key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5
values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
CHEMBL2104104::en1_A2:S;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL2104104 | 1 | 1 | 14,444 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.5264 1.4178 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2928 0.9952 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8329 1.0956 -0.4106 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0414 1.7507 -1.4359 O ... |
CHEMBL2104168::en2_A5:R;A17:R | CHEMBL2104168 | 2 | 1 | 14,445 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.3493 -1.1940 -2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9837 -1.2095 -2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3002 -0.0524 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3650 1.1086 -1.7804 O ... |
CHEMBL2104033::en4_A4:R;A7:R;A9:S;A12:R;A14:S;A15:R;A25:R;A26:S;A28:S;A30:S | CHEMBL2104033 | 4 | 1 | 14,446 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n 6.5713 4.6396 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4333 2.9646 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1982 2.4525 -1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4438 2.7275 -0.4891 O ... |
CHEMBL2104140::en2_A9:S;A26:R | CHEMBL2104140 | 2 | 3 | 14,447 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -8.2684 -1.7117 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8011 -1.4198 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4083 0.0912 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2168 1.2298 -0.4669 C ... |
CHEMBL2104163::en3_A5:R;A9:S;A10:R;A22:R;A24:S | CHEMBL2104163 | 3 | 4 | 14,450 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.5677 -3.4246 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1588 -2.2498 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8339 -1.7010 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4266 -0.3257 -0.2853 C ... |
CHEMBL2104168::en0_A5:R;A17:S | CHEMBL2104168 | 0 | 1 | 14,454 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 4.2624 0.5066 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3732 -0.7355 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0744 0.1356 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0088 0.9685 1.9403 O ... |
CHEMBL2104172::en3_A9:S;A27:S | CHEMBL2104172 | 3 | 5 | 14,455 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -3.2426 1.9239 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1112 0.5467 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2519 -0.2071 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4107 0.4661 -0.7063 C ... |
CHEMBL2104166::en2_A2:S;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL2104166 | 2 | 1 | 14,460 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.8944 1.5153 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4362 -0.0662 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2726 0.0340 0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2087 0.7491 -0.5904 O ... |
CHEMBL2104168::en1_A5:S;A17:S | CHEMBL2104168 | 1 | 1 | 14,461 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -3.3125 -2.1443 -2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9636 -1.4994 -2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6279 -0.9080 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3276 -1.0247 -0.1886 O ... |
CHEMBL2104166::en4_A2:S;A6:R;A7:S;A15:R;A16:R;A19:S | CHEMBL2104166 | 4 | 1 | 14,462 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.6726 -0.5564 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2170 -1.2716 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2756 0.0799 -0.1074 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9057 0.8112 0.8533 O ... |
CHEMBL2104168::en3_A5:S;A17:R | CHEMBL2104168 | 3 | 1 | 14,463 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.6741 -2.7213 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2407 -1.5185 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7572 -1.2298 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1597 -2.1161 -1.6345 O ... |
CHEMBL2104126::en3_A4:S;A8:S;A11:R;A12:R;A22:R;A24:R;A27:S | CHEMBL2104126 | 3 | 1 | 14,464 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 5.3358 0.8419 2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6027 0.4680 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0351 0.8584 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4766 0.2559 1.2882 O ... |
CHEMBL2104126::en0_A4:R;A8:R;A11:R;A12:R;A22:R;A24:R;A27:S | CHEMBL2104126 | 0 | 1 | 14,465 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.2481 0.0371 -3.5079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0899 0.0459 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9582 0.6704 -1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7686 -0.1024 -1.4583 O ... |
CHEMBL2103968::en2_A2:S;A6:S;A8:S;A10:S;A12:R;A16:S;A18:R;A21:R;A23:R;A25:S;A27:R;A30:R;A36:S;A38:S;A45:S;A47:R;A49:R | CHEMBL2103968 | 2 | 3 | 14,466 | [
"\n RDKit 3D\n\n121124 0 0 0 0 0 0 0 0999 V2000\n -1.8838 -4.9726 -2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8828 -4.4711 -3.0289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7328 -3.2457 -2.2792 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9069 -2.1103 -1.9225 O ... |
CHEMBL2104126::en4_A4:R;A8:R;A11:S;A12:R;A22:R;A24:R;A27:S | CHEMBL2104126 | 4 | 1 | 14,469 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 3.2053 2.9563 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3217 1.3043 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9353 0.6596 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7363 1.2662 0.1119 O ... |
CHEMBL2104123::en2_A7:S;A9:S;A12:R;A13:S;A24:S;A26:S;A28:R;A31:S | CHEMBL2104123 | 2 | 1 | 14,470 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.0798 0.6760 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7731 -0.0203 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1885 0.2911 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3760 -0.4223 1.4576 O ... |
CHEMBL2104123::en3_A7:R;A9:S;A12:R;A13:S;A24:S;A26:S;A28:R;A31:S | CHEMBL2104123 | 3 | 1 | 14,471 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.7828 -1.5305 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6571 -0.5762 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1570 0.7377 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9462 -0.7517 -0.3759 O ... |
CHEMBL2104178::en1_A7:S;A22:S;A24:R | CHEMBL2104178 | 1 | 3 | 14,472 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 5.1893 -1.5347 2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8695 -1.8360 2.3374 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2268 -0.9163 1.4172 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7413 -0.2629 0.4356 C ... |
CHEMBL2104172::en1_A9:S;A27:R | CHEMBL2104172 | 1 | 4 | 14,475 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -4.1897 1.2358 0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9567 -0.0939 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0340 -0.7509 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2607 -0.0812 -0.3381 C ... |
CHEMBL2104172::en0_A9:R;A27:R | CHEMBL2104172 | 0 | 4 | 14,479 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 3.6378 -1.1488 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1342 -0.3182 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8289 1.2567 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3920 1.1206 -0.5209 C ... |
CHEMBL2104172::en2_A9:R;A27:S | CHEMBL2104172 | 2 | 4 | 14,483 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 3.0835 0.0264 1.2965 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8867 0.6310 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7517 2.0881 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2685 1.8029 0.5695 C ... |
CHEMBL2104182::en1_A12:S | CHEMBL2104182 | 1 | 1 | 14,487 | [
"\n RDKit 3D\n\n 45 39 0 0 0 0 0 0 0 0999 V2000\n -0.4165 -2.4849 1.0957 C 0 0 0 0 0 2 0 0 0 0 0 0\n -0.6917 1.1369 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5126 1.8834 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4746 -1.4248 0.5731 C ... |
CHEMBL2104166::en3_A2:R;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL2104166 | 3 | 1 | 14,488 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.5802 0.2570 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4619 0.7090 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1551 0.1341 0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6987 0.4798 2.2596 O ... |
CHEMBL2104123::en1_A7:R;A9:R;A12:R;A13:S;A24:S;A26:S;A28:R;A31:S | CHEMBL2104123 | 1 | 1 | 14,489 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.2596 1.2349 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0750 0.4421 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9153 -0.5032 -0.6558 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2571 1.5730 -0.6167 O ... |
CHEMBL2104181::en4_A2:S;A4:S;A6:S;A8:R;A14:R;A15:R | CHEMBL2104181 | 4 | 1 | 14,490 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -4.3937 -0.9512 0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4520 -0.2168 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0891 -0.6810 -0.3235 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4766 -1.2941 0.8555 O ... |
CHEMBL2104178::en4_A7:R;A22:S;A24:S | CHEMBL2104178 | 4 | 3 | 14,491 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -7.2716 2.7811 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3958 1.7914 -0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0524 2.0764 -1.0049 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0970 1.2487 -0.5173 C ... |
CHEMBL2104166::en0_A2:S;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL2104166 | 0 | 1 | 14,494 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.3872 2.2596 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2274 1.0778 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1535 -0.0002 -0.0208 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4049 -0.5127 -0.0861 O ... |
CHEMBL2104163::en1_A5:R;A9:R;A10:R;A22:R;A24:S | CHEMBL2104163 | 1 | 6 | 14,495 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.3785 0.9115 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7685 1.1763 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0532 2.6697 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6115 2.5232 -0.0397 C ... |
CHEMBL2104167::en2_A1:S;A4:R;A14:S;A15:S;A18:S;A20:S | CHEMBL2104167 | 2 | 1 | 14,501 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.1070 -1.6435 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1964 -0.3140 0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7606 0.3514 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6086 0.8211 1.6622 C ... |
CHEMBL2104166::en1_A2:R;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL2104166 | 1 | 1 | 14,502 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.3392 1.7030 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3812 0.1675 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0964 -0.0430 0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6025 0.9974 1.3265 O ... |
CHEMBL2103968::en4_A2:R;A6:S;A8:R;A10:S;A12:S;A16:S;A18:R;A21:R;A23:S;A25:S;A27:R;A30:S;A36:S;A38:S;A45:R;A47:R;A49:R | CHEMBL2103968 | 4 | 2 | 14,503 | [
"\n RDKit 3D\n\n121124 0 0 0 0 0 0 0 0999 V2000\n -6.1857 -5.5617 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4658 -4.3755 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9621 -4.0802 0.7654 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4423 -2.7932 0.3964 O ... |
CHEMBL2104163::en4_A5:S;A9:R;A10:S;A22:R;A24:S | CHEMBL2104163 | 4 | 3 | 14,505 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -7.9538 -0.1741 2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8915 -0.1334 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6949 -1.2036 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2108 -1.8621 0.0589 C ... |
CHEMBL2104178::en2_A7:R;A22:R;A24:R | CHEMBL2104178 | 2 | 3 | 14,508 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -7.3345 0.7545 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1143 -0.0108 1.0908 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9447 0.5626 1.7469 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7429 0.2474 1.1893 C ... |
CHEMBL2104163::en0_A5:S;A9:R;A10:R;A22:R;A24:S | CHEMBL2104163 | 0 | 6 | 14,511 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -7.4881 0.2160 -2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2511 0.8050 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4931 0.2549 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7476 -1.0881 -0.9687 C ... |
CHEMBL2104195::en1_A9:S | CHEMBL2104195 | 1 | 1 | 14,517 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 2.1149 -1.8402 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8113 -1.7350 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4875 -0.5558 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4969 0.3313 1.0038 C ... |
CHEMBL2104163::en2_A5:S;A9:S;A10:R;A22:R;A24:S | CHEMBL2104163 | 2 | 6 | 14,518 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 6.4015 1.3133 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8978 -0.3484 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8092 -1.0303 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5072 -0.7457 1.0134 C ... |
CHEMBL2104195::en0_A9:R | CHEMBL2104195 | 0 | 1 | 14,524 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 1.8631 -2.4481 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6029 -2.0411 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3930 -0.5846 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5009 0.3570 -0.8472 C ... |
CHEMBL2103834::en4_A2:R;A7:S;A12:S;A14:R;A16:S;A18:R;A20:R;A22:S;A24:R;A27:S;A35:R;A38:R;A42:R;A44:R;A49:S;A58:S;A61:R;A63:S;A65:R;A67:S;A70:R | CHEMBL2103834 | 4 | 7 | 14,525 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n 4.9595 0.9577 -4.0108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0625 1.0439 -2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5712 0.9738 -1.4004 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4299 1.6396 -1.1498 O ... |
CHEMBL2104167::en0_A1:S;A4:S;A14:S;A15:S;A18:S;A20:S | CHEMBL2104167 | 0 | 1 | 14,532 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -1.4121 -0.6545 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3687 -0.3429 -0.0359 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9712 1.3553 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6166 1.5055 -0.2018 C ... |
CHEMBL2104167::en4_A1:S;A4:S;A14:R;A15:S;A18:S;A20:S | CHEMBL2104167 | 4 | 1 | 14,533 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -1.5241 1.2261 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4004 -0.2603 0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7806 -1.1842 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7975 -0.9952 1.3336 C ... |
CHEMBL2104167::en3_A1:R;A4:R;A14:S;A15:S;A18:S;A20:S | CHEMBL2104167 | 3 | 1 | 14,534 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.4608 -1.3404 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3432 -0.5558 0.5903 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7981 -1.0574 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6013 -1.4264 -0.5091 C ... |
CHEMBL2104211::en0_A8:R;A22:S | CHEMBL2104211 | 0 | 1 | 14,535 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.6932 2.5741 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4218 1.1674 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2602 0.5706 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3949 -0.4332 -1.0983 C ... |
CHEMBL2104181::en1_A2:R;A4:S;A6:R;A8:R;A14:R;A15:R | CHEMBL2104181 | 1 | 1 | 14,536 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -1.4115 1.4441 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4939 0.4695 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5408 -0.2998 0.0979 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3436 -1.3507 -0.3011 O ... |
CHEMBL2104181::en2_A2:S;A4:R;A6:R;A8:R;A14:R;A15:R | CHEMBL2104181 | 2 | 1 | 14,537 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.0052 1.0664 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8238 0.2639 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9354 1.0068 -0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0477 2.3707 -0.4462 O ... |
CHEMBL2103959::en1_A1:R;A3:S;A5:S;A6:S;A11:R;A13:R;A14:S;A19:R;A21:R;A24:S;A26:R;A29:S;A30:R;A33:R;A35:S;A42:R;A47:S;A51:R;A54:S;A57:R;A61:S | CHEMBL2103959 | 1 | 8 | 14,538 | [
"\n RDKit 3D\n\n129136 0 0 0 0 0 0 0 0999 V2000\n 9.3587 0.8929 -3.5753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7533 1.3342 -2.1214 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.6441 2.3062 -1.7329 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5070 2.4525 -0.3622 C ... |
CHEMBL2104178::en0_A7:R;A22:S;A24:R | CHEMBL2104178 | 0 | 3 | 14,546 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 7.0736 -1.7656 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1105 -1.0223 -0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9374 -1.3963 -1.0649 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9869 -0.6923 -1.1183 C ... |
CHEMBL2104217::en0_A3:S;A5:R | CHEMBL2104217 | 0 | 1 | 14,549 | [
"\n RDKit 3D\n\n 23 21 0 0 0 0 0 0 0 0999 V2000\n 3.6396 1.6443 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1347 0.4460 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8562 -0.3404 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7486 0.4996 0.7150 C ... |
CHEMBL2104184::en0_A4:R;A5:R;A15:R;A18:S | CHEMBL2104184 | 0 | 1 | 14,550 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 1.8667 4.1712 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7374 2.6982 0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3221 2.0207 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1690 0.8135 0.3897 C ... |
CHEMBL2104139::en2_A7:R;A13:S;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL2104139 | 2 | 1 | 14,551 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -4.4454 5.1904 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7401 3.6796 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5395 3.6842 1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5707 2.9154 1.1438 O ... |
CHEMBL2104194::en4_A10:S;A14:S;A16:S;A19:S | CHEMBL2104194 | 4 | 6 | 14,552 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 8.4166 -0.2725 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2709 -1.1166 -1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0974 -2.0915 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0020 -2.6837 0.2265 O ... |
CHEMBL2104181::en0_A2:S;A4:S;A6:R;A8:R;A14:R;A15:R | CHEMBL2104181 | 0 | 1 | 14,558 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -4.3211 1.3524 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2980 0.2209 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1285 0.2501 -1.0628 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5705 -0.2137 -2.3043 O ... |
CHEMBL2104139::en0_A7:R;A13:R;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL2104139 | 0 | 1 | 14,559 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -3.1730 3.1922 -4.0893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6095 2.4465 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4568 2.6479 -2.2762 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5432 2.1576 -1.9573 O ... |
CHEMBL2104217::en3_A3:R;A5:S | CHEMBL2104217 | 3 | 1 | 14,560 | [
"\n RDKit 3D\n\n 23 21 0 0 0 0 0 0 0 0999 V2000\n 0.8576 -1.7648 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2056 -0.8543 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7467 0.4577 -0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1253 -0.6119 0.6891 C ... |
CHEMBL2104181::en3_A2:R;A4:R;A6:R;A8:R;A14:R;A15:R | CHEMBL2104181 | 3 | 1 | 14,561 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.5979 0.4093 0.7957 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4087 -0.7044 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2425 -0.0398 -1.0973 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2290 1.3122 -1.3390 O ... |
CHEMBL2104139::en1_A7:S;A13:R;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL2104139 | 1 | 1 | 14,562 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -4.6868 3.6880 3.2892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8163 2.7725 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6320 2.6431 2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4336 2.7479 1.2306 O ... |
CHEMBL2104217::en1_A3:S;A7:R;A9:S | CHEMBL2104217 | 1 | 2 | 14,563 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.5791 1.5668 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1388 0.2653 0.0504 C 0 0 0 0 0 3 0 0 0 0 0 0\n 1.2816 0.2967 0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4225 -0.5946 -1.1249 C ... |
CHEMBL2104139::en4_A7:R;A13:R;A15:S;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL2104139 | 4 | 1 | 14,565 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -8.2195 -0.8180 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9940 -0.9490 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9198 -0.0621 -0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8738 -1.5873 1.0781 O ... |
CHEMBL2104139::en3_A7:S;A13:S;A15:R;A16:S;A30:S;A32:S;A34:R;A37:R | CHEMBL2104139 | 3 | 1 | 14,566 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -6.3525 -2.9786 -2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1831 -2.6441 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0658 -2.8941 -1.0123 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5088 -1.3744 -0.4971 O ... |
CHEMBL2104211::en1_A8:S;A22:S | CHEMBL2104211 | 1 | 1 | 14,567 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.5265 2.0106 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2034 0.5177 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9482 0.2286 0.4075 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9461 -0.4023 -0.9111 C ... |
CHEMBL2104211::en2_A8:R;A22:R | CHEMBL2104211 | 2 | 2 | 14,568 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -6.4388 0.6937 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2983 -0.5656 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1385 -0.2818 -0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1870 -0.9672 1.0482 C ... |
CHEMBL2104211::en3_A8:S;A22:R | CHEMBL2104211 | 3 | 2 | 14,570 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -6.3988 -1.3504 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5601 -0.2205 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3191 -0.0224 0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3586 0.2304 1.6138 C ... |
CHEMBL2104178::en3_A7:S;A22:R;A24:R | CHEMBL2104178 | 3 | 3 | 14,572 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -7.1679 -3.1532 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1525 -2.4290 0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8801 -2.4270 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7969 -1.7710 0.5186 C ... |
CHEMBL2104217::en2_A3:R;A5:S;A7:S;A9:S | CHEMBL2104217 | 2 | 1 | 14,575 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 1.0167 2.2735 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4773 1.2567 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3069 1.6412 -0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9718 0.0395 0.8772 C ... |
CHEMBL2104187::en4_A6:R;A13:R;A14:R;A23:R;A25:R;A26:R;A29:S | CHEMBL2104187 | 4 | 1 | 14,576 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 5.9005 2.9253 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8681 1.7190 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3629 0.7989 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3386 -0.1878 -0.7596 C ... |
CHEMBL2103959::en2_A1:R;A3:R;A5:S;A6:S;A11:S;A13:R;A14:S;A19:R;A21:S;A24:S;A26:R;A29:S;A30:R;A33:R;A35:R;A42:S;A47:R;A51:S;A54:S;A57:S;A61:S | CHEMBL2103959 | 2 | 6 | 14,577 | [
"\n RDKit 3D\n\n129136 0 0 0 0 0 0 0 0999 V2000\n 10.7090 -0.3616 2.9026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4830 -0.9052 1.5583 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.2768 0.5220 0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8149 0.3138 -0.4301 C ... |
CHEMBL2104224::en0_A13:S;A16:R;A18:R;A21:R | CHEMBL2104224 | 0 | 1 | 14,583 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 7.8713 0.1210 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4753 0.1817 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9623 1.0925 -1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9659 -0.2943 0.0809 O ... |
CHEMBL2104123::en4_A7:S;A9:R;A12:S;A13:S;A24:S;A26:S;A28:R;A31:S | CHEMBL2104123 | 4 | 1 | 14,584 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 4.7284 3.5502 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5790 1.9102 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7555 1.1943 -1.7283 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3243 1.9532 0.2985 O ... |
CHEMBL2104224::en2_A13:S;A16:S;A18:R;A21:R | CHEMBL2104224 | 2 | 1 | 14,585 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 8.1736 -0.5443 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7936 -1.0747 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3781 -1.8778 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1770 0.1351 -0.4140 O ... |
CHEMBL2104246::en1_A1:S;A5:S | CHEMBL2104246 | 1 | 1 | 14,586 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -0.4386 -1.5386 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8458 -0.5144 -1.0720 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2455 -0.6232 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2485 -0.3589 0.9577 C ... |
CHEMBL2103834::en3_A2:R;A7:R;A12:R;A14:R;A16:S;A18:R;A20:R;A22:R;A24:S;A27:R;A35:R;A38:R;A42:S;A44:R;A49:R;A58:S;A61:R;A63:R;A65:R;A67:S;A70:R | CHEMBL2103834 | 3 | 8 | 14,587 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -8.0122 -3.9558 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7612 -4.0175 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0385 -2.4387 1.3119 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8126 -2.5351 0.4363 O ... |
CHEMBL2104246::en0_A1:R;A5:S | CHEMBL2104246 | 0 | 1 | 14,595 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -0.4763 2.4936 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1118 0.9560 -0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0008 1.0363 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6177 -0.3545 0.8086 C ... |
CHEMBL2104221::en0_A1:R;A9:S;A10:S;A13:R;A18:R;A19:S | CHEMBL2104221 | 0 | 1 | 14,596 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -2.6559 -1.7203 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7929 -0.8794 0.8308 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2305 -1.3312 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5115 -0.3572 -1.5319 C ... |
CHEMBL2104246::en2_A1:R;A5:R | CHEMBL2104246 | 2 | 1 | 14,597 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -1.4133 -1.8994 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2877 -0.7441 0.6916 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9133 -0.5468 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9207 0.8320 -1.2551 C ... |
CHEMBL2104194::en0_A10:S;A14:S;A16:R;A19:S | CHEMBL2104194 | 0 | 8 | 14,598 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -6.4735 2.9369 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2419 2.5625 -0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9505 1.5249 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7895 0.5335 -0.4660 O ... |
CHEMBL2104217::en4_A3:R;A5:R;A7:R;A9:S | CHEMBL2104217 | 4 | 1 | 14,606 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n -1.8146 1.4789 -1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4275 0.3478 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4968 0.6535 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6901 -0.9286 -0.4647 C ... |
CHEMBL2104167::en1_A1:R;A4:S;A14:S;A15:S;A18:S;A20:S | CHEMBL2104167 | 1 | 1 | 14,607 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.3920 0.3265 2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1950 0.2352 0.8840 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7101 -0.8921 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5764 -1.2884 0.9247 C ... |
CHEMBL2104194::en3_A10:R;A14:R;A16:R;A19:S | CHEMBL2104194 | 3 | 5 | 14,608 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -7.8792 3.8173 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5856 2.2188 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7801 1.8328 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1488 2.3718 1.1160 O ... |
CHEMBL2104194::en2_A10:S;A14:R;A16:R;A19:S | CHEMBL2104194 | 2 | 6 | 14,613 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 9.5752 1.8103 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5410 1.1132 -0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6530 0.6737 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8511 0.4624 0.9738 O ... |
CHEMBL2104182::en2_A4:R;A5:S;A10:R;A12:S;A14:R;A16:S | CHEMBL2104182 | 2 | 4 | 14,619 | [
"\n RDKit 3D\n\n 45 42 0 0 0 0 0 0 0 0999 V2000\n -1.6545 -0.3559 -2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1150 0.3722 -0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1611 -0.5378 1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2305 1.9821 -0.5861 C ... |
CHEMBL2104231::en4_A3:R;A7:R;A8:R;A21:S | CHEMBL2104231 | 4 | 1 | 14,623 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.7645 0.9363 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5085 1.1430 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6363 2.5072 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9861 0.2650 -0.4721 C ... |
CHEMBL2104187::en3_A6:S;A13:S;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2104187 | 3 | 1 | 14,624 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 6.5023 3.0290 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4594 2.1168 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7898 1.3246 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8238 0.4899 -0.3081 C ... |
CHEMBL2103959::en0_A1:R;A3:S;A5:S;A6:S;A11:S;A13:R;A14:S;A19:R;A21:R;A24:R;A26:R;A29:R;A30:R;A33:S;A35:R;A42:R;A47:R;A51:S;A54:S;A57:R;A61:R | CHEMBL2103959 | 0 | 7 | 14,625 | [
"\n RDKit 3D\n\n129136 0 0 0 0 0 0 0 0999 V2000\n 9.8552 0.9632 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4367 1.6269 -0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0\n 9.5266 1.9436 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4858 0.8115 1.3417 C ... |
CHEMBL2104194::en1_A10:R;A14:S;A16:R;A19:S | CHEMBL2104194 | 1 | 12 | 14,632 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 5.3967 2.2378 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6830 1.2568 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6339 1.0922 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5985 1.3254 0.2568 O ... |
CHEMBL2104187::en1_A6:S;A13:R;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2104187 | 1 | 1 | 14,644 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 6.9055 1.1639 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6999 -0.4788 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2946 -0.4404 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3937 -0.1371 -0.4017 C ... |
CHEMBL2104266::en1_A4:S;A5:R;A9:R;A20:R | CHEMBL2104266 | 1 | 2 | 14,645 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.9733 2.2640 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2593 0.7939 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7066 1.0139 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1304 0.8630 -1.8129 S ... |
CHEMBL2104267::en1_A5:R | CHEMBL2104267 | 1 | 1 | 14,647 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -4.4597 -0.1389 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4125 0.2021 0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6876 1.8027 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9356 0.2150 0.6691 C ... |
CHEMBL2104231::en1_A3:S;A7:R;A8:S;A21:S | CHEMBL2104231 | 1 | 1 | 14,648 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.2577 -0.0761 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1346 0.5396 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4095 1.8227 0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6366 0.1232 0.5352 C ... |
CHEMBL2104231::en3_A3:S;A7:S;A8:S;A21:S | CHEMBL2104231 | 3 | 1 | 14,649 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.5377 0.4032 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0674 0.7312 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8637 1.8885 -1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7983 0.2635 0.2904 C ... |
CHEMBL2104187::en2_A6:R;A13:S;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2104187 | 2 | 1 | 14,650 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 5.8640 1.7430 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9569 0.8363 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8947 2.0064 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7749 1.3108 0.0440 C ... |
CHEMBL2104224::en1_A13:R;A16:R;A18:R;A21:R | CHEMBL2104224 | 1 | 1 | 14,651 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 8.0447 0.4379 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6580 0.0910 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2262 0.0511 1.7054 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0598 0.4959 -0.4919 O ... |
CHEMBL2104231::en2_A3:R;A7:S;A8:S;A21:S | CHEMBL2104231 | 2 | 1 | 14,652 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.8724 1.6866 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5466 0.9942 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4277 1.4671 1.5315 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6380 0.3287 -0.2029 C ... |
CHEMBL2104267::en0_A5:S | CHEMBL2104267 | 0 | 1 | 14,653 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -4.5177 0.6565 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7668 0.2518 -1.0041 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1316 -0.7891 -1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2271 0.6581 -0.9844 C ... |
CHEMBL2104224::en3_A13:R;A16:S;A18:R;A21:R | CHEMBL2104224 | 3 | 1 | 14,654 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 7.7275 1.9824 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4957 1.0774 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2342 0.6685 2.0182 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8179 1.4650 -0.0327 O ... |
CHEMBL2104221::en1_A1:S;A9:S;A10:S;A13:R;A18:R;A19:S | CHEMBL2104221 | 1 | 1 | 14,655 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -2.6246 -2.1003 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4196 -1.2625 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8030 -0.6790 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8435 0.3422 -1.3521 C ... |
CHEMBL2104221::en4_A1:R;A9:S;A10:R;A13:R;A18:R;A19:S | CHEMBL2104221 | 4 | 1 | 14,656 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.5179 -2.0851 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8030 -0.9099 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5461 -0.8650 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0179 0.4514 1.4256 C ... |
CHEMBL2104239::en0_A1:R;A11:R;A12:S;A15:R;A17:R;A20:S | CHEMBL2104239 | 0 | 1 | 14,657 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.7364 -2.1820 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3905 -0.8712 0.5970 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9486 -0.3201 1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8705 0.4941 2.1199 C ... |
CHEMBL2104224::en4_A13:S;A16:R;A18:S;A21:R | CHEMBL2104224 | 4 | 1 | 14,658 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 8.0166 -1.1411 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6082 -1.3891 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0654 -1.9598 1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1422 -0.2409 -0.0926 O ... |
CHEMBL2104221::en3_A1:S;A9:R;A10:S;A13:R;A18:R;A19:S | CHEMBL2104221 | 3 | 1 | 14,659 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 1.4960 1.2847 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9044 -0.0128 -0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4338 0.2520 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0429 -0.6298 0.8771 C ... |
CHEMBL2104266::en0_A4:R;A5:R;A9:R;A20:R | CHEMBL2104266 | 0 | 3 | 14,660 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -4.7267 1.4448 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4546 0.5133 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5339 0.1355 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3182 1.8893 0.2437 S ... |
CHEMBL2104221::en2_A1:R;A9:R;A10:S;A13:R;A18:R;A19:S | CHEMBL2104221 | 2 | 1 | 14,663 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -1.8580 1.1251 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2046 -0.4996 -0.9381 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7018 -0.3730 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4085 0.1686 0.0534 C ... |
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