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 |
|---|---|---|---|---|---|
CHEMBL207197::en2_A5:S;A9:R | CHEMBL207197 | 2 | 15 | 12,976 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n -0.8395 -2.1123 -3.8890 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0654 -2.7283 -3.3380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6900 -1.5689 -2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7659 -2.2838 -1.5977 C ... |
CHEMBL2079611::en0_A2:S;A7:R;A9:R;A10:R | CHEMBL2079611 | 0 | 2 | 12,991 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.9545 2.6489 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6138 1.6825 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9791 0.4035 -0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1086 -0.4066 -1.0215 C ... |
CHEMBL207413::en2_A4:R;A7:R;A9:S;A14:S;A16:R;A23:S;A27:S;A29:R;A33:S | CHEMBL207413 | 2 | 1 | 12,993 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 5.6475 3.8513 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9039 2.4242 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9816 2.2610 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8471 1.9975 -0.4863 O ... |
CHEMBL2079587::en3_A1:R;A9:R;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL2079587 | 3 | 1 | 12,994 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n -2.5883 1.8654 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9826 0.2238 0.2068 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6834 -0.3093 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0265 -0.5339 0.9458 C ... |
CHEMBL2079611::en1_A2:R;A7:R;A9:R;A10:R | CHEMBL2079611 | 1 | 2 | 12,995 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.8131 0.4165 -2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2198 1.0477 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8357 0.7694 -0.6865 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1944 1.7049 0.3765 C ... |
CHEMBL207413::en1_A4:S;A7:S;A9:S;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL207413 | 1 | 1 | 12,997 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 6.3269 -1.8020 3.3454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0158 -1.6911 2.9736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0471 -1.9876 3.4033 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1542 -0.5863 2.0086 O ... |
CHEMBL2079611::en2_A2:S;A7:S;A9:R;A10:R | CHEMBL2079611 | 2 | 2 | 12,998 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.9132 2.2001 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1599 1.0972 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8238 0.6994 -0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0078 -0.0621 -1.7240 C ... |
CHEMBL2074765::en0_A20:R;A21:S;A23:S;A25:R;A37:S;A38:R | CHEMBL2074765 | 0 | 12 | 13,000 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n 10.9485 2.7863 1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8540 1.7289 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3951 0.4987 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1052 0.3192 0.2590 C ... |
CHEMBL207413::en0_A4:R;A7:S;A9:S;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL207413 | 0 | 1 | 13,012 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 6.6019 -1.1465 3.1905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7576 -0.3097 2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8838 1.0933 2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9321 -0.7173 1.9629 O ... |
CHEMBL2088033::en0_A4:R | CHEMBL2088033 | 0 | 3 | 13,013 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.9394 2.8503 -2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2770 1.3526 -2.4945 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7374 1.2168 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6740 1.9200 -0.3406 O ... |
CHEMBL2088033::en1_A4:S | CHEMBL2088033 | 1 | 3 | 13,016 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.4926 2.9516 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9936 1.4798 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3443 0.7577 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9393 0.9053 -2.1321 O ... |
CHEMBL207413::en3_A4:S;A7:R;A9:S;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL207413 | 3 | 1 | 13,019 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 8.0644 1.6048 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0642 0.5209 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2712 -0.1731 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9887 1.0706 0.6779 O ... |
CHEMBL207413::en4_A4:R;A7:S;A9:R;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL207413 | 4 | 1 | 13,020 | [
"\n RDKit 3D\n\n 85 89 0 0 0 0 0 0 0 0999 V2000\n 6.0771 1.0894 -3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1477 -0.3237 -2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1220 -0.8278 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0608 -0.3038 -1.5346 O ... |
CHEMBL2079587::en0_A1:S;A9:S;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL2079587 | 0 | 1 | 13,021 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 2.0211 1.7801 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7470 0.2803 0.2506 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2338 0.6089 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8025 0.4888 1.8073 C ... |
CHEMBL2079587::en2_A1:S;A9:R;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL2079587 | 2 | 1 | 13,022 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 2.1228 -0.1394 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8873 -0.1876 -0.7274 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5605 1.3539 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8617 1.1021 0.5889 C ... |
CHEMBL2079587::en1_A1:R;A9:S;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL2079587 | 1 | 1 | 13,023 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 1.6829 0.4790 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5702 -0.2689 1.2641 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7695 0.5129 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0768 -0.3502 0.5507 C ... |
CHEMBL2095212::en0_A16:R | CHEMBL2095212 | 0 | 3 | 13,024 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 9.5341 2.4179 1.3133 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8135 1.5234 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0097 0.8334 0.9383 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4802 0.2090 -0.1343 C ... |
CHEMBL2079587::en4_A1:S;A9:S;A12:S;A13:S;A16:R;A18:R;A21:S | CHEMBL2079587 | 4 | 1 | 13,027 | [
"\n RDKit 3D\n\n 56 60 0 0 0 0 0 0 0 0999 V2000\n 2.0209 1.2860 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7624 0.0744 0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3908 0.7952 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9607 0.6998 1.3158 C ... |
CHEMBL2095212::en1_A16:S | CHEMBL2095212 | 1 | 5 | 13,028 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 10.3555 0.5406 1.1097 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3500 -0.3135 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4275 0.4457 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5913 -0.5142 -0.3435 C ... |
CHEMBL2074765::en3_A20:S;A21:R;A23:S;A25:R;A37:S;A38:R | CHEMBL2074765 | 3 | 12 | 13,033 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n 8.0363 3.9219 -3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9597 3.0753 -1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3846 1.9707 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3095 1.2782 -0.2810 C ... |
CHEMBL2013174::en1_A2:R;A4:R;A8:R;A10:S;A45:R;A50:R;A52:S;A54:R | CHEMBL2013174 | 1 | 11 | 13,045 | [
"\n RDKit 3D\n\n123130 0 0 0 0 0 0 0 0999 V2000\n -5.8249 6.1397 -4.3745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8775 4.7968 -4.7966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4329 5.1467 -4.2988 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3267 5.9199 -5.0203 C ... |
CHEMBL2013174::en0_A2:R;A4:R;A8:S;A10:S;A45:R;A50:R;A52:S;A54:R | CHEMBL2013174 | 0 | 10 | 13,056 | [
"\n RDKit 3D\n\n123130 0 0 0 0 0 0 0 0999 V2000\n -0.6151 4.9250 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8137 4.0145 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6714 2.7314 1.6961 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7488 1.8038 1.0246 C ... |
CHEMBL2063090::en1_A2:R;A4:R;A8:S;A10:R;A15:S;A24:R;A26:S | CHEMBL2063090 | 1 | 5 | 13,066 | [
"\n RDKit 3D\n\n104110 0 0 0 0 0 0 0 0999 V2000\n 4.2086 4.7216 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7432 3.5039 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5256 2.7738 0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9218 1.8882 1.6770 C ... |
CHEMBL2096895::en2_A14:S;A19:S | CHEMBL2096895 | 2 | 4 | 13,071 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -8.6334 -0.1479 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3467 0.2599 -0.1323 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.2405 1.7115 -0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9780 2.2738 -0.7075 C ... |
CHEMBL2096895::en3_A14:R;A19:S | CHEMBL2096895 | 3 | 6 | 13,075 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -7.2072 1.0496 2.3795 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6099 0.9704 1.2445 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.2921 1.8131 0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6978 1.9215 -0.9121 C ... |
CHEMBL2096895::en1_A14:R;A19:R | CHEMBL2096895 | 1 | 9 | 13,081 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.2693 2.2624 -2.1720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3193 1.2486 -1.8242 C 0 0 0 0 0 3 0 0 0 0 0 0\n 3.3067 1.4796 -2.6705 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3771 0.6234 -2.4572 C ... |
CHEMBL2093999::en0_A1:R;A11:S;A15:R;A16:S;A19:S;A25:R | CHEMBL2093999 | 0 | 1 | 13,090 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -0.1919 -1.2724 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0695 -0.5479 0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1490 -0.9042 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6464 -1.0070 0.1028 C ... |
CHEMBL2093999::en1_A1:S;A11:S;A15:R;A16:S;A19:S;A25:R | CHEMBL2093999 | 1 | 1 | 13,091 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.5421 1.2838 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1469 0.0328 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8378 0.5197 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4456 0.4703 -0.9428 C ... |
CHEMBL2093999::en3_A1:S;A11:R;A15:R;A16:S;A19:S;A25:R | CHEMBL2093999 | 3 | 1 | 13,092 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.8772 -1.1139 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2373 0.0408 0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9437 1.2103 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5366 1.2797 0.8929 C ... |
CHEMBL2093999::en4_A1:R;A11:S;A15:S;A16:S;A19:S;A25:R | CHEMBL2093999 | 4 | 1 | 13,093 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -0.2867 1.7660 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0854 0.1426 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1770 0.4015 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6450 0.8173 0.6278 C ... |
CHEMBL2096895::en0_A14:S;A19:R | CHEMBL2096895 | 0 | 6 | 13,094 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -8.1253 -1.0999 -1.7832 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9432 -1.2725 -0.9014 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.7778 -1.9969 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6265 -2.0164 0.8140 C ... |
CHEMBL2074765::en4_A20:R;A21:S;A23:R;A25:R;A37:S;A38:R | CHEMBL2074765 | 4 | 7 | 13,100 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n 12.1472 -1.1954 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4399 -1.2270 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8735 0.2918 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6122 0.0755 -1.7513 C ... |
CHEMBL2059028::en1_A11:S | CHEMBL2059028 | 1 | 15 | 13,107 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n 7.2752 2.0939 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5109 1.1108 0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4154 0.9842 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2230 1.2975 0.3118 C ... |
CHEMBL2017179::en0_A8:R;A36:S;A39:S | CHEMBL2017179 | 0 | 8 | 13,122 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -2.1975 -4.6693 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0468 -4.0002 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2992 -3.8906 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3765 -3.1394 0.1157 C ... |
CHEMBL2093999::en2_A1:R;A11:R;A15:R;A16:S;A19:S;A25:R | CHEMBL2093999 | 2 | 1 | 13,130 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.0833 -1.7186 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0029 -1.1625 -0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8907 0.3328 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4841 0.0326 -1.0177 C ... |
CHEMBL2087337::en1_A10:R;A12:S;A15:R;A19:S | CHEMBL2087337 | 1 | 3 | 13,131 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -4.2918 3.0899 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5828 2.5157 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6189 3.3686 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5330 1.2334 0.4983 N ... |
CHEMBL2096637::en1_A8:S;A21:R;A31:S;A35:R;A37:S | CHEMBL2096637 | 1 | 5 | 13,134 | [
"\n RDKit 3D\n\n107109 0 0 0 0 0 0 0 0999 V2000\n 6.8652 -0.7914 2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1895 -1.6959 2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7083 -1.4654 2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5153 -0.9900 -0.3767 C ... |
CHEMBL2087337::en0_A10:S;A12:S;A15:R;A19:S | CHEMBL2087337 | 0 | 5 | 13,139 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.6947 -1.8536 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1228 -0.7107 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0654 0.5056 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5373 0.0576 0.1313 N ... |
CHEMBL2103761::en0_A14:R;A26:R | CHEMBL2103761 | 0 | 4 | 13,144 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -6.5430 0.9151 -2.8002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3138 0.1811 -2.0534 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4669 -0.7729 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4769 -1.3364 -1.3462 O ... |
CHEMBL2103761::en1_A14:S;A26:R | CHEMBL2103761 | 1 | 3 | 13,148 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -5.0063 -4.3657 -1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7735 -3.6034 -0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5668 -2.7152 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5923 -3.0225 -0.9892 O ... |
CHEMBL2103764::en0_A7:R;A19:R | CHEMBL2103764 | 0 | 2 | 13,151 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.0850 0.4398 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1421 0.0597 0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0024 0.8116 1.0865 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0412 0.7034 0.3570 C ... |
CHEMBL2095208::en2_A12:R;A24:S;A27:R | CHEMBL2095208 | 2 | 20 | 13,153 | [
"\n RDKit 3D\n\n107111 0 0 0 0 0 0 0 0999 V2000\n 5.9217 5.9188 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9796 5.9411 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3419 6.7279 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7978 4.8443 0.2168 C ... |
CHEMBL2103761::en2_A14:R;A26:S | CHEMBL2103761 | 2 | 3 | 13,173 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -7.9210 -0.1015 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6312 -1.0532 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4711 -0.1194 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4142 1.0330 0.4929 O ... |
CHEMBL2103764::en1_A7:S;A19:R | CHEMBL2103764 | 1 | 3 | 13,176 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 5.7675 -3.2793 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1527 -2.2443 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8353 -2.2550 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0938 -1.3262 0.2641 C ... |
CHEMBL2103764::en2_A7:R;A19:S | CHEMBL2103764 | 2 | 2 | 13,179 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 3.7075 -1.2495 -2.8142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0123 -1.1981 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8637 -0.6045 -0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9485 -0.4494 0.5348 C ... |
CHEMBL2103761::en3_A14:S;A26:S | CHEMBL2103761 | 3 | 3 | 13,181 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -7.9084 -0.4782 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6192 0.0612 -1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4769 -0.3287 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4508 -1.4215 -0.4275 O ... |
CHEMBL2103764::en3_A7:S;A19:S | CHEMBL2103764 | 3 | 2 | 13,184 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -2.8369 2.8759 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3440 1.3983 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3577 0.6467 -0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6206 -0.6246 -0.1216 C ... |
CHEMBL2087337::en2_A10:R;A12:S;A15:R;A19:R | CHEMBL2087337 | 2 | 3 | 13,186 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -4.5089 0.6816 -2.6531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4500 -0.0685 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6533 -1.3487 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9691 0.4047 -0.1745 N ... |
CHEMBL207197::en3_A5:R;A9:R | CHEMBL207197 | 3 | 20 | 13,189 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n 1.7600 -1.3624 1.6588 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8636 -1.5437 2.8367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5106 -1.0569 2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0348 -2.3354 1.6321 C ... |
CHEMBL2103764::en4_A7:R;A19:R | CHEMBL2103764 | 4 | 3 | 13,209 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 3.7939 -1.6019 4.8695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8340 -1.2723 4.1848 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2218 -1.0019 2.8655 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4334 -0.6614 2.0070 C ... |
CHEMBL2103767::en0_A1:R;A13:R | CHEMBL2103767 | 0 | 3 | 13,212 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 1.1835 0.0795 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8183 0.6421 0.4362 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8016 2.0243 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9331 1.6464 -0.9578 C ... |
CHEMBL2103767::en1_A1:S;A13:R | CHEMBL2103767 | 1 | 3 | 13,215 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -0.1172 -2.5217 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3750 -1.7651 -0.4046 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8954 -1.2080 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4472 -0.3920 0.6723 C ... |
CHEMBL207197::en0_A5:S;A9:S | CHEMBL207197 | 0 | 19 | 13,218 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n -5.2205 -5.2465 -1.1242 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9287 -5.1244 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8853 -3.4165 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6145 -3.0766 0.9346 C ... |
CHEMBL2103767::en3_A1:S;A13:S | CHEMBL2103767 | 3 | 4 | 13,237 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 0.5684 -3.1602 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1922 -1.9311 0.7911 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4006 -0.7305 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2301 -0.5799 -0.4915 C ... |
CHEMBL2103751::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL2103751 | 0 | 9 | 13,241 | [
"\n RDKit 3D\n\n 89 93 0 0 0 0 0 0 0 0999 V2000\n -7.7077 -2.0888 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3722 -0.7691 1.0860 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.6091 -0.0947 2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3411 0.8653 2.8131 C ... |
CHEMBL2103767::en2_A1:R;A13:S | CHEMBL2103767 | 2 | 4 | 13,250 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -2.1253 -3.0968 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1987 -2.3117 0.4374 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5704 -2.1188 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8106 -1.4346 -1.3308 C ... |
CHEMBL2103760::en0_A2:R;A5:S;A17:R;A19:R;A23:S;A28:S;A29:S;A31:S | CHEMBL2103760 | 0 | 2 | 13,254 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -0.5030 3.9957 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4940 2.7642 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5736 1.7953 -0.3141 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4939 2.3187 1.1043 C ... |
CHEMBL2103760::en1_A2:S;A5:S;A17:R;A19:R;A23:S;A28:S;A29:S;A31:S | CHEMBL2103760 | 1 | 3 | 13,256 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -1.0892 -3.1974 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6070 -3.2290 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1300 -1.6322 0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0154 -1.9939 1.6322 C ... |
CHEMBL2103774::en2_A2:R;A6:S;A7:R;A8:R;A18:R;A21:S | CHEMBL2103774 | 2 | 1 | 13,259 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.7247 -0.0035 2.8635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0074 -0.1337 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3380 0.1064 0.3547 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6934 -0.5027 0.1155 O ... |
CHEMBL2103751::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL2103751 | 2 | 9 | 13,260 | [
"\n RDKit 3D\n\n 89 93 0 0 0 0 0 0 0 0999 V2000\n -5.8300 1.8808 2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4165 0.6575 1.2825 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.4744 1.6156 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6860 1.2922 0.6416 C ... |
CHEMBL2103751::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL2103751 | 1 | 11 | 13,269 | [
"\n RDKit 3D\n\n 89 93 0 0 0 0 0 0 0 0999 V2000\n -8.5994 1.7168 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4734 0.4822 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.2089 1.0344 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6733 0.3205 2.8552 C ... |
CHEMBL2103751::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A17:R;A20:R | CHEMBL2103751 | 4 | 8 | 13,280 | [
"\n RDKit 3D\n\n 89 93 0 0 0 0 0 0 0 0999 V2000\n -7.8408 2.2965 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1537 0.6753 -0.2292 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.6391 0.2985 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4033 -0.7621 -1.5750 C ... |
CHEMBL2103775::en1_A5:S;A13:R;A17:R | CHEMBL2103775 | 1 | 4 | 13,288 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 6.4244 -0.4499 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6722 -1.8716 2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9259 -2.5182 3.2084 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3644 -1.9193 1.3493 S ... |
CHEMBL2103760::en2_A2:R;A5:R;A17:R;A19:R;A23:S;A28:S;A29:S;A31:S | CHEMBL2103760 | 2 | 3 | 13,292 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -1.7672 -3.7197 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8189 -2.6622 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5388 -1.6264 0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3968 -2.5522 0.0200 C ... |
CHEMBL2103778::en0_A7:S | CHEMBL2103778 | 0 | 2 | 13,295 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 4.6336 -0.4057 1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8709 -0.6905 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8240 -1.1379 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6888 -0.9855 -1.3363 C ... |
CHEMBL2095208::en4_A12:R;A24:R;A27:S | CHEMBL2095208 | 4 | 20 | 13,297 | [
"\n RDKit 3D\n\n107111 0 0 0 0 0 0 0 0999 V2000\n 6.1257 2.2942 4.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7812 2.5243 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3338 2.8854 3.0085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5462 1.7213 1.8659 C ... |
CHEMBL2103778::en1_A7:R | CHEMBL2103778 | 1 | 2 | 13,317 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n -5.4987 0.9897 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0859 -0.5140 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8686 -1.0042 0.8719 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1102 -2.1711 1.2109 C ... |
CHEMBL2103790::en1_A10:R;A15:R | CHEMBL2103790 | 1 | 2 | 13,319 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -4.8262 -1.1015 -4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1640 -0.3737 -3.0374 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0825 -0.6194 -2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5418 -1.7768 -2.5042 O ... |
CHEMBL2095208::en1_A12:S;A24:R;A27:R | CHEMBL2095208 | 1 | 20 | 13,321 | [
"\n RDKit 3D\n\n107111 0 0 0 0 0 0 0 0999 V2000\n 8.7868 5.0874 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2893 3.4215 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3401 3.0524 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4782 2.8107 -0.2876 C ... |
CHEMBL2095208::en0_A12:R;A24:R;A27:R | CHEMBL2095208 | 0 | 20 | 13,341 | [
"\n RDKit 3D\n\n107111 0 0 0 0 0 0 0 0999 V2000\n 10.0454 -0.4947 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0256 -1.5600 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7607 -2.6840 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7076 -1.5892 -0.0119 C ... |
CHEMBL2103760::en4_A2:R;A5:S;A17:S;A19:R;A23:S;A28:S;A29:S;A31:S | CHEMBL2103760 | 4 | 3 | 13,361 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -2.3711 3.9312 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5883 2.3766 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9309 1.9893 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1375 3.0801 0.6377 C ... |
CHEMBL2103751::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL2103751 | 3 | 12 | 13,364 | [
"\n RDKit 3D\n\n 89 93 0 0 0 0 0 0 0 0999 V2000\n -8.0196 -0.3865 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0058 0.3167 -0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.4461 1.9292 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9362 2.6771 0.0148 C ... |
CHEMBL2103774::en4_A2:R;A6:R;A7:S;A8:R;A18:R;A21:S | CHEMBL2103774 | 4 | 1 | 13,376 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.1757 2.2240 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4049 1.0805 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6394 0.1133 -0.2926 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2710 -0.5852 -1.3290 O ... |
CHEMBL2103774::en0_A2:R;A6:R;A7:R;A8:R;A18:R;A21:S | CHEMBL2103774 | 0 | 1 | 13,377 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.9668 3.1707 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9903 1.8324 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2354 0.7076 0.0771 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5485 0.5148 -0.0785 O ... |
CHEMBL2103774::en1_A2:S;A6:R;A7:R;A8:R;A18:R;A21:S | CHEMBL2103774 | 1 | 1 | 13,378 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.4548 0.3274 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5255 -0.1814 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5752 -0.4357 0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0936 -0.3661 1.4238 O ... |
CHEMBL2103790::en0_A10:S;A15:R | CHEMBL2103790 | 0 | 2 | 13,379 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -1.8166 4.3521 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4453 2.9976 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6854 2.0821 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4191 1.9887 0.0903 O ... |
CHEMBL2103775::en0_A5:R;A13:R;A17:R | CHEMBL2103775 | 0 | 4 | 13,381 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -7.3250 2.8847 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4202 1.4461 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7988 0.5633 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5656 1.9430 -0.5061 S ... |
CHEMBL2103760::en3_A2:S;A5:R;A17:R;A19:R;A23:S;A28:S;A29:S;A31:S | CHEMBL2103760 | 3 | 4 | 13,385 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 0.1057 -4.0482 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0152 -2.7875 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2258 -1.4943 -0.5160 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6913 -1.7039 0.1278 C ... |
CHEMBL2095208::en3_A12:S;A24:S;A27:R | CHEMBL2095208 | 3 | 20 | 13,389 | [
"\n RDKit 3D\n\n107111 0 0 0 0 0 0 0 0999 V2000\n 8.7195 3.7166 -3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5521 4.2665 -2.7865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9479 5.6940 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7803 3.5418 -2.0082 C ... |
CHEMBL2103790::en2_A10:S;A15:S | CHEMBL2103790 | 2 | 2 | 13,409 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -4.6984 3.2959 2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2557 2.3221 1.1971 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0956 1.8233 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3446 1.7661 2.3394 O ... |
CHEMBL2103790::en3_A10:R;A15:S | CHEMBL2103790 | 3 | 2 | 13,411 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -1.4695 -3.3391 -3.2528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0829 -2.3828 -2.7106 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3457 -1.3071 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0719 -1.4583 -1.7472 O ... |
CHEMBL2103812::en1_A1:S;A7:R | CHEMBL2103812 | 1 | 4 | 13,413 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -5.9816 -0.3624 -0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3791 0.5233 -0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.7810 0.8206 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0732 -0.3746 0.7864 C ... |
CHEMBL2103775::en3_A5:S;A13:S;A17:R | CHEMBL2103775 | 3 | 6 | 13,417 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 4.5222 2.2527 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4062 2.7164 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3195 3.3569 1.5104 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8474 3.1029 1.3937 S ... |
CHEMBL2103812::en0_A1:R;A7:R | CHEMBL2103812 | 0 | 5 | 13,423 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 6.6886 0.6180 -0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5951 0.2016 0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.2989 0.5144 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1848 0.0268 0.5384 C ... |
CHEMBL2103775::en4_A5:R;A13:R;A17:S | CHEMBL2103775 | 4 | 6 | 13,428 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 3.9845 -1.8303 2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6475 -2.1941 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7700 -2.2249 2.9006 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3328 -1.8843 0.4273 S ... |
CHEMBL2103812::en3_A1:S;A7:S | CHEMBL2103812 | 3 | 3 | 13,434 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n -6.7665 -0.1180 2.0815 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7356 -0.2229 1.0885 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2512 0.1325 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2177 0.3405 0.3049 C ... |
CHEMBL2103822::en3_A6:S;A8:R | CHEMBL2103822 | 3 | 2 | 13,437 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.4202 0.8485 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2149 0.8081 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2966 -0.1329 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6107 -1.1039 0.8795 O ... |
CHEMBL2103774::en3_A2:S;A6:S;A7:R;A8:R;A18:R;A21:S | CHEMBL2103774 | 3 | 1 | 13,439 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.5033 0.3206 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5911 -0.2273 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4507 -0.5647 0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4266 -1.9865 -0.1982 O ... |
CHEMBL2103812::en2_A1:R;A7:S | CHEMBL2103812 | 2 | 3 | 13,440 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 5.8105 -0.3692 1.2265 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5700 -0.0136 0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3065 -0.4136 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1085 0.0026 0.0764 C ... |
CHEMBL2103821::en0_A8:S;A10:S;A12:S | CHEMBL2103821 | 0 | 1 | 13,443 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.9404 -1.6427 -2.3292 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3450 -1.3702 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6314 -1.1600 -0.6609 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0145 -0.6377 0.4594 C ... |
CHEMBL2103821::en1_A8:R;A10:S;A12:S | CHEMBL2103821 | 1 | 1 | 13,444 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.2189 0.3663 -3.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9293 0.1317 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3033 0.2043 -1.7950 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0013 0.1183 -0.6626 C ... |
CHEMBL2103821::en2_A8:S;A10:R;A12:S | CHEMBL2103821 | 2 | 1 | 13,445 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 2.2372 -0.1768 -2.1262 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4410 -0.2598 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6197 0.2556 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7641 0.3173 1.1004 C ... |
CHEMBL2103827::en2_A1:S;A5:S | CHEMBL2103827 | 2 | 1 | 13,446 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n 2.9545 -1.1585 -1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9486 -0.5292 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4480 0.9017 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6426 1.3286 0.0252 O ... |
CHEMBL2103822::en0_A6:R;A8:S | CHEMBL2103822 | 0 | 3 | 13,447 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.0004 -0.3998 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4375 0.7368 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0371 0.6954 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8156 0.5940 2.5331 O ... |
CHEMBL2103821::en3_A8:R;A10:R;A12:S | CHEMBL2103821 | 3 | 1 | 13,450 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.7952 -0.5435 -2.5834 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3022 -0.6001 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5979 -0.6453 -0.9621 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0658 -0.5231 0.2584 C ... |
CHEMBL2103822::en2_A6:R;A8:R | CHEMBL2103822 | 2 | 1 | 13,451 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.5857 -0.0284 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6278 0.8824 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4829 0.7299 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6398 -0.1179 -0.9361 O ... |
CHEMBL2103775::en2_A5:R;A13:S;A17:R | CHEMBL2103775 | 2 | 5 | 13,452 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 6.7115 0.8226 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0673 1.5520 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6511 2.5376 -0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4058 1.7163 -0.2972 S ... |
CHEMBL2103822::en1_A6:S;A8:S | CHEMBL2103822 | 1 | 3 | 13,457 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.6822 -0.0284 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6252 -1.2032 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6208 -0.8895 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8755 -0.2979 -1.4287 O ... |
CHEMBL2103821::en4_A8:S;A10:S;A12:R | CHEMBL2103821 | 4 | 1 | 13,460 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.7942 -2.6577 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2934 -1.8084 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6298 -1.2544 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0915 -0.1409 0.4466 C ... |
CHEMBL2103824::en0_A9:R | CHEMBL2103824 | 0 | 4 | 13,461 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 2.8338 2.7783 3.2239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4401 1.1600 3.3336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1068 0.8869 4.2333 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2636 0.6583 2.1852 N ... |
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