0048 1.3070 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.7150 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 2.9579 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 2.0888 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 0.4845 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 0.3189 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.8559 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 1.5587 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -0.0867 1.1654 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 2 1 0 6 5 1 0 6 9 1 0 7 6 1 0 8 6 1 0 M END

8,851

-1.222861

-0.242589

-1.197997

-6.19059

0.655794

6.846384

-19,425.775959

6,343

C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C

RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 4.5185 -4.2390 2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -3.1028 1.0422 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.2596 -3.8735 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -2.7751 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.6128 0.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -0.9309 0.4027 Si 0 0 0 0 0 4 0 0 0 0 0 0 5.3214 0.2807 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 -0.1047 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6434 -2.1721 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0494 -2.4898 -0.9663 Si 0 0 0 0 0 4 0 0 0 0 0 0 8.9602 -3.8622 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6299 -2.9673 -2.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9697 -1.1082 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 -0.2893 -1.1263 Si 0 0 0 0 0 4 0 0 0 0 0 0 11.3897 -0.4628 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4138 -1.0015 -2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9980 1.5189 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 5 2 1 0 6 5 1 0 6 8 1 0 7 6 1 0 9 6 1 0 10 9 1 0 10 11 1 0 12 10 1 0 13 10 1 0 14 13 1 0 14 15 1 0 16 14 1 0 17 14 1 0 M END

8,852

1.468233

-0.173847

-0.573884

-7.023258

1.159205

8.182463

-48,523.10866

6,344

C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C

RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 0.8380 4.4600 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 4.0358 -0.4504 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.1050 4.4407 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 2.2078 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 4.9724 -1.5021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 5.4033 -1.8862 Si 0 0 0 0 0 4 0 0 0 0 0 0 5.3086 5.2552 -3.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 7.1431 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 4.3409 -1.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 3.8135 -1.0968 Si 0 0 0 0 0 4 0 0 0 0 0 0 8.2603 3.6706 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 2.1792 -2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6207 4.9624 -1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2015 5.3273 -2.2577 Si 0 0 0 0 0 4 0 0 0 0 0 0 10.2701 5.8371 -4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7955 6.6955 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1129 3.9668 -1.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4577 3.0208 -2.2943 Si 0 0 0 0 0 4 0 0 0 0 0 0 14.0098 4.0970 -2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5397 1.7418 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2625 2.1784 -3.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 2 1 0 6 5 1 0 6 8 1 0 6 9 1 0 7 6 1 0 9 10 1 0 10 11 1 0 12 10 1 0 13 10 1 0 14 17 1 0 14 13 1 0 14 16 1 0 15 14 1 0 18 19 1 0 18 17 1 0 18 20 1 0 21 18 1 0 M END

8,853

2.192197

-0.390986

-0.232048

-6.985163

1.088455

8.073618

-60,623.169847

6,345

COP(=O)(OC)O/C(C)=C/C(=O)N(C)C

RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 0.3143 0.3503 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -0.6644 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -2.0005 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -2.7520 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -2.2914 3.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 -4.0301 2.0991 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 -4.6132 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -4.8715 3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -0.1896 -0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 1.2707 -1.0941 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 1.8062 -0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 1.0326 -2.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 0.4785 -3.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 2.1498 -0.9117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 3.5874 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 4 1 0 4 6 1 0 4 5 2 0 6 8 1 0 7 6 1 0 9 2 1 0 10 14 1 0 10 9 1 0 10 11 2 0 12 10 1 0 13 12 1 0 14 15 1 0 M END

8,854

-1.584691

-1.141387

-2.981842

-6.326647

-0.647631

5.679016

-29,572.520781

6,346

CCCC(=O)Cl

RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8439 -0.4993 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.1183 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 1.4005 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 1.7999 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 1.0952 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 3.6272 -0.1599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 M END

8,855

-2.846128

-1.295613

0.275827

-8.076339

-1.020427

7.055912

-18,832.32874

6,347

CCOC(C)=O

RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.7102 1.3905 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 0.3398 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 0.5062 -0.6041 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.3846 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 2.0169 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 1.4566 -2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 2 0 6 4 1 0 M END

8,857

-1.338769

-1.02979

-0.511776

-7.28993

0.424498

7.714428

-8,373.139579

6,348

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

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8618 -0.4622 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 0.0292 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6849 0.6478 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 1.0542 2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 1.6043 3.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 0.8225 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -0.2310 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 6 1 0 4 5 2 0 7 2 1 0 M END

8,858

-1.70439

-1.794313

-3.052969

-6.492636

-1.210907

5.28173

-8,431.964684

6,349

NC(=O)N=C(N)N

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.3163 -0.2088 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 1.1009 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 1.8114 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 1.3613 1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 3.1653 0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -0.8818 -1.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -0.9885 0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 2 3 1 0 3 4 2 0 5 3 1 0 6 1 1 0 M END

8,859

-1.487582

-1.686401

-1.967319

-6.293993

0.272114

6.566107

-10,179.457183

6,350

Nc1cccc(N)n1

RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.2249 -0.7021 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -1.4064 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -0.6583 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 0.6823 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 1.3396 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 0.6892 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 2.7234 0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -1.2798 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 5 7 1 0 6 5 1 0 8 3 1 0 M END

8,861

-0.153882

-0.08485

-0.001141

-5.156557

0.165989

5.322547

-9,769.188415

6,352

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

RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 2.7386 -2.2156 2.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -1.4626 1.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6625 -2.0016 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -1.7685 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 -2.4132 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -2.3563 2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -0.9203 2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -3.1114 2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -2.9578 3.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 0.0564 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 0.9269 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 2.2685 0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 3.2054 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 0.6537 -1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 0.8565 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 1 1 1 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 6 7 1 0 6 9 1 0 8 6 1 0 11 12 1 0 11 10 1 0 13 12 1 0 14 11 1 0 15 14 1 0 M END

8,863

-0.021398

-0.469395

-1.292785

-7.020537

1.727923

8.74846

-19,009.570689

6,353

CCc1cccc(CC)c1

RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.2417 -0.6455 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.0963 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 1.3467 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.3951 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 3.7383 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 4.0272 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 2.9978 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.6665 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 4.8494 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 5.2671 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 2 0 5 4 1 0 5 9 1 0 6 5 2 0 7 8 2 0 7 6 1 0 8 3 1 0 9 10 1 0 M END

8,864

-0.241965

-0.055364

0.034079

-6.266782

0.182316

6.449098

-10,599.15421

6,355

CCOC(=O)CC(C)=O

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.0136 -1.5735 -2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -0.3416 -3.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 0.8264 -3.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3919 1.5047 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 1.2095 -1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 2.6926 -2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 2.6317 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 2.3623 -2.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 2.9330 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 6 7 1 0 7 9 1 0 8 7 2 0 M END

8,868

-2.246588

0.007159

-0.192818

-6.840942

-0.699333

6.14161

-12,526.606813

6,357

C=C(C)C(=O)OCCCCCC

RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 0.5085 0.1699 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 0.0548 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 1.4098 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 1.3004 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 2.6596 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 2.5742 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0746 1.9633 0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 2.7861 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 3.9846 1.6737 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0074 2.0784 2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 0.7560 2.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3715 2.9677 4.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 10 12 1 0 11 10 2 0 M END

8,872

-0.12229

-1.65575

-0.333906

-7.246392

-1.020427

6.225965

-14,758.372455

6,359

C=CCOC(=O)CCCCCC

RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.9217 1.3617 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 0.0855 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6368 0.1747 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 -1.0998 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -1.0021 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 -2.2595 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 -3.4476 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 -3.3910 3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 -4.5982 2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -5.8056 2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -6.3687 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 -7.5694 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 7 1 0 9 10 1 0 11 10 1 0 12 11 2 0 M END

8,878

1.249539

-0.643069

-0.45375

-7.224623

0.11973

7.344353

-14,758.135569

6,360

C=CCOC(=O)OCCOCCOC(=O)OCC=C

RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 15.4812 6.1560 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5995 4.8759 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4818 3.8847 1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3488 3.2582 0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5538 2.1841 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0125 1.6587 1.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4753 1.7748 -0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6232 0.6395 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1523 1.0149 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 1.8913 -1.9834 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8238 2.7899 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2944 4.1873 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9366 4.2302 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1164 4.2435 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 4.1847 0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8829 4.3436 2.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2130 4.0804 3.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1906 2.6070 3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 1.9357 3.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 2 0 4 3 1 0 5 4 1 0 5 6 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 16 1 0 15 14 2 0 16 17 1 0 17 18 1 0 18 19 2 0 M END

8,879

-0.306763

0.03867

0.888506

-6.90625

0.130615

7.036864

-27,065.48971

6,362

ClCCCCl

RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 1.0024 0.0281 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 1.3422 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 1.6632 2.3375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -0.0282 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.1499 -1.3279 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 5 4 1 0 M END

8,881

-1.420346

-1.843624

-0.551641

-8.060012

0.517016

8.577029

-28,254.526811

6,366

CCCCCCCCCCCC(=O)NC(C)(C)O

RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 10.8171 4.4154 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0978 3.1318 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9853 2.0982 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2676 0.8094 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2142 -0.2839 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 0.0767 2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2074 -1.0667 3.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5026 -1.4638 4.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 -2.5665 5.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5993 -2.9368 6.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4168 -4.0545 7.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7523 -4.4844 7.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7553 -4.6318 6.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7293 -4.7277 8.9951 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9125 -5.0182 9.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6293 -6.2775 9.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8428 -3.8073 9.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4049 -5.2046 11.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 14 1 0 13 12 2 0 14 15 1 0 15 17 1 0 15 18 1 0 16 15 1 0 M END

8,889

-2.107782

-0.52374

1.250883

-6.54978

0.745592

7.295372

-21,646.83767

6,369

C1CCOCC1

RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.7416 1.2896 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 1.2422 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.0579 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.2039 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.2254 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 -0.0043 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 0 5 6 1 0 M END

8,894

0.63552

1.123588

-0.564463

-6.601482

2.451746

9.053228

-7,395.254645

6,370

O=C(O)CNCC(=O)O

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 0.6843 -0.2138 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 -0.1057 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 0.2718 -0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -0.5041 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -0.2104 0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -0.6136 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -0.9050 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -0.8826 1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -1.2258 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 1 1 0 5 6 1 0 7 6 1 0 7 8 2 0 9 7 1 0 M END

8,897

-0.283786

0.177073

1.155513

-7.619188

-0.465315

7.153873

-13,940.052888

6,371

CCCCCCCC/C=C/CCCCCCCC(=O)OCCCC

RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 21.1290 2.5283 5.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2198 2.8700 4.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8534 2.5451 2.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7030 3.3828 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4127 3.0631 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3301 3.9396 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9196 3.7553 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8673 4.5923 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4504 4.4847 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0093 3.7384 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5790 3.6744 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3985 4.1681 3.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9527 4.1039 3.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3995 2.6848 3.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9795 2.6802 4.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 1.2852 4.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0394 0.3987 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8501 0.8958 7.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 1.6828 7.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7504 0.3212 8.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6574 0.6718 9.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -0.2197 10.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0258 -1.7116 10.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 -2.5791 10.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 7 1 0 6 5 1 0 8 9 1 0 8 7 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 23 22 1 0 23 24 1 0 M END

8,898

1.161014

-1.09819

0.191708

-6.332089

0.419055

6.751145

-27,595.529751

6,373

CCCCCCC

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.1091 -0.7762 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -0.3853 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 0.8875 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3213 1.2861 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 2.5597 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 2.9576 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 4.2294 3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END

8,900

0.046463

-0.028441

0.000801

-8.14981

2.503447

10.653257

-7,521.204587

6,374

C/C=C/C=C/C=O

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8202 0.0505 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 0.2189 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 0.2190 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 0.3854 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 0.3919 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 0.5676 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 0.5834 2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 4 5 2 0 6 5 1 0 6 7 2 0 M END

8,901

-4.439234

-0.25385

-2.156906

-6.566107

-1.934729

4.631378

-8,398.534956

6,375

CCCNCCC

RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 4.3008 -1.6686 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -1.5385 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -0.8971 -2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 0.4990 -2.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 1.1497 -3.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 2.6270 -3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 2.8638 -2.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 7 1 0 M END

8,902

0.620075

-0.353758

-0.338315

-5.8314

2.138815

7.970215

-7,957.20033

6,376

C=C(C)C(=O)OCCCCCCCCCCCC

RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 2.7045 -3.3102 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -2.8095 -1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -1.8888 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 -2.5650 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -1.6240 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 -2.2354 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -3.3885 2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5471 -3.9039 2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -5.1225 3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 -4.8468 4.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -6.0607 5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8939 -6.5101 6.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -5.4557 7.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1114 -5.3523 8.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2959 -6.0930 9.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7817 -4.2374 9.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6713 -3.4382 8.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3726 -4.1023 10.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 18 1 0 17 16 2 0 M END

8,906

0.805587

0.918815

-1.194671

-7.246392

-1.017706

6.228686

-21,176.914877

6,378

CCCCCCOC(C)=O

RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.2135 -0.5287 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 -0.4098 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -1.6865 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -1.5747 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -2.8582 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -2.7723 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6915 -2.5024 0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8691 -3.5758 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6834 -4.7229 0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -3.1382 2.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 10 1 0 9 8 2 0 M END

8,908

-0.087735

1.784218

-0.052928

-7.284488

0.419055

7.703543

-12,652.260845

6,379

CCCCOCCCC

RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 4.7389 -1.8076 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 -0.2944 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 0.1008 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 1.6163 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 2.3308 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 2.2746 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 3.1798 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2932 2.7318 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2915 3.6547 -2.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 1 0 7 6 1 0 8 7 1 0 9 8 1 0 M END

8,909

0.109043

-0.570984

0.842409

-6.696722

2.310247

9.006968

-10,637.384334

6,380

NCCCCCCNC(=O)O

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1211 0.4173 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -0.2534 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -0.5263 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -1.1773 -3.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -2.5283 -3.3529 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -2.7442 -3.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -1.8933 -4.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -4.0460 -3.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 0.7196 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 1.3665 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6880 2.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 8 1 0 6 5 1 0 7 6 2 0 9 10 1 0 10 11 1 0 M END

8,913

-4.138179

-2.116371

3.483651

-6.212359

1.061244

7.273603

-14,594.541927

6,382

CCCCCCCCCCN

RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 2.7283 3.9365 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 4.5756 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 3.5830 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 2.5585 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 1.6446 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0301 0.5129 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 0.9576 -3.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 1.0655 -4.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 1.5881 -5.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 0.7347 -6.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -0.6206 -6.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 M END

8,916

1.343409

-0.174655

0.022857

-6.206917

1.869422

8.076339

-12,236.168651

6,385

CCCCCCCCCCCCBr

RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 6.8997 2.3012 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4002 1.0504 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 0.3787 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -0.3355 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 -1.8428 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -2.2216 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 -3.7283 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8051 -4.0989 -2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -5.6069 -2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -6.3043 -3.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1439 -7.7914 -3.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -8.4723 -4.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -10.3959 -4.6970 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 M END

8,919

-0.130353

2.606009

0.718288

-7.374285

-0.114288

7.259998

-82,892.470945

6,387

CCCCOCCOCCOCCO

RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 7.8249 2.3841 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 1.2342 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4576 1.5558 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 2.6386 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 2.2091 -1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 3.1608 -2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 2.5727 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 3.5360 -4.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 3.1036 -6.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 4.2272 -7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 5.2520 -6.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 6.3737 -7.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 7.2988 -7.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8548 6.6518 -7.7984 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 12 13 1 0 12 11 1 0 14 13 1 0 M END

8,923

-2.148277

-0.888004

0.215175

-6.857269

2.076229

8.933498

-18,916.204423

6,388

NCCCCCCNCCCCCCN

RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 1.5705 -3.1422 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 -3.5001 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -2.2710 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -2.5957 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 -3.1137 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 -3.4542 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -3.9312 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -5.2672 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 -5.7684 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -6.0939 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3396 -4.9707 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7997 -4.6881 1.6646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -4.3298 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -4.9514 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -5.6557 2.4524 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 11 10 1 0 11 12 1 0 13 14 1 0 15 14 1 0 M END

8,924

-0.145918

-2.019444

0.120274

-5.575613

2.138815

7.714428

-17,387.413457

6,389

COCCOCCOCCOCCOC

RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 5.0811 1.6369 -3.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 2.4935 -4.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 3.8690 -4.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1236 4.3059 -4.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 3.8916 -3.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 4.7143 -2.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 4.1940 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 5.0431 -0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9614 4.6095 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3866 4.9360 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7851 4.0584 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0121 4.4019 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2336 3.9608 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4532 4.2842 -1.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8694 3.3389 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 14 13 1 0 15 14 1 0 M END

8,925

1.182535

0.222134

0.968421

-6.31032

2.117046

8.427366

-20,962.041642

6,390

CCCCCCCCCCCCCCCCN

RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 7.8298 7.8433 -5.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2814 6.3781 -5.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 5.3616 -5.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 5.3534 -6.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 5.0381 -7.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 3.6616 -8.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 2.4699 -7.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 1.0998 -8.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9778 0.6523 -7.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5231 -0.7395 -7.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6497 -1.2077 -6.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2047 -2.5902 -7.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3921 -3.0582 -6.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1197 -3.2170 -4.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9730 -4.1518 -4.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1537 -5.6588 -4.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9307 -6.1475 -5.8881 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 11 1 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 0 17 16 1 0 M END

8,926

-0.104884

1.561817

-0.055088

-6.111677

1.809557

7.921234

-18,654.751825

6,393

CN1CC[C@]23c4c5ccc(O)c4O[C@]2(C)C(=O)CC[C@@H]3[C@@H]1C5

RDKit 3D 22 26 0 0 1 0 0 0 0 0999 V2000 1.5514 0.1711 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 0.5378 0.2231 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7893 -0.7362 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -1.3277 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -1.2505 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -0.2410 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 1.2028 -2.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7796 1.4765 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3809 1.5406 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 1.7386 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 2.4108 -2.9222 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 2.5689 -2.5481 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3475 3.6860 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 3.7672 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 2.7581 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 2.6325 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 3.6123 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 4.6842 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 4.7535 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 3.5527 2.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 1.3769 1.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 1.8290 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 21 1 0 3 4 2 0 5 3 1 0 7 6 1 1 6 5 1 0 7 8 1 0 8 9 1 1 8 15 1 0 8 2 1 0 10 9 1 0 11 12 1 0 11 10 1 0 12 7 1 0 12 13 1 6 13 14 1 0 14 19 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 21 1 0 17 20 1 0 18 17 2 0 19 18 1 0 22 11 1 0 M END

8,930

-0.229061

-0.530787

-3.619134

-5.548401

-0.497968

5.050433

-26,635.043116

6,394

C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O

RDKit 3D 27 31 0 0 1 0 0 0 0 0999 V2000 2.3979 -0.2768 2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 0.2869 1.6954 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5307 1.4125 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 2.6426 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 3.2314 2.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8273 2.1454 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 0.9253 2.8892 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9365 -0.1246 3.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 -1.1567 3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 -1.8330 2.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6925 -0.8058 1.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0574 -1.5254 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -2.9904 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -3.8426 0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6680 -3.1957 2.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6549 -4.2552 2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -5.5948 2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -5.3254 0.8801 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8015 -5.5916 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 -6.2234 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 -6.3120 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3598 -6.7923 -2.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9416 -5.7161 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 -5.2437 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -3.0928 3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 -3.9867 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 3.9301 2.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 7 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 9 8 1 0 10 15 1 0 10 9 1 1 11 2 1 0 11 10 1 0 11 12 1 6 13 12 1 0 13 14 1 0 14 26 1 1 14 15 1 0 15 16 1 0 15 25 1 1 17 16 1 0 18 14 1 0 18 17 1 0 19 24 1 0 18 19 1 6 20 19 2 0 21 20 1 0 21 23 1 0 22 21 2 0 23 24 1 0 5 27 1 6 M END

8,932

-2.259397

0.698157

4.663026

-7.031422

-1.112946

5.918476

-32,593.625091

6,396

O=C(CCl)C1CCN(C(O)(c2ccccc2)c2ccccc2)CC1

RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 0.5415 0.5250 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.8715 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.8755 0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 1.9419 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 1.6795 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.5195 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 2.8622 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 3.9261 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 2.9102 -2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.7671 -3.3941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 0.8003 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 0.5042 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -0.2497 2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -0.6478 4.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -0.3092 4.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 0.4233 4.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 0.8225 2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 2.0287 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 1.9770 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8315 3.1160 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 4.3272 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 4.3892 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 3.2510 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -0.3222 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 3 11 1 0 3 4 1 0 5 4 1 0 6 5 1 0 7 8 2 0 7 6 1 0 9 7 1 0 10 9 1 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 11 1 0 18 23 1 0 19 18 2 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 11 1 0 M END

8,939

-0.410428

-0.965123

0.556143

-5.907592

-1.091177

4.816415

-39,204.855486

6,397

CCCCCCC1(CC)C(=O)NC(=O)NC1=O

RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 3.3052 -3.0742 -1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -3.4502 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 -2.5847 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -2.9706 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -2.7540 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -3.0673 3.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -2.9060 4.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -3.9115 4.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -3.6876 4.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -5.1624 5.4277 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 -5.5298 6.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6548 -6.6273 6.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -4.5188 6.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 -3.2173 5.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2856 -2.4175 6.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 -1.4824 5.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -0.2882 4.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 16 1 0 7 14 1 0 8 10 1 0 9 8 2 0 10 11 1 0 11 13 1 0 11 12 2 0 14 15 2 0 14 13 1 0 17 16 1 0 M END

8,942

0.189162

0.340292

-1.243404

-7.262719

-1.28982

5.972899

-21,893.342155

6,403

CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C

RDKit 3D 23 26 0 0 1 0 0 0 0 0999 V2000 6.9073 -3.9726 3.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -3.8167 3.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -3.7387 4.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 -3.6898 1.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4625 -4.1661 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -4.0302 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 -4.5788 -0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0145 -4.3276 1.3302 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8152 -3.3665 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -3.7473 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -4.4993 -0.7423 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3561 -4.1237 -1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4094 -2.6487 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 -2.2360 -2.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -2.9569 -2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -4.3247 -1.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5954 -4.4664 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -3.1244 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 -2.3584 -2.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1381 -2.4669 -3.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -2.8850 -3.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -5.4423 -2.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -5.6754 2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 2 1 1 5 4 1 0 7 6 1 6 6 5 1 0 7 8 1 0 8 9 1 0 8 4 1 0 8 23 1 1 10 9 1 0 11 10 1 1 12 11 1 0 12 7 1 0 12 13 1 1 14 13 1 0 15 14 2 0 15 16 1 0 16 22 1 6 16 17 1 0 16 11 1 0 17 18 1 0 19 18 1 0 20 15 1 0 20 19 1 0 19 21 1 6 M END

8,955

1.479913

0.279975

-0.374107

-6.128004

-0.342863

5.78514

-26,393.117178

6,406

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O)c2cc1C

RDKit 3D 31 33 0 0 1 0 0 0 0 0999 V2000 6.0574 -1.2840 4.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -0.9953 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -2.0238 2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -1.7876 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9147 -0.4535 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 0.5921 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 0.3409 3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 1.4955 3.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -0.2463 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -1.3120 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 -1.0699 -2.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -2.1186 -2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -1.9716 -3.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -3.4283 -2.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -3.8072 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -4.9683 -1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -2.6361 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -2.8602 0.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 1.1120 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 1.8177 0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3738 1.1124 0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7721 1.9023 0.6916 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7473 1.8942 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 2.6267 2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 2.8285 4.2286 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 3.2921 4.4404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 3.8142 4.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 1.4086 4.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 1.2085 0.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -0.1796 0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 3.1373 -0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 9 5 1 0 10 17 1 0 10 9 1 0 11 10 2 0 12 14 1 0 12 11 1 0 13 12 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 4 1 0 19 9 1 0 19 20 1 0 21 20 1 0 21 30 1 1 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 28 1 0 25 27 1 0 22 29 1 1 20 31 1 6 M END

8,965

-1.835521

6.142797

6.806674

-5.986505

-2.576918

3.409587

-51,645.048633

6,407

C=CCN1Cc2ccccc2-c2ccccc2C1

RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 1.5165 1.9630 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 1.8989 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 0.6532 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 0.4182 -0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9798 -0.5441 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -2.0122 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -2.8220 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 -4.1778 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 -4.7396 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -3.9444 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 -2.5794 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5322 -1.7361 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -2.2089 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 -1.4185 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3804 -0.1329 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 0.3464 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -0.4374 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 0.0595 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 1 0 4 18 1 0 5 6 1 0 5 4 1 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 11 10 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 16 15 2 0 17 16 1 0 18 17 1 0 M END

8,966

-0.151547

-0.541317

-0.010919

-5.605545

-0.704775

4.90077

-19,395.457249

6,408

COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O

RDKit 3D 26 30 0 0 1 0 0 0 0 0999 V2000 3.8978 -0.7371 4.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -0.8918 2.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.6493 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8004 -0.3015 2.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -0.8633 0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0442 0.2249 -0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8037 -0.0710 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -1.2020 -2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -2.5132 -1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8056 -2.2635 0.0537 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4728 -3.4265 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -4.7477 0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4005 -5.9977 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -7.1041 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -7.1434 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -5.9888 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -4.7487 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -3.4809 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -8.0902 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -9.3990 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -10.0883 3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -9.4956 3.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 -8.2016 3.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 -7.5127 2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -6.2373 2.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 0.2679 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 1 6 26 1 6 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 1 9 18 1 0 9 10 1 0 10 5 1 0 10 11 1 1 12 11 1 1 12 13 1 0 13 25 1 0 14 13 2 0 14 19 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 17 1 0 19 20 2 0 19 24 1 0 20 21 1 0 21 22 2 0 23 22 1 0 24 23 2 0 25 24 1 0 M END

8,969

-1.501534

1.613882

0.56851

-5.102135

-0.209528

4.892607

-31,322.142358

6,409

CC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C

RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 13.2702 7.0695 -6.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3036 7.0181 -5.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9103 7.9854 -3.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5244 5.6008 -4.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0411 4.5422 -5.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9684 3.6704 -6.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3893 2.8524 -5.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4206 2.0009 -5.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9998 1.9214 -6.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8659 1.2287 -4.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3842 1.9379 -3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7279 1.2774 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 -0.1043 -2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0415 -0.8227 -3.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7085 -0.1704 -4.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3518 -0.9651 -5.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3536 -0.6217 -6.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7051 -2.1319 -5.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2639 -2.9971 -6.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4024 -3.8662 -6.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9810 -4.8061 -5.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0931 -5.7149 -4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6437 -6.7017 -5.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2287 -4.9146 -3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 16 1 0 19 20 1 0 19 18 1 0 20 21 1 0 21 22 1 0 22 24 1 0 23 22 1 0 M END

8,970

-0.004891

-0.396557

2.218052

-6.876317

-1.308868

5.567449

-29,419.181591

6,410

CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12

RDKit 3D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.1631 -1.1660 9.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -0.0704 8.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -0.0048 7.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 -1.2072 6.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 -0.8933 5.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.0439 4.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 0.3388 3.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 1.4110 2.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 1.2274 1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.0377 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -0.1606 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 0.9922 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 2.2212 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 2.3929 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 3.6312 1.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 3.7985 2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 2.7286 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 3.0623 4.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 4.3461 4.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 5.3736 4.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 5.1247 3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 7.0035 5.0141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -1.4243 -0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -1.6132 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 0.5295 7.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 2.0467 7.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 2.7452 7.1265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 17 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 9 1 0 15 16 2 0 16 21 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 19 1 0 20 22 1 0 21 20 2 0 23 11 1 0 24 23 1 0 25 3 1 0 26 25 1 0 27 26 1 0 M END

8,972

-0.892082

-6.665779

-0.284361

-5.172884

-1.902076

3.270808

-53,746.694925

6,411

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

RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 4.7725 -1.0752 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -2.4313 -1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -2.6267 -1.3473 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6035 -2.4956 0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2354 -3.6023 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -4.2908 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -2.3474 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -3.9806 -2.0284 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1820 -4.3529 -2.1192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9424 -5.5341 -3.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -6.0175 -2.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -4.7334 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -3.9189 -3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 7 1 6 4 5 1 0 5 6 2 0 8 3 1 0 9 8 1 0 9 12 1 1 10 11 1 0 10 9 1 0 8 13 1 6 M END

8,973

0.959309

2.105455

-3.779931

-6.514406

-0.533343

5.981062

-19,767.473967

6,412

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 1.2985 0.0959 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -0.7315 0.8016 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 0.0765 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 1.4064 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 1.4115 0.5862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 2.5302 0.0788 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1295 3.7369 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1175 4.8973 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9073 4.4639 1.0591 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8430 3.0148 1.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 5.0030 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 4.4351 3.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 4.9129 -1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 3.6162 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 2.4395 2.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 2.0418 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 0.8303 3.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -0.1891 2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 -1.4306 2.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 3.3160 4.2644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 3 18 2 0 4 3 1 0 4 15 2 0 5 4 1 0 6 5 1 1 6 10 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 9 11 1 1 11 12 1 0 8 13 1 6 7 14 1 6 15 16 1 0 16 17 2 0 16 20 1 0 18 19 1 0 18 17 1 0 M END

8,974

1.683257

-0.312836

-3.595999

-6.206917

-0.821784

5.385133

-38,724.966875

6,413

Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 0.6492 0.3938 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -0.2763 1.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 0.5898 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 1.7950 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 1.6602 0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 2.6139 0.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2083 3.9042 -0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3735 4.8996 -0.1034 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1142 4.4220 1.1580 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7742 3.0218 1.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 5.1888 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 5.4029 2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 4.7159 -1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.7620 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 2.8361 2.8886 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 2.5783 3.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 1.5022 4.1002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 0.4709 3.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1537 -0.6469 3.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 3.5691 4.7390 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 3 1 0 3 18 2 0 4 3 1 0 4 15 2 0 5 4 1 0 6 5 1 1 6 10 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 9 11 1 1 11 12 1 0 8 13 1 6 7 14 1 6 15 16 1 0 16 17 2 0 16 20 1 0 18 19 1 0 18 17 1 0 M END

8,975

2.188284

-1.152507

-2.3884

-6.21508

-0.721102

5.493979

-28,919.494107

6,416

CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O

RDKit 3D 29 32 0 0 1 0 0 0 0 0999 V2000 -3.4197 2.5002 4.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 3.9756 4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 4.0844 4.4646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 5.3142 4.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 5.3476 4.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 6.6060 4.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 6.7249 4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 7.9599 4.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 9.1487 4.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 9.0715 4.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 7.8143 4.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 7.7264 4.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 6.5148 4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 4.0785 4.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 3.8372 5.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 3.2215 3.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 2.0312 3.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8920 0.6389 3.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7659 0.3703 1.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 1.7397 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 2.3602 0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -0.2916 0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3327 -0.6814 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 0.6422 2.4101 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -2.0638 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -0.6128 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -1.4990 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -2.1353 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 -1.7947 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 2 0 4 13 1 0 5 6 1 0 6 7 2 0 6 11 1 0 7 8 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 5 1 0 14 15 2 0 16 14 1 0 17 16 1 6 18 17 1 0 19 18 1 0 20 19 1 0 20 17 1 0 21 20 2 0 22 23 1 0 22 19 1 0 23 25 1 0 23 24 1 0 18 24 1 6 26 23 1 0 22 27 1 1 27 29 1 0 28 27 2 0 M END

8,982

-5.505857

1.900577

2.290678

-5.798746

-1.382338

4.416408

-46,186.094612

6,417

Cc1[nH]c(=O)[nH]c(=O)c1CO

RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9702 -0.3346 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 -0.0927 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 1.1233 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 1.1817 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 2.2049 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 -0.0708 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -1.3210 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 -2.3734 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -1.2568 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 2.4459 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 2.9191 1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 10 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 9 1 0 7 6 1 0 8 7 2 0 9 2 1 0 10 11 1 0 M END

8,983

-4.793944

-2.727252

-0.420366

-6.713049

-1.167368

5.54568

-15,473.905042

6,419

Nc1c(Br)cc(Br)cc1Br

RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6910 1.2095 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 1.2037 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 0.0049 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7052 -1.1924 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -1.2541 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -0.0048 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 0.0234 -0.0631 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -2.4444 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -2.8351 -0.0636 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 2.8646 0.0493 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 5 8 1 0 6 1 1 0 7 6 1 0 9 4 1 0 M END

8,986

-0.93233

-1.621951

-0.853161

-6.040927

-1.308868

4.73206

-217,893.612796

6,420

CCN(CC)C(=S)S

RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 3.0486 -0.0446 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -0.3816 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -1.7021 0.6047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -2.8313 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -3.0679 2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -1.8225 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 -0.5669 0.0284 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -3.5142 0.5666 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 8 1 0 6 3 1 0 7 6 2 0 M END

8,987

-3.809362

-1.502861

0.90003

-5.66541

-0.734707

4.930703

-28,525.394211

6,421

O=C(O)[C@H]1CCCN1

RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 -0.7954 -1.0993 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 0.3470 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.1782 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1427 0.2503 -0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -1.0721 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 1.7089 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 2.4705 -1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 1.2413 -2.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 3 4 1 0 3 2 1 0 4 5 1 0 3 6 1 6 7 6 2 0 8 6 1 0 M END

8,988

2.09244

-3.096985

4.221681

-6.547059

0.555112

7.102171

-10,915.9724