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CHEMBL1009::en0_A1:R
CHEMBL1009
0
1
0
[ "\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -3.6524 -0.7408 0.5985 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1969 -0.9312 0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2773 0.0721 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2369 0.0727 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0540 -1.0147 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3004 -1.0499 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7956 0.1972 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1365 0.0088 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1883 1.1873 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5812 2.4404 -1.0065 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7240 1.2333 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0123 -0.0096 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1487 -0.2951 -2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0491 0.8955 -1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3925 -0.9217 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1561 0.0911 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6779 -1.8306 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5766 1.1502 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1097 -0.4712 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5135 -2.0385 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9806 -1.9442 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6892 0.8077 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0186 3.1086 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0757 2.0683 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0002 1.3330 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 4 3 1 0\n 5 4 2 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 7 1 0\n 9 11 2 0\n 10 9 1 0\n 11 4 1 0\n 12 2 1 0\n 13 12 2 0\n 14 12 1 0\n 1 15 1 0\n 1 16 1 0\n 2 17 1 6\n 3 18 1 0\n 3 19 1 0\n 5 20 1 0\n 6 21 1 0\n 8 22 1 0\n 10 23 1 0\n 11 24 1 0\n 14 25 1 0\nM END\n" ]
CHEMBL1009::en1_A1:S
CHEMBL1009
1
2
1
[ "\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.9324 -1.0539 -1.8956 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3247 -0.8740 -0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4576 -1.2687 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0077 -0.7320 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3240 0.4421 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4937 0.8676 1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4980 0.5438 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7514 0.8745 0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3892 -0.7333 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2740 -1.1284 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9764 -1.2068 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1024 0.8788 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3373 1.5414 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0177 1.3489 0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8623 -1.8686 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6993 -1.5393 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1386 -1.1699 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8906 -1.0094 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1667 -2.3753 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6134 0.7432 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7756 1.7775 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6267 0.5166 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1906 -0.8813 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7406 -2.1257 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9838 2.2356 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 1 0\n 2 3 1 0\n 4 3 1 0\n 4 5 2 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 11 2 0\n 9 7 1 0\n 10 9 1 0\n 11 4 1 0\n 12 14 1 0\n 13 12 2 0\n 1 15 1 0\n 1 16 1 0\n 2 17 1 1\n 3 18 1 0\n 3 19 1 0\n 5 20 1 0\n 6 21 1 0\n 8 22 1 0\n 10 23 1 0\n 11 24 1 0\n 14 25 1 0\nM END\n", "\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.5983 -1.0892 -1.8637 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3322 -0.7299 -0.6371 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2490 -1.0469 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0957 -0.7169 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5127 0.7100 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8702 1.0060 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7206 0.0510 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0219 0.5535 -0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1861 -1.0388 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0451 -2.1248 -1.0089 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0641 -1.4423 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3705 0.9143 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8596 1.6123 -1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1249 1.3437 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9116 -1.6049 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5808 -1.4569 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2129 -1.2400 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7847 -0.6795 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3663 -2.2891 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2036 1.1859 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0804 2.0263 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7200 -0.1076 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1139 -1.7147 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6977 -2.6728 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0949 2.3119 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 1 0\n 2 3 1 0\n 4 3 1 0\n 4 5 2 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 11 2 0\n 9 7 1 0\n 10 9 1 0\n 11 4 1 0\n 12 14 1 0\n 13 12 2 0\n 1 15 1 0\n 1 16 1 0\n 2 17 1 1\n 3 18 1 0\n 3 19 1 0\n 5 20 1 0\n 6 21 1 0\n 8 22 1 0\n 10 23 1 0\n 11 24 1 0\n 14 25 1 0\nM END\n" ]
CHEMBL1059::en0_A4:S
CHEMBL1059
0
2
3
[ "\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -2.7264 -1.2767 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1325 -0.0441 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3938 1.0067 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5426 0.1787 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4981 -0.4592 -0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5474 -1.1605 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4635 -1.7447 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0378 0.3376 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1318 1.4063 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7510 2.4318 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2479 1.3504 -0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7000 -1.6791 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4519 -1.2378 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8757 -1.8165 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5095 0.4284 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8743 1.9798 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3077 1.0134 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0949 0.5582 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1324 1.2346 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6243 -0.4459 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0827 -1.2848 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2434 -0.4852 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2240 -1.9234 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2056 -2.3326 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0163 -2.5680 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2505 1.0622 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6958 -0.0527 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0260 2.0069 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 3 2 1 0\n 5 6 1 0\n 5 4 1 0\n 7 6 1 0\n 8 9 1 0\n 8 5 1 0\n 9 10 2 0\n 11 9 1 0\n 1 12 1 0\n 1 13 1 0\n 1 14 1 0\n 2 15 1 0\n 3 16 1 0\n 3 17 1 0\n 3 18 1 0\n 4 19 1 0\n 4 20 1 0\n 5 21 1 6\n 6 22 1 0\n 6 23 1 0\n 7 24 1 0\n 7 25 1 0\n 8 26 1 0\n 8 27 1 0\n 11 28 1 0\nM END\n", "\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -2.6236 -1.1267 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0619 0.2600 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4124 0.9416 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4637 0.2384 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3681 -0.5298 -0.3388 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7640 -0.7161 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5235 -1.4719 -0.8057 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8061 0.7011 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1606 2.0389 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5858 2.8079 -0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2663 2.5400 -1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7004 -1.6545 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4079 -1.3252 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8142 -1.8053 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6857 0.5076 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7204 1.9328 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5859 1.0260 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2162 0.5757 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2888 1.1055 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3063 -0.6222 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2587 -1.1136 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3416 0.1940 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4465 -1.4852 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3776 -1.7925 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9375 -2.0480 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1184 0.8713 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5844 0.2122 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8231 3.1772 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 3 2 1 0\n 5 6 1 0\n 5 4 1 0\n 7 6 1 0\n 8 9 1 0\n 8 5 1 0\n 9 10 2 0\n 11 9 1 0\n 1 12 1 0\n 1 13 1 0\n 1 14 1 0\n 2 15 1 0\n 3 16 1 0\n 3 17 1 0\n 3 18 1 0\n 4 19 1 0\n 4 20 1 0\n 5 21 1 6\n 6 22 1 0\n 6 23 1 0\n 7 24 1 0\n 7 25 1 0\n 8 26 1 0\n 8 27 1 0\n 11 28 1 0\nM END\n" ]
CHEMBL100259::en3_A5:S;A7:S;A10:R;A12:S
CHEMBL100259
3
1
5
[ "\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.2772 -0.7970 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0881 -0.5600 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6635 1.0494 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3034 1.3409 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3002 0.4852 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0068 0.8343 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6919 0.6739 0.8439 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0028 -0.0658 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2735 -1.5026 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4418 -1.9305 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2458 0.2754 -0.8106 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9348 1.5427 -1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8656 0.3227 -1.4740 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6987 1.1612 -2.4878 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5320 -1.1025 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9824 -1.7874 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8185 -1.2985 0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3357 1.8865 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9143 2.4209 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1331 1.8989 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8522 0.5417 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0889 -1.6568 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4444 -2.0714 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8516 -2.1925 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8923 -0.5324 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9487 2.0697 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4040 -0.5586 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8265 2.1314 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1019 -2.1440 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 3 2 1 0\n 4 3 2 0\n 5 15 1 0\n 5 4 1 0\n 6 5 1 0\n 6 7 1 0\n 8 7 1 0\n 8 9 1 0\n 10 9 1 0\n 11 8 1 0\n 12 11 1 0\n 13 11 1 0\n 13 6 1 0\n 14 13 1 0\n 15 17 1 0\n 16 15 2 0\n 17 2 1 0\n 3 18 1 0\n 4 19 1 0\n 6 20 1 6\n 8 21 1 1\n 9 22 1 0\n 9 23 1 0\n 10 24 1 0\n 11 25 1 6\n 12 26 1 0\n 13 27 1 6\n 14 28 1 0\n 17 29 1 0\nM END\n" ]
CHEMBL1002::en0_A6:R
CHEMBL1002
0
1
6
[ "\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.8905 1.1160 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4384 -0.1195 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8157 -1.1496 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5965 -0.3436 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4362 0.7634 0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1509 1.0067 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1284 0.1017 0.9010 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1351 -0.2011 2.4616 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4652 0.1921 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8712 1.5971 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1042 1.7419 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9821 0.7130 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3167 0.8461 -0.7458 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4290 -0.6035 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5191 -2.0052 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8591 -1.8787 -1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2866 -0.8888 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0227 2.1113 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6890 1.3165 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6225 0.6501 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3946 -1.9060 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3973 -1.7846 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8154 -0.9621 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4723 -0.3170 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4251 0.3273 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9244 -1.2618 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9586 1.7020 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0163 1.2727 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8231 2.0654 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4025 -0.9401 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0518 0.1199 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2062 2.2929 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4619 2.7102 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6489 -0.0653 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2212 -1.8406 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8105 -2.6704 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1501 -2.1029 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6605 -1.9083 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 5 1 0\n 3 2 1 0\n 6 5 1 0\n 6 7 1 0\n 7 8 1 0\n 9 7 1 0\n 10 9 2 0\n 11 10 1 0\n 12 11 2 0\n 12 14 1 0\n 13 12 1 0\n 14 17 2 0\n 15 14 1 0\n 16 15 1 0\n 17 9 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 3 22 1 0\n 3 23 1 0\n 4 24 1 0\n 4 25 1 0\n 4 26 1 0\n 5 27 1 0\n 6 28 1 0\n 6 29 1 0\n 7 30 1 6\n 8 31 1 0\n 10 32 1 0\n 11 33 1 0\n 13 34 1 0\n 15 35 1 0\n 15 36 1 0\n 16 37 1 0\n 17 38 1 0\nM END\n" ]
CHEMBL10188::en0_A2:S
CHEMBL10188
0
2
7
[ "\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.7616 -1.9728 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7304 -2.2253 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0189 -0.8103 -0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5125 -0.8531 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5745 -0.7202 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9614 -0.7720 -1.9440 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7440 -0.5998 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6358 -0.0586 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4478 0.4979 -2.4321 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0275 0.4168 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9159 1.2261 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0214 1.3353 -2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0034 2.1048 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7642 2.8650 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8593 2.5861 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6343 1.9778 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4537 -0.1541 0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5899 -0.8533 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2327 -1.4204 2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2850 -2.4231 3.0202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1765 -2.8359 2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7385 -2.4508 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3673 -1.4073 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6553 0.4206 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7450 0.8449 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4532 2.1271 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9808 2.9154 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7753 2.4842 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1185 1.3390 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3435 -2.6673 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6248 -2.1871 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7791 -1.0865 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1661 -2.9917 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9048 -2.0877 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0847 -1.0122 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2331 -0.8165 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5847 0.3279 -2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1723 0.5936 -3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9493 2.1982 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5758 3.5311 -3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4364 3.4169 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8182 2.0413 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0224 -1.0739 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6793 -2.8124 3.9248 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4189 -3.6121 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3452 -2.8116 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1128 0.3209 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3439 2.1994 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5672 3.5846 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5982 3.0988 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2375 0.9955 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 4 1 0\n 3 24 1 0\n 3 2 1 0\n 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 23 2 0\n 8 10 2 0\n 8 7 1 0\n 9 8 1 0\n 10 17 1 0\n 11 16 1 0\n 11 10 1 0\n 12 11 2 0\n 13 12 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 21 20 1 0\n 22 21 2 0\n 23 18 1 0\n 23 22 1 0\n 24 29 2 0\n 25 26 2 0\n 25 24 1 0\n 26 27 1 0\n 27 28 2 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 33 1 0\n 2 34 1 0\n 3 35 1 6\n 4 36 1 0\n 9 37 1 0\n 12 38 1 0\n 13 39 1 0\n 14 40 1 0\n 15 41 1 0\n 16 42 1 0\n 19 43 1 0\n 20 44 1 0\n 21 45 1 0\n 22 46 1 0\n 25 47 1 0\n 26 48 1 0\n 27 49 1 0\n 28 50 1 0\n 29 51 1 0\nM END\n", "\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.4388 -1.9402 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6466 -2.1310 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9130 -0.7891 -0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5111 -0.7577 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4467 -0.9435 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8420 -1.3984 -1.9941 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8399 -0.7265 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7045 -0.3325 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3912 -0.1108 -2.5812 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0130 0.1805 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9251 0.7972 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4053 0.3577 -3.0351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1606 0.9964 -3.9136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1248 1.9105 -3.2327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0152 2.2270 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0264 1.7235 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5038 0.1653 0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5128 -0.4453 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9143 -0.6617 2.7514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2597 -1.4582 3.8205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0245 -1.9361 3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5771 -1.8381 1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3116 -0.9738 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6429 0.5300 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6331 0.9108 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5241 1.8934 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0719 2.7915 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9491 2.3613 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2978 1.3212 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2436 -2.7132 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5026 -2.2468 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7593 -0.8872 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0214 -2.9764 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8152 -1.8792 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1049 -0.9305 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2280 -0.5497 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5558 -0.3778 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5335 -0.4158 -3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0771 0.5804 -5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8105 2.4640 -3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5049 2.8403 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7406 1.9156 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8843 -0.2038 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5528 -1.3442 4.6011 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3030 -2.3950 3.9631 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4115 -2.3406 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1199 0.2039 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2223 2.1723 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6421 3.8175 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7027 3.0481 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2489 1.1109 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 4 1 0\n 3 24 1 0\n 3 2 1 0\n 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 23 2 0\n 8 10 2 0\n 8 7 1 0\n 9 8 1 0\n 10 17 1 0\n 11 16 1 0\n 11 10 1 0\n 12 11 2 0\n 13 12 1 0\n 13 14 2 0\n 14 15 1 0\n 15 16 2 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 21 20 1 0\n 22 21 2 0\n 23 18 1 0\n 23 22 1 0\n 24 29 2 0\n 25 26 2 0\n 25 24 1 0\n 26 27 1 0\n 27 28 2 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 33 1 0\n 2 34 1 0\n 3 35 1 6\n 4 36 1 0\n 9 37 1 0\n 12 38 1 0\n 13 39 1 0\n 14 40 1 0\n 15 41 1 0\n 16 42 1 0\n 19 43 1 0\n 20 44 1 0\n 21 45 1 0\n 22 46 1 0\n 25 47 1 0\n 26 48 1 0\n 27 49 1 0\n 28 50 1 0\n 29 51 1 0\nM END\n" ]
CHEMBL1002::en1_A6:S
CHEMBL1002
1
2
9
[ "\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.8863 0.4600 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2826 -0.7979 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2437 -1.7504 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0589 -0.0053 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8552 -1.1329 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8916 -0.3981 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2336 0.6923 -0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8135 1.7568 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4446 0.5656 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8606 1.5309 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1405 1.5420 1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0518 0.7986 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4032 0.8725 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4799 -0.0784 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5774 -1.1993 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6682 -1.9373 -1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2983 -0.2278 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5246 0.1821 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0258 1.4003 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8796 0.5431 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4141 -2.0985 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9696 -1.5991 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6413 -2.7041 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9167 1.0423 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2460 -0.4992 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0544 -0.0488 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1108 -1.8088 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2585 0.3450 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0323 -0.9274 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3384 0.2174 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9830 2.1599 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1438 1.9826 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5070 2.1646 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8272 0.2222 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1354 -0.4580 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0488 -1.5298 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6111 -2.6530 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6537 -0.8836 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 5 1 0\n 2 1 1 0\n 3 2 1 0\n 4 2 1 0\n 5 6 1 0\n 7 8 1 0\n 7 9 1 0\n 7 6 1 0\n 9 10 2 0\n 10 11 1 0\n 12 13 1 0\n 12 11 2 0\n 14 12 1 0\n 15 14 1 0\n 16 15 1 0\n 17 14 2 0\n 17 9 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 3 22 1 0\n 3 23 1 0\n 4 24 1 0\n 4 25 1 0\n 4 26 1 0\n 5 27 1 0\n 6 28 1 0\n 6 29 1 0\n 7 30 1 6\n 8 31 1 0\n 10 32 1 0\n 11 33 1 0\n 13 34 1 0\n 15 35 1 0\n 15 36 1 0\n 16 37 1 0\n 17 38 1 0\nM END\n", "\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.7398 0.5284 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1544 -0.4774 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2275 -1.7506 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1784 -0.0822 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0835 -1.1943 0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8544 -0.4727 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0458 0.4914 -0.0113 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7546 1.4294 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2076 0.6583 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3053 1.9481 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6592 2.3051 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7454 1.4498 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7601 1.7412 2.2486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6562 0.3037 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7701 -0.6101 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4466 -1.8460 -0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2795 -0.0467 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5681 0.0342 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0688 1.3293 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8502 0.5873 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4731 -2.0512 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0918 -1.4122 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8352 -2.6915 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6439 1.1403 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3691 -0.4857 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8932 -0.1442 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0705 -1.8370 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3524 0.5550 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2346 -0.9923 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1974 -0.3256 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0339 1.9664 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4808 2.4281 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6922 3.2410 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7444 1.5346 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5360 -0.1531 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2748 -1.0223 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2144 -2.4897 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2971 -0.9348 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 5 1 0\n 2 1 1 0\n 3 2 1 0\n 4 2 1 0\n 5 6 1 0\n 7 8 1 0\n 7 9 1 0\n 7 6 1 0\n 9 10 2 0\n 10 11 1 0\n 12 13 1 0\n 12 11 2 0\n 14 12 1 0\n 15 14 1 0\n 16 15 1 0\n 17 14 2 0\n 17 9 1 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 3 22 1 0\n 3 23 1 0\n 4 24 1 0\n 4 25 1 0\n 4 26 1 0\n 5 27 1 0\n 6 28 1 0\n 6 29 1 0\n 7 30 1 6\n 8 31 1 0\n 10 32 1 0\n 11 33 1 0\n 13 34 1 0\n 15 35 1 0\n 15 36 1 0\n 16 37 1 0\n 17 38 1 0\nM END\n" ]
CHEMBL10188::en1_A2:R
CHEMBL10188
1
2
11
[ "\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.6438 -1.9393 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4053 -2.1781 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7062 -0.6119 -0.9107 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4504 -0.7707 -0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3668 -0.4991 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3642 -0.2074 -2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0355 -0.5810 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0230 0.0833 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7114 0.9623 -1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1406 0.3020 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3038 1.1992 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0362 1.7553 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0456 2.5852 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4778 2.9856 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5790 2.2544 -1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8112 1.5287 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2646 -0.5645 1.1342 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4472 -1.3742 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6214 -2.3154 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0034 -3.3987 2.7002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7056 -3.5359 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2733 -2.8193 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1507 -1.6714 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5039 0.4122 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7406 0.4031 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4157 1.5271 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9634 2.5869 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8485 2.5814 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1208 1.6039 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6159 -1.8961 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8616 -2.7837 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9088 -1.1704 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8332 -2.8011 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4977 -2.2901 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6938 -0.4341 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2941 -0.9684 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4713 1.6003 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9532 1.3202 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7413 3.0289 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2407 3.7095 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9620 2.7919 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0124 1.2857 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7456 -2.1425 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2394 -4.0820 3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2541 -4.3689 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5362 -2.9965 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3238 -0.3399 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5654 1.2567 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4783 3.1283 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0760 3.4120 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9542 1.6026 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 1 0\n 3 4 1 0\n 3 24 1 0\n 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 23 1 0\n 8 7 2 0\n 8 10 1 0\n 9 8 1 0\n 10 17 2 0\n 11 10 1 0\n 11 12 2 0\n 13 12 1 0\n 14 13 2 0\n 15 16 2 0\n 15 14 1 0\n 16 11 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 21 20 2 0\n 22 21 1 0\n 23 22 2 0\n 23 18 1 0\n 24 25 2 0\n 25 26 1 0\n 27 26 2 0\n 28 27 1 0\n 29 28 2 0\n 29 24 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 33 1 0\n 2 34 1 0\n 3 35 1 6\n 4 36 1 0\n 9 37 1 0\n 12 38 1 0\n 13 39 1 0\n 14 40 1 0\n 15 41 1 0\n 16 42 1 0\n 19 43 1 0\n 20 44 1 0\n 21 45 1 0\n 22 46 1 0\n 25 47 1 0\n 26 48 1 0\n 27 49 1 0\n 28 50 1 0\n 29 51 1 0\nM END\n", "\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.8047 -2.0830 -1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5141 -2.0454 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6683 -0.5911 -1.0144 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5060 -0.8228 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3798 -0.4092 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3656 -0.0190 -2.4555 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0436 -0.4796 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8739 0.4111 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7461 1.3935 -1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0099 0.4450 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0999 1.4490 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5184 1.8537 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7100 2.9709 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8799 3.7856 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2824 3.1497 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3835 2.2454 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2766 -0.6488 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5278 -1.7259 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0285 -2.6329 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2523 -3.7551 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9030 -3.9917 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5439 -2.9268 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2993 -1.6642 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4125 0.3629 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6668 0.4745 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4254 1.5358 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1491 2.5229 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8015 2.5100 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1688 1.4244 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7140 -1.9449 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8581 -2.8845 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8902 -0.9619 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8741 -2.8608 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7102 -2.3217 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7658 -0.4079 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3471 -1.0896 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3378 2.1599 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6068 1.3279 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1275 3.1546 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6923 4.3912 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5748 3.7409 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0214 1.8105 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8583 -2.4968 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5577 -4.6158 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3531 -4.8794 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2131 -3.0045 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2569 -0.4840 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4292 1.3795 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7001 3.2820 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3302 3.3707 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9216 1.5757 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 1 0\n 3 4 1 0\n 3 24 1 0\n 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 23 1 0\n 8 7 2 0\n 8 10 1 0\n 9 8 1 0\n 10 17 2 0\n 11 10 1 0\n 11 12 2 0\n 13 12 1 0\n 14 13 2 0\n 15 16 2 0\n 15 14 1 0\n 16 11 1 0\n 17 18 1 0\n 18 19 2 0\n 19 20 1 0\n 21 20 2 0\n 22 21 1 0\n 23 22 2 0\n 23 18 1 0\n 24 25 2 0\n 25 26 1 0\n 27 26 2 0\n 28 27 1 0\n 29 28 2 0\n 29 24 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 2 33 1 0\n 2 34 1 0\n 3 35 1 6\n 4 36 1 0\n 9 37 1 0\n 12 38 1 0\n 13 39 1 0\n 14 40 1 0\n 15 41 1 0\n 16 42 1 0\n 19 43 1 0\n 20 44 1 0\n 21 45 1 0\n 22 46 1 0\n 25 47 1 0\n 26 48 1 0\n 27 49 1 0\n 28 50 1 0\n 29 51 1 0\nM END\n" ]
CHEMBL1059::en1_A4:R
CHEMBL1059
1
2
13
[ "\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -2.1107 -0.3727 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9195 -0.4715 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1617 0.3739 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5959 0.5433 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8121 0.0760 0.0084 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8166 0.9847 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7961 2.3091 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0109 -1.4621 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5335 -1.9154 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4105 -1.9262 1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4239 -2.1915 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6940 -1.0473 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1584 0.6326 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0383 -0.6487 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6155 -1.4771 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2516 0.3271 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0735 1.3255 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9606 -0.1486 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5907 1.5548 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7147 0.4445 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7880 -0.0670 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8204 1.1595 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9152 0.4496 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7309 3.0033 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7141 2.2498 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9623 -1.1720 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2429 -1.9358 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7020 -2.0435 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 3 1 0\n 5 6 1 0\n 5 8 1 0\n 5 4 1 0\n 7 6 1 0\n 9 10 2 0\n 9 8 1 0\n 11 9 1 0\n 1 12 1 0\n 1 13 1 0\n 1 14 1 0\n 2 15 1 0\n 3 16 1 0\n 3 17 1 0\n 3 18 1 0\n 4 19 1 0\n 4 20 1 0\n 5 21 1 6\n 6 22 1 0\n 6 23 1 0\n 7 24 1 0\n 7 25 1 0\n 8 26 1 0\n 8 27 1 0\n 11 28 1 0\nM END\n", "\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -1.9539 -0.4801 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7429 -0.1294 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0077 0.3401 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6501 0.5533 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7243 0.1658 0.0168 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8125 1.1056 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6838 2.2517 -0.3044 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1059 -1.3015 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2540 -1.9544 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3439 -2.1956 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5216 -2.3763 -1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8654 -1.1218 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0941 0.5090 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9910 -0.6664 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5467 -1.2944 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1850 0.2336 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2080 1.4362 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0680 -0.0700 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7446 1.6092 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6281 0.4202 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5133 0.1212 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7759 1.3244 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9242 0.6531 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5151 3.1662 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5496 2.6254 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5051 -1.3493 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1955 -1.9156 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7393 -2.2030 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 3 1 0\n 5 6 1 0\n 5 8 1 0\n 5 4 1 0\n 7 6 1 0\n 9 10 2 0\n 9 8 1 0\n 11 9 1 0\n 1 12 1 0\n 1 13 1 0\n 1 14 1 0\n 2 15 1 0\n 3 16 1 0\n 3 17 1 0\n 3 18 1 0\n 4 19 1 0\n 4 20 1 0\n 5 21 1 6\n 6 22 1 0\n 6 23 1 0\n 7 24 1 0\n 7 25 1 0\n 8 26 1 0\n 8 27 1 0\n 11 28 1 0\nM END\n" ]
CHEMBL100::en0_A12:S;A19:S
CHEMBL100
0
1
15
[ "\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -3.1808 -1.9378 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7329 -1.5200 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9586 -2.2787 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8965 -0.1347 -0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4185 1.1027 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1021 2.1697 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7036 3.5480 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6631 3.5118 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0617 4.8528 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2208 6.0066 0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0342 2.5133 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4065 1.2927 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2963 0.0094 0.9089 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2576 -0.3675 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7691 0.1414 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9198 -0.1813 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3575 -1.5236 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2239 -1.3157 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2848 -2.1064 1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9721 -1.1144 1.2049 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4723 -2.2522 1.8308 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9924 -2.1327 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7227 -1.4020 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0986 -3.0002 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1442 -2.8535 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6354 -2.9064 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3957 -1.6044 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8181 2.1374 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0843 4.4510 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7464 2.6548 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7095 0.1663 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0461 -0.0664 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6030 1.3653 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0098 -0.4008 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8688 0.5003 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0489 -2.2708 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4220 -1.5897 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7028 -0.6137 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5989 -2.0595 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 20 1 0\n 3 2 1 0\n 4 5 1 0\n 4 2 1 0\n 5 12 2 0\n 6 5 1 0\n 6 7 2 0\n 7 8 1 0\n 8 11 2 0\n 8 9 1 0\n 9 10 3 0\n 12 13 1 0\n 12 11 1 0\n 13 20 1 0\n 14 18 1 0\n 14 13 1 0\n 15 14 1 0\n 16 15 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 2 0\n 20 21 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 3 25 1 0\n 3 26 1 0\n 3 27 1 0\n 6 28 1 0\n 7 29 1 0\n 11 30 1 0\n 13 31 1 1\n 15 32 1 0\n 15 33 1 0\n 16 34 1 0\n 16 35 1 0\n 17 36 1 0\n 17 37 1 0\n 20 38 1 1\n 21 39 1 0\nM END\n" ]
CHEMBL1027::en0_A14:S
CHEMBL1027
0
4
16
[ "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.2935 -2.4115 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0619 -1.3865 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4248 -1.1894 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9354 -0.0204 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7883 1.2604 0.7701 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5782 -0.0105 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2236 0.6056 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1824 0.0208 1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4275 0.3946 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2642 -0.5613 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6082 -0.3487 1.6982 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0739 0.8779 2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6301 0.7871 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1848 0.7290 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7975 -0.6783 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1135 -0.5456 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8083 0.2884 -1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2336 -1.7339 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3338 -0.3631 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1619 1.2998 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0166 2.7614 -0.5235 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4098 3.0965 -2.1606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3458 2.2665 -2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7700 1.2396 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6659 0.1563 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9643 -2.5755 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6428 -3.1381 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1024 -2.1485 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8650 -2.0301 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0668 0.1972 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4266 -0.4020 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5385 0.4198 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4788 1.3884 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7145 -0.8399 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0336 -1.6040 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7788 1.7860 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7198 0.8583 3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7640 1.5636 3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7812 -0.0592 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0575 1.6867 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2978 0.6234 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0209 -1.2982 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5079 -1.9665 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8324 0.4703 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5812 -1.2490 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1587 4.0140 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8435 2.5132 -3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1102 -0.4247 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5685 0.4636 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2652 -0.4833 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 7 8 2 3\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 19 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 2 0\n 18 16 1 0\n 19 11 1 0\n 20 7 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 2 0\n 23 24 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n", "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.1561 -2.4760 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0749 -0.9884 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3601 -1.2649 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8836 0.0043 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8582 1.0105 0.8068 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6075 -0.0525 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2727 0.3746 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2342 0.1320 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1779 0.4514 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2385 -0.5322 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5703 -0.4800 1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3413 0.8888 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7619 0.6599 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1137 0.1564 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3259 -1.2410 -0.3825 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6677 -1.7074 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7397 -1.0433 -2.7535 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5261 -3.0291 -1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9566 -0.9677 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1123 1.2089 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1148 2.5454 -1.2601 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7628 2.8529 -2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5496 1.9532 -3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9185 0.8482 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6988 -0.1387 -2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8122 -2.6850 2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6460 -3.3106 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2013 -2.2503 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8040 -2.0402 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9442 0.1765 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3045 -0.3342 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3443 0.4463 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4740 1.5859 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1308 -0.1367 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7831 -1.5526 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0026 1.6149 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9252 1.2290 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4266 1.6227 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0383 -0.1224 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8088 0.8301 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1452 -0.0731 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6344 -1.9088 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8767 -3.6308 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5322 -0.1359 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4382 -1.8254 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5753 3.6244 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0482 1.7492 -4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3933 -0.5936 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6225 0.1327 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1265 -1.1762 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 7 8 2 3\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 19 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 2 0\n 18 16 1 0\n 19 11 1 0\n 20 7 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 2 0\n 23 24 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n", "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.2349 -2.2705 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0114 -1.2505 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3615 -1.1271 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9381 0.0131 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9029 1.2551 0.7230 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7062 0.0316 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2229 0.4370 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1652 0.0483 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2974 0.4310 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1591 -0.7452 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5500 -0.5380 0.5243 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4115 0.4276 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8852 0.2273 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0587 0.3013 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0859 -0.7241 -1.0317 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4531 -0.6743 -2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6325 0.2852 -3.3142 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8826 -1.8259 -3.2801 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8314 -0.6021 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1683 1.2874 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2120 2.6541 -0.9635 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6836 2.9916 -2.5584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7606 2.1048 -2.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0217 1.2046 -2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7509 -0.0183 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0754 -2.7835 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6109 -3.0986 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2076 -2.2109 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8340 -2.0961 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0070 0.0821 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3172 -0.4319 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4103 0.6835 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4081 1.2313 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2475 -0.8264 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7997 -1.5680 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1454 1.4250 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1351 0.4128 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5415 1.1786 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0856 -0.7182 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7999 1.2171 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2339 -0.0187 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5723 -1.7547 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7471 -2.0604 -4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3782 0.5528 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1754 -1.2613 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4386 3.9165 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3509 2.1599 -3.9487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3018 -0.3750 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8137 0.2492 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3166 -0.7119 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 7 8 2 3\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 19 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 2 0\n 18 16 1 0\n 19 11 1 0\n 20 7 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 2 0\n 23 24 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n", "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.1695 -2.3468 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0342 -1.0239 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4000 -1.1925 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0453 -0.0932 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7773 1.3967 0.8190 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6632 0.0843 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1750 0.5287 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1663 0.1678 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2887 0.4831 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3524 -0.4701 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8174 -0.0680 1.4179 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1286 1.3012 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5691 1.0942 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2687 0.5143 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6635 -0.7906 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2720 -1.6580 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6972 -1.1310 -1.8385 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2410 -2.9845 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2175 -0.8006 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1677 1.3678 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8903 2.5780 -0.9722 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6508 3.0109 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6460 2.0395 -2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9922 1.3741 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1136 0.3925 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9827 -2.6512 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6713 -3.3267 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2594 -2.2649 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9341 -2.0758 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0116 0.3021 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4033 -0.2344 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5105 0.3112 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4491 1.5371 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1318 -0.1477 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9929 -1.2456 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7735 1.8663 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7591 1.5815 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7098 2.1992 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8337 0.5640 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9585 1.0464 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2728 0.5215 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8448 -1.6059 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5189 -3.5769 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8617 -0.3038 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5951 -1.9136 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2234 3.7981 -2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4096 2.2036 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5050 -0.0805 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0139 0.8579 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9322 -0.5430 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 7 8 2 3\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 19 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 2 0\n 18 16 1 0\n 19 11 1 0\n 20 7 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 2 0\n 23 24 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n" ]
CHEMBL1027::en1_A14:R
CHEMBL1027
1
4
20
[ "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -4.2191 0.2646 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2681 -1.1240 2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3866 -1.7040 3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4528 -2.7975 3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4268 -2.8082 1.7795 S 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2125 -1.4561 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7748 -0.7969 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2001 -1.8158 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3623 -1.3576 -2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0506 -1.6358 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8557 -1.0322 -1.2858 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7655 -1.3874 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0793 -1.0524 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2237 0.4674 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3055 0.7379 -0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.1954 0.5644 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9535 1.2160 -2.3017 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9288 -0.5922 -1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0753 0.3906 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8418 0.4914 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8028 1.5276 0.9383 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1744 2.8309 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0143 2.6260 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4027 1.2779 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2493 0.7690 -2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3895 0.7986 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4885 1.1196 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8740 0.0247 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0067 -1.4157 4.1746 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4733 -3.4861 4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2773 -2.7389 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5500 -0.3291 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0433 -1.8382 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8484 -2.8567 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3436 -1.4498 -3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8819 -0.8698 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7434 -2.5246 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8059 -1.4321 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8077 -1.5367 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5292 1.0209 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2873 0.6856 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2728 2.1383 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6434 -0.9499 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8393 0.5869 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8800 0.8206 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9793 3.8518 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4841 3.5469 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1490 0.1424 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7014 1.4864 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8653 0.1483 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 8 7 2 3\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 14 1 0\n 16 18 1 0\n 16 15 1 0\n 17 16 2 0\n 19 11 1 0\n 19 15 1 0\n 20 7 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 2 0\n 24 23 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n", "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -4.0817 0.2001 1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2811 -0.7259 2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4062 -1.8462 3.3028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4558 -2.8156 3.1944 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3993 -2.9780 1.9452 S 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1759 -1.4395 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6130 -0.8531 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9153 -1.6036 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1788 -1.1136 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4538 -1.3689 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1646 -0.4371 -1.1108 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0772 -0.3898 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1982 0.2264 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3007 1.7057 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2922 1.7141 -0.9596 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.6262 1.3457 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8813 1.7471 -2.7340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1967 0.4342 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2613 0.9285 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6740 0.7320 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9773 1.7285 0.9858 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5832 3.1955 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1470 2.9195 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3508 1.3444 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9411 0.9137 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2374 0.6891 2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4917 0.9471 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9728 -0.0771 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1222 -1.5638 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4650 -3.5988 3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7467 -2.6713 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3459 0.0459 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4665 -1.5438 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5091 -2.2061 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7566 -1.2882 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1505 0.1324 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8702 -1.4916 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2160 0.2271 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0813 -0.3922 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4103 2.2097 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2169 2.0610 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1629 2.8712 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2441 -0.0347 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1804 0.9916 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3477 1.4595 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5313 4.1676 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5761 3.5002 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0978 0.1937 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3866 1.6582 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2151 0.0429 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 8 7 2 3\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 14 1 0\n 16 18 1 0\n 16 15 1 0\n 17 16 2 0\n 19 11 1 0\n 19 15 1 0\n 20 7 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 2 0\n 24 23 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n", "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -4.2182 0.2928 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1905 -0.8785 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3537 -1.9533 3.1794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3973 -2.6441 3.3408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4198 -2.8400 1.9470 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9406 -1.2900 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6171 -0.6720 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9208 -1.5681 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4163 -1.0977 -1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3301 -1.1954 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9493 -0.0391 -0.8358 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8598 -0.6779 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2239 -0.0817 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8308 1.5832 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8643 1.9278 -0.4804 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9767 1.8157 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3298 2.6853 -2.1677 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7742 0.8018 -1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6170 1.0480 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7117 0.7056 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6118 1.7144 1.2777 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1083 3.1440 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9268 2.8870 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1431 1.5233 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1706 1.1816 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3973 0.7797 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5043 0.9959 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0409 -0.2581 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2181 -1.7732 3.7987 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6737 -3.5781 4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0293 -2.6521 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4523 -0.0431 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5180 -1.7097 -2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5835 -2.1579 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5738 -0.9637 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9471 -0.3612 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0719 -1.8114 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0669 -0.2902 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9247 -0.4101 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9805 1.8489 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8425 2.0160 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7286 2.9632 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7872 0.8619 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6806 1.3238 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7904 1.3185 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9160 4.0860 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4199 3.5976 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0424 0.4624 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3346 1.9081 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5493 0.3108 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 8 7 2 3\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 14 1 0\n 16 18 1 0\n 16 15 1 0\n 17 16 2 0\n 19 11 1 0\n 19 15 1 0\n 20 7 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 2 0\n 24 23 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n", "\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -4.0951 0.3293 1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2404 -0.7614 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4461 -1.7738 3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6175 -2.9131 3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3184 -2.5918 1.9574 S 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2316 -1.3027 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5153 -0.6990 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9651 -1.4950 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1968 -1.0182 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4444 -1.1947 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0985 -0.1121 -0.8480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5503 -0.2409 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5678 0.2020 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8113 1.7325 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0034 2.0161 -0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4367 1.4176 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0249 1.9625 -1.8746 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9688 0.3376 -0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0224 1.1935 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5895 0.7842 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4703 1.7137 1.1059 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0946 3.1188 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8994 2.6814 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2713 1.6123 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2840 1.0882 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4079 0.7229 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5170 0.9310 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0309 -0.0918 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2523 -1.5994 3.9599 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5324 -3.4732 4.0029 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0587 -2.4277 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4134 0.0504 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5109 -1.6605 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6291 -2.1122 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6623 -0.7032 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5306 0.3130 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5374 -1.4555 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0302 0.1681 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4932 -0.3541 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8297 2.2841 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6297 2.1609 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8212 2.8395 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8073 -0.0318 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1663 1.1266 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8356 1.5466 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6779 4.0981 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5653 3.4800 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1356 0.4536 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7603 1.8816 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9264 0.2852 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 2 0\n 5 4 1 0\n 6 5 1 0\n 6 2 2 0\n 7 6 1 0\n 8 7 2 3\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 14 1 0\n 16 18 1 0\n 16 15 1 0\n 17 16 2 0\n 19 11 1 0\n 19 15 1 0\n 20 7 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 2 0\n 24 23 1 0\n 24 20 2 0\n 25 24 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 4 30 1 0\n 8 31 1 0\n 9 32 1 0\n 9 33 1 0\n 10 34 1 0\n 10 35 1 0\n 12 36 1 0\n 12 37 1 0\n 13 38 1 0\n 13 39 1 0\n 14 40 1 0\n 14 41 1 0\n 15 42 1 1\n 18 43 1 0\n 19 44 1 0\n 19 45 1 0\n 22 46 1 0\n 23 47 1 0\n 25 48 1 0\n 25 49 1 0\n 25 50 1 0\nM END\n" ]
CHEMBL105318::en4_A4:S;A6:S;A8:R
CHEMBL105318
4
1
24
[ "\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2050 0.0420 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0406 -0.0711 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8573 -0.1133 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7972 -0.1167 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4773 -0.2909 0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4403 -1.3727 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8143 -0.6093 -0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5469 -1.1648 -1.2128 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2696 0.7265 -0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4365 1.7678 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2175 3.0996 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2325 0.9436 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8863 0.2800 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1955 0.4374 -2.0756 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1748 0.3396 -1.7668 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1244 0.4443 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4541 0.6631 -1.5365 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1455 0.1245 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0542 -0.8982 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9362 0.8230 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8357 -0.4273 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1795 -0.8336 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3624 -2.3769 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0685 -1.6954 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4027 -0.9722 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2650 1.2455 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4363 1.6471 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5458 1.5747 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1924 3.6309 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1446 0.8075 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0\n 2 1 1 0\n 4 5 1 0\n 4 3 1 0\n 5 12 1 0\n 6 7 1 0\n 6 5 1 0\n 7 9 1 0\n 8 7 1 0\n 9 10 1 0\n 9 12 1 0\n 10 11 1 0\n 13 4 1 0\n 14 13 2 0\n 15 13 1 0\n 15 16 1 0\n 16 2 1 0\n 17 16 2 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 5 22 1 1\n 6 23 1 0\n 6 24 1 0\n 7 25 1 1\n 9 26 1 6\n 10 27 1 0\n 10 28 1 0\n 11 29 1 0\n 15 30 1 0\nM END\n" ]
CHEMBL100::en1_A12:R;A19:S
CHEMBL100
1
1
25
[ "\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -3.2393 -1.9199 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2668 -1.3243 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4397 -1.6435 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6177 0.2113 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7789 1.2419 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4272 2.4349 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6942 3.6233 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3318 3.2235 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6206 4.3553 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1794 5.3290 -2.0443 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2478 2.0841 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4715 1.0665 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2111 -0.3254 -0.4584 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4213 -0.1662 0.2052 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7533 -0.9736 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5556 -0.7505 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3768 0.3752 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7764 0.5391 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0924 1.0221 1.9255 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7927 -1.2788 0.5735 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1703 -2.5337 0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6626 -1.8173 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0343 -1.7464 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9517 -3.0458 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7409 -2.7001 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1301 -0.9269 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4398 -1.5312 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3875 2.6926 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0564 4.6406 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2750 1.9453 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1997 -0.8087 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5223 -1.9816 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9230 -0.3390 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5963 -1.7551 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7472 -0.6378 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4923 0.2850 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9101 1.4094 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8042 -0.9046 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1535 -2.7934 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 20 1 0\n 2 1 1 0\n 3 2 1 0\n 5 6 2 0\n 5 4 1 0\n 7 6 1 0\n 8 11 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 3 0\n 11 12 2 0\n 12 13 1 0\n 12 5 1 0\n 13 14 1 0\n 13 20 1 0\n 14 18 1 0\n 15 14 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 18 19 2 0\n 21 20 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 3 25 1 0\n 3 26 1 0\n 3 27 1 0\n 6 28 1 0\n 7 29 1 0\n 11 30 1 0\n 13 31 1 6\n 15 32 1 0\n 15 33 1 0\n 16 34 1 0\n 16 35 1 0\n 17 36 1 0\n 17 37 1 0\n 20 38 1 1\n 21 39 1 0\nM END\n" ]
CHEMBL105318::en2_A4:S;A6:R;A8:S
CHEMBL105318
2
1
26
[ "\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.3882 -1.4298 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7009 -0.5438 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3907 -0.0262 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7905 0.9358 0.5243 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6171 1.2696 0.3763 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1259 1.8831 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4869 1.6004 -0.9270 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3923 2.2986 -0.2211 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7606 0.1262 0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0330 -0.9854 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0737 -2.1919 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2939 0.0430 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6093 1.7710 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2859 2.6548 2.0299 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8534 1.2467 1.2220 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7959 0.4132 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6401 0.1969 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6218 -2.1376 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8593 -1.0116 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5265 -1.9527 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6072 -0.6295 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9039 1.6952 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1607 2.9699 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5115 1.7115 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9355 1.3336 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3404 0.3670 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2045 -1.1115 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9851 -0.7663 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3784 -1.8678 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6202 1.9886 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 16 1 0\n 3 4 1 0\n 4 5 1 0\n 4 13 1 0\n 5 12 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 1 0\n 7 9 1 0\n 9 12 1 0\n 10 9 1 0\n 10 11 1 0\n 13 14 2 0\n 15 13 1 0\n 16 15 1 0\n 17 16 2 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 5 22 1 1\n 6 23 1 0\n 6 24 1 0\n 7 25 1 6\n 9 26 1 1\n 10 27 1 0\n 10 28 1 0\n 11 29 1 0\n 15 30 1 0\nM END\n" ]
CHEMBL105318::en1_A4:R;A6:S;A8:S
CHEMBL105318
1
1
27
[ "\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.8736 -1.1054 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9965 -0.3524 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6527 -0.0521 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8754 0.7813 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5590 0.9024 0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2039 -0.5055 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4644 -0.3101 0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4285 0.2078 0.9261 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3814 0.2001 -1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3537 1.3099 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4402 0.5144 -1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9731 0.9723 -1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5313 1.7177 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0547 2.4758 1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8146 1.4173 1.1888 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9272 0.7276 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7872 0.6998 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2455 -1.7217 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2504 -0.5449 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1074 -1.7638 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9905 -0.7329 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9624 1.5897 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4311 -0.4223 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5902 -1.3923 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0192 -1.4538 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1584 -0.4292 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9398 1.9006 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5447 2.0634 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9808 0.3445 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4640 2.2370 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 16 1 0\n 3 4 1 0\n 4 5 1 0\n 4 13 1 0\n 5 6 1 0\n 7 6 1 0\n 7 8 1 0\n 9 7 1 0\n 10 9 1 0\n 11 10 1 0\n 12 9 1 0\n 12 5 1 0\n 13 14 2 0\n 15 13 1 0\n 16 15 1 0\n 17 16 2 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 5 22 1 1\n 6 23 1 0\n 6 24 1 0\n 7 25 1 6\n 9 26 1 6\n 10 27 1 0\n 10 28 1 0\n 11 29 1 0\n 15 30 1 0\nM END\n" ]
CHEMBL1013::en3_A1:R;A5:R;A17:R
CHEMBL1013
3
3
28
[ "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.8631 1.3156 -2.3580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8699 0.2074 -1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4478 1.0373 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0250 2.0323 -1.9347 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5023 0.3476 -0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7460 0.6910 -0.1425 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2626 0.6600 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9568 0.8178 2.1581 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4777 -0.3096 0.6676 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6747 -0.5099 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7863 -0.7779 2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7656 -0.3916 3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7919 -1.3799 2.9334 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5157 -0.6130 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2628 -1.3247 0.5903 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1737 -0.4156 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2187 0.3728 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9836 -0.0884 -0.7592 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2077 0.0009 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0322 -1.3298 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4459 -1.6308 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2967 -0.8595 2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7684 0.4368 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 0.8340 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2061 1.8236 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1716 2.0562 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7023 -0.3827 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8187 -0.5173 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6491 1.8269 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6889 -1.6134 4.0848 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1894 0.1674 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2683 -1.5118 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2707 1.4367 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6635 0.3601 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7460 -1.0900 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9978 -1.8977 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7858 -2.5807 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9964 -1.0947 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8761 1.3085 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8758 1.9418 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 19 1 0\n 3 5 1 0\n 4 3 2 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 9 10 1 0\n 9 7 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 14 15 1 0\n 14 10 2 0\n 16 14 1 0\n 17 16 1 0\n 17 18 1 0\n 18 6 1 0\n 18 9 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 6\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 6\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.7819 1.3293 -2.3433 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7270 0.3886 -1.6538 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4399 1.0756 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0433 2.1695 -1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6152 0.3489 -0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6048 0.7508 0.0393 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7501 0.3142 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5337 0.1174 2.4319 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2389 -0.0890 0.8373 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3673 -0.2139 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5438 -1.0631 2.7717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4856 -1.0897 3.6501 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5557 -1.9701 2.7910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5330 0.2212 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1614 -0.0984 1.1231 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1966 1.0338 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9318 1.4994 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0286 0.5138 -0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5794 -0.1991 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9392 -1.4517 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4141 -2.0525 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6175 -1.0312 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0332 0.0337 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4493 0.6157 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1356 1.8647 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2446 1.9272 -2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6024 -0.4932 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7624 -0.7360 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2079 1.9752 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5309 -2.6225 3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1900 1.7116 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6470 0.0940 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8709 2.4212 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9028 1.9851 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1032 -0.1723 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0125 -2.2439 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0484 -2.8656 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1623 -1.6428 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0756 0.8289 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0205 1.7296 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 19 1 0\n 3 5 1 0\n 4 3 2 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 9 10 1 0\n 9 7 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 14 15 1 0\n 14 10 2 0\n 16 14 1 0\n 17 16 1 0\n 17 18 1 0\n 18 6 1 0\n 18 9 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 6\n 5 28 1 0\n 6 29 1 1\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 6\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.6686 1.3639 -2.2861 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8124 0.4191 -1.6305 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4704 1.0137 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8821 1.8621 -2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5680 0.3212 -0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7295 0.6263 -0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0805 1.1996 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8671 1.8145 1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0956 0.1577 1.2159 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4082 0.1062 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4013 0.2896 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3518 0.5602 3.9218 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1734 0.3163 3.8307 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3332 -0.4890 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9128 -0.7624 1.9136 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3747 -0.6875 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2218 0.0542 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7484 -0.0981 -0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3880 -0.0273 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7294 -1.2193 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2193 -1.4215 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3190 -0.5423 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9747 0.8780 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5093 1.0638 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2544 1.7080 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1717 1.9699 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8912 -0.6699 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8256 -0.4062 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7623 1.6944 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0898 0.4407 4.5877 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3355 -0.3473 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0839 -1.7294 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3912 1.0295 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0868 -0.3172 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6349 -1.0699 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7049 -2.2296 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6450 -2.4861 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6886 -0.6551 3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9836 1.6736 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2084 2.0622 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 19 1 0\n 3 5 1 0\n 4 3 2 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 9 10 1 0\n 9 7 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 14 15 1 0\n 14 10 2 0\n 16 14 1 0\n 17 16 1 0\n 17 18 1 0\n 18 6 1 0\n 18 9 1 0\n 19 20 2 0\n 19 24 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 6\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n" ]
CHEMBL1029::en3_A6:R;A8:R;A10:R;A12:S
CHEMBL1029
3
1
31
[ "\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.3607 0.1754 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5890 -1.2319 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1957 -1.0478 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2389 -0.0103 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1312 -0.0135 -0.6199 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8747 -1.1677 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0698 -1.0598 0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3154 -2.6410 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5024 -0.5114 1.5304 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5407 -1.0504 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2669 1.0419 1.2215 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3734 1.9312 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4963 1.2199 -0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5352 1.8236 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2075 3.0011 -1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4161 0.2684 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6534 -0.0284 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0977 1.1477 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3975 -1.9510 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6680 -1.0463 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1734 -0.9268 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9238 -2.1920 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7665 0.9120 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8155 -0.2133 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2209 -0.9633 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3399 -1.9790 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9164 -0.5464 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2435 -2.6091 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4912 -0.3625 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8094 -1.0944 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6053 1.3800 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5593 1.9323 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2248 1.9186 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3876 1.2784 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5114 1.4331 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2730 3.5742 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 1 0\n 4 5 1 0\n 5 13 1 0\n 6 5 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 9 1 0\n 13 11 1 0\n 14 13 1 0\n 15 14 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 19 1 0\n 2 20 1 0\n 3 21 1 0\n 3 22 1 0\n 4 23 1 0\n 4 24 1 0\n 6 25 1 0\n 6 26 1 0\n 7 27 1 6\n 8 28 1 0\n 9 29 1 1\n 10 30 1 0\n 11 31 1 1\n 12 32 1 0\n 13 33 1 1\n 14 34 1 0\n 14 35 1 0\n 15 36 1 0\nM END\n" ]
CHEMBL100259::en4_A5:R;A7:R;A10:S;A12:S
CHEMBL100259
4
1
32
[ "\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9306 -0.2136 1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8863 -0.2827 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6937 -0.2454 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5835 -0.0970 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4780 0.3429 -0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1091 0.3797 -0.3713 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8214 1.0756 0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1026 0.4853 -0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8831 0.5939 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1696 2.0089 1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9594 -0.8096 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8327 -1.0138 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4088 -0.9028 -1.1664 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1457 -1.9202 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6285 0.2786 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2505 0.7395 -2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8496 0.2047 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8214 -0.4896 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7922 -0.2409 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1902 1.0154 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4657 1.2627 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8760 0.1147 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4858 -0.0019 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3172 1.8836 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2166 -1.6319 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6975 -1.4107 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3594 -1.0260 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1426 -1.7937 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6282 0.5091 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 2 3 1 0\n 4 3 2 0\n 5 4 1 0\n 6 5 1 0\n 6 7 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 8 1 0\n 12 11 1 0\n 13 11 1 0\n 13 6 1 0\n 13 14 1 0\n 15 17 1 0\n 15 5 1 0\n 16 15 2 0\n 17 2 1 0\n 3 18 1 0\n 4 19 1 0\n 6 20 1 6\n 8 21 1 6\n 9 22 1 0\n 9 23 1 0\n 10 24 1 0\n 11 25 1 1\n 12 26 1 0\n 13 27 1 6\n 14 28 1 0\n 17 29 1 0\nM END\n" ]
CHEMBL100::en2_A12:S;A19:R
CHEMBL100
2
1
33
[ "\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -0.9285 -2.2182 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1951 -2.2091 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7040 -3.2904 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1320 -1.1021 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8257 0.2376 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9563 0.9185 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7446 2.3908 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4695 2.7219 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0488 4.0871 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9197 5.3104 -1.3143 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3995 2.0749 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5811 0.8053 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5373 -0.0220 0.8288 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7180 0.2386 0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0225 0.2070 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9335 0.2735 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6031 0.4934 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0501 0.3361 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3442 0.1289 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0834 -1.6181 1.0837 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1534 -1.7926 2.4865 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3213 -2.9147 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4681 -2.8790 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6791 -1.2889 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4359 -3.3826 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7394 -3.2567 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1563 -4.0880 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8644 0.6063 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4726 2.9755 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5782 2.5293 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4808 0.4146 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9806 1.2727 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9859 -0.3459 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7246 0.8845 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5734 -0.8386 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9260 0.0199 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8354 1.6207 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8155 -2.2326 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3159 -0.8491 2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 4 1 0\n 2 3 1 0\n 2 20 1 0\n 5 12 2 0\n 5 4 1 0\n 6 5 1 0\n 7 8 1 0\n 7 6 2 0\n 8 11 2 0\n 9 8 1 0\n 10 9 3 0\n 11 12 1 0\n 12 13 1 0\n 13 20 1 0\n 14 13 1 0\n 14 15 1 0\n 16 15 1 0\n 17 18 1 0\n 17 16 1 0\n 18 14 1 0\n 19 18 2 0\n 20 21 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 3 25 1 0\n 3 26 1 0\n 3 27 1 0\n 6 28 1 0\n 7 29 1 0\n 11 30 1 0\n 13 31 1 1\n 15 32 1 0\n 15 33 1 0\n 16 34 1 0\n 16 35 1 0\n 17 36 1 0\n 17 37 1 0\n 20 38 1 6\n 21 39 1 0\nM END\n" ]
CHEMBL100::en3_A12:R;A19:R
CHEMBL100
3
1
34
[ "\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -2.3645 -1.8951 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9267 -1.8637 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5789 -2.6870 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2954 -0.4311 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5596 0.7342 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2626 1.8715 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6382 3.2060 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3755 2.9818 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4616 4.2176 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9338 5.3260 -0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2804 1.8891 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3022 0.7381 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4201 -0.6204 -0.6313 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7331 -0.5099 -0.3229 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5366 -0.2496 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7230 -0.5129 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1613 -0.7143 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6689 -0.8335 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4427 -1.3347 -2.5389 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3851 -1.7898 0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0798 -1.5124 1.6897 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9818 -2.6389 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2619 -1.0125 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3959 -2.4780 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2200 -2.6141 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6150 -2.4871 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2317 -3.6291 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1685 1.9867 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0265 4.1494 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2523 1.8956 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1986 -0.8560 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4456 0.8998 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9889 -0.4671 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4117 0.1468 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1264 -1.5545 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4388 0.3642 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9194 -1.4227 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0770 -2.7851 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6994 -1.8015 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 20 1 0\n 2 4 1 0\n 2 3 1 0\n 5 4 1 0\n 5 6 2 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 3 0\n 11 12 2 0\n 11 8 1 0\n 12 5 1 0\n 13 14 1 0\n 13 12 1 0\n 13 20 1 0\n 14 15 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 18 14 1 0\n 19 18 2 0\n 20 21 1 0\n 1 22 1 0\n 1 23 1 0\n 1 24 1 0\n 3 25 1 0\n 3 26 1 0\n 3 27 1 0\n 6 28 1 0\n 7 29 1 0\n 11 30 1 0\n 13 31 1 6\n 15 32 1 0\n 15 33 1 0\n 16 34 1 0\n 16 35 1 0\n 17 36 1 0\n 17 37 1 0\n 20 38 1 6\n 21 39 1 0\nM END\n" ]
CHEMBL105318::en3_A4:R;A6:R;A8:S
CHEMBL105318
3
1
35
[ "\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.4645 2.0570 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7626 0.5015 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5195 0.5043 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8651 -0.7713 0.8450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5087 -0.9140 1.2721 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3523 -1.6345 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5925 -0.5063 0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1603 -0.5146 -0.8011 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1401 0.5986 1.0764 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0544 1.6215 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8609 2.2354 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0077 0.2763 1.8733 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4955 -1.8582 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1643 -2.9583 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7053 -1.8369 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5911 -0.4243 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4604 -0.4734 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4489 2.5178 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4615 2.7251 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3367 1.9136 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8566 1.3317 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4331 -1.8145 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7817 -2.6776 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9639 -1.6727 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4342 -1.0585 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5968 1.3946 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3723 2.4225 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6601 1.0105 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4431 2.9430 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3506 -2.4766 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 4 1 0\n 4 5 1 0\n 5 12 1 0\n 6 5 1 0\n 7 6 1 0\n 7 9 1 0\n 8 7 1 0\n 9 10 1 0\n 9 12 1 0\n 11 10 1 0\n 13 14 2 0\n 13 4 1 0\n 15 13 1 0\n 16 15 1 0\n 16 2 1 0\n 17 16 2 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 5 22 1 1\n 6 23 1 0\n 6 24 1 0\n 7 25 1 1\n 9 26 1 6\n 10 27 1 0\n 10 28 1 0\n 11 29 1 0\n 15 30 1 0\nM END\n" ]
CHEMBL1029::en0_A6:S;A8:S;A10:R;A12:S
CHEMBL1029
0
1
36
[ "\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 4.4491 -1.0068 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3783 -0.3109 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0793 -0.5657 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0155 0.3064 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1768 0.0965 0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7979 -1.3217 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2732 -1.3111 0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7024 -2.8440 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9667 -0.5182 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3620 -1.0074 -1.4205 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4060 0.9252 -0.3880 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9402 1.0836 -1.7489 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1922 1.1138 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7798 2.5727 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4712 2.6193 1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4830 -1.0513 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5797 -2.0923 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5857 -0.5338 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8091 0.9078 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2965 -0.2309 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9682 -1.6344 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3326 -0.6947 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3652 1.2859 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7569 0.0843 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7101 -1.4603 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1944 -1.9149 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2933 -1.0447 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7403 -3.0646 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9864 -0.1486 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9868 -1.8499 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1634 1.7836 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9400 1.1028 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6325 0.9087 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5973 2.6230 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5251 3.1035 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0803 2.7902 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 4 3 1 0\n 4 5 1 0\n 5 13 1 0\n 6 5 1 0\n 6 7 1 0\n 8 7 1 0\n 9 7 1 0\n 10 9 1 0\n 11 9 1 0\n 11 13 1 0\n 12 11 1 0\n 14 13 1 0\n 14 15 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 19 1 0\n 2 20 1 0\n 3 21 1 0\n 3 22 1 0\n 4 23 1 0\n 4 24 1 0\n 6 25 1 0\n 6 26 1 0\n 7 27 1 1\n 8 28 1 0\n 9 29 1 1\n 10 30 1 0\n 11 31 1 1\n 12 32 1 0\n 13 33 1 1\n 14 34 1 0\n 14 35 1 0\n 15 36 1 0\nM END\n" ]
CHEMBL1029::en2_A6:S;A8:R;A10:R;A12:S
CHEMBL1029
2
1
37
[ "\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.5705 0.8557 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6759 0.0858 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1530 -1.0659 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1818 -0.9969 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0543 -0.1528 -0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3969 0.7800 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3594 1.9670 -0.8720 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5954 2.4951 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3806 1.1107 -0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2990 0.7922 -1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0637 0.0402 0.8201 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3489 0.5906 1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1255 -0.9202 -0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9824 -2.1240 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0022 -3.0937 1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3887 1.3350 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2457 -0.0276 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2500 1.6604 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4262 0.1774 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8191 0.9008 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0718 -1.7332 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8583 -1.6736 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9030 -2.0767 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5737 -0.5247 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8573 0.3371 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5213 1.4524 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7204 2.6555 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7836 2.4263 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0472 1.9634 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2432 0.4317 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9821 -0.4678 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7312 0.0661 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6537 -1.3700 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3538 -2.8936 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5546 -1.9071 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2796 -2.9608 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 1 0\n 4 5 1 0\n 4 3 1 0\n 5 13 1 0\n 6 7 1 0\n 6 5 1 0\n 7 9 1 0\n 7 8 1 0\n 9 11 1 0\n 10 9 1 0\n 11 12 1 0\n 13 11 1 0\n 13 14 1 0\n 14 15 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 19 1 0\n 2 20 1 0\n 3 21 1 0\n 3 22 1 0\n 4 23 1 0\n 4 24 1 0\n 6 25 1 0\n 6 26 1 0\n 7 27 1 6\n 8 28 1 0\n 9 29 1 1\n 10 30 1 0\n 11 31 1 1\n 12 32 1 0\n 13 33 1 6\n 14 34 1 0\n 14 35 1 0\n 15 36 1 0\nM END\n" ]
CHEMBL1029::en1_A6:R;A8:S;A10:R;A12:S
CHEMBL1029
1
1
38
[ "\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -4.1676 -1.2997 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7818 -0.2291 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3624 -0.0178 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1586 0.0714 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1597 0.2524 0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6201 -1.1607 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6469 -1.5465 -0.4122 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0441 -1.9399 -1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0556 -0.7570 -0.2993 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0128 -1.0665 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4795 0.7704 0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6913 1.0487 1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0952 1.0485 -0.5245 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6721 2.5678 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4641 3.1368 -1.1670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3781 -2.1356 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7664 -1.2076 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1089 -1.4829 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6175 0.8258 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5222 -0.0485 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2042 0.7851 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0500 -1.1447 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2752 0.8970 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2128 -0.8613 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1284 -1.0546 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2226 -1.7144 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0767 -2.5022 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1874 -2.0382 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3221 -0.5996 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6226 -1.0875 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0801 1.5252 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2157 0.1923 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9079 0.7154 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5440 2.5885 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1267 2.7398 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9100 4.0701 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 4 5 1 0\n 4 3 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 1 0\n 9 7 1 0\n 9 11 1 0\n 9 10 1 0\n 11 12 1 0\n 13 14 1 0\n 13 11 1 0\n 13 5 1 0\n 15 14 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 19 1 0\n 2 20 1 0\n 3 21 1 0\n 3 22 1 0\n 4 23 1 0\n 4 24 1 0\n 6 25 1 0\n 6 26 1 0\n 7 27 1 1\n 8 28 1 0\n 9 29 1 6\n 10 30 1 0\n 11 31 1 6\n 12 32 1 0\n 13 33 1 6\n 14 34 1 0\n 14 35 1 0\n 15 36 1 0\nM END\n" ]
CHEMBL105318::en0_A4:S;A6:S;A8:S
CHEMBL105318
0
1
39
[ "\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2154 -0.8420 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9776 -0.3743 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8550 -0.8482 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7141 -0.3102 0.5702 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4670 -1.1335 0.2764 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0618 -1.2544 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4905 -0.5165 -1.1110 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4425 0.4923 -1.5971 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5761 -0.4880 0.6068 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2348 0.9877 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7044 1.0009 0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5091 -0.6427 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5978 1.0772 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5520 1.6874 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8388 1.5886 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8230 1.2205 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1005 1.9669 0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6223 -0.8832 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5157 -1.8408 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0828 -0.3063 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9812 -1.9927 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0498 -2.3047 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0440 -2.3666 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4207 -0.7989 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1916 -1.1906 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5484 -1.0250 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0338 1.2757 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8254 1.7475 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0412 1.2041 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6536 2.8195 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 16 1 0\n 2 1 1 0\n 3 2 2 0\n 4 13 1 0\n 4 3 1 0\n 5 4 1 0\n 5 12 1 0\n 6 7 1 0\n 6 5 1 0\n 7 9 1 0\n 8 7 1 0\n 9 10 1 0\n 9 12 1 0\n 11 10 1 0\n 13 15 1 0\n 14 13 2 0\n 15 16 1 0\n 16 17 2 0\n 1 18 1 0\n 1 19 1 0\n 1 20 1 0\n 3 21 1 0\n 5 22 1 1\n 6 23 1 0\n 6 24 1 0\n 7 25 1 6\n 9 26 1 1\n 10 27 1 0\n 10 28 1 0\n 11 29 1 0\n 15 30 1 0\nM END\n" ]
CHEMBL100259::en1_A5:S;A7:R;A10:R;A12:S
CHEMBL100259
1
1
40
[ "\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 5.0231 0.2788 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9755 -0.1448 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5642 -0.4854 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3428 -0.7313 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3826 -0.3917 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0927 -0.6868 0.8586 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7369 0.6783 0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5843 0.8539 -0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5439 1.7340 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1846 3.1254 0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0165 -0.3294 -0.8210 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2533 -0.7319 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8480 -1.3354 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4891 -2.4768 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7472 -0.0464 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6376 0.4178 -2.0013 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1060 0.2580 -1.0092 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3810 -0.6923 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1648 -1.1325 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1227 -1.3441 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0503 1.5812 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3534 1.7801 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9898 1.1991 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3159 3.0939 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1078 -0.2224 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2858 -0.8942 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3429 -1.5543 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3769 -2.3386 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3006 0.8214 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 5 6 1 0\n 5 4 1 0\n 6 7 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 1 0\n 11 13 1 0\n 11 12 1 0\n 11 8 1 0\n 13 14 1 0\n 13 6 1 0\n 15 5 1 0\n 16 15 2 0\n 17 15 1 0\n 17 2 1 0\n 3 18 1 0\n 4 19 1 0\n 6 20 1 1\n 8 21 1 6\n 9 22 1 0\n 9 23 1 0\n 10 24 1 0\n 11 25 1 6\n 12 26 1 0\n 13 27 1 6\n 14 28 1 0\n 17 29 1 0\nM END\n" ]
CHEMBL1013::en1_A1:R;A5:S;A17:R
CHEMBL1013
1
3
41
[ "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.2338 2.3741 -1.9247 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4098 1.7194 -0.7876 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9716 1.8922 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7293 2.1454 -2.4225 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1979 1.5054 -0.5325 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2811 1.3095 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1988 1.5330 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2947 2.0686 1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5812 0.1637 0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3081 -0.7078 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3793 -0.3040 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5714 -0.7783 3.0617 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9924 0.7734 1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1160 -1.9982 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7547 -3.5173 1.5848 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1970 -2.4459 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9323 -1.3577 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8537 0.0186 -0.8173 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0218 0.5335 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5954 -0.6325 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0591 -1.8491 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7002 -2.1722 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8380 -1.0385 1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3770 0.2678 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2586 2.7628 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6666 1.6693 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5342 2.7542 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5655 1.2732 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2019 2.2064 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7661 1.1935 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4811 -3.2357 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4776 -2.8332 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3988 -1.1514 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6207 -1.6336 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1959 -0.3950 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2393 -0.3360 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0284 -2.6581 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6999 -3.1308 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1116 -1.0546 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5423 1.2346 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 7 1 0\n 7 8 2 0\n 9 7 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 13 11 1 0\n 14 10 2 0\n 14 15 1 0\n 16 14 1 0\n 17 16 1 0\n 18 6 1 0\n 18 17 1 0\n 18 9 1 0\n 19 24 2 0\n 20 21 2 0\n 20 19 1 0\n 21 22 1 0\n 22 23 2 0\n 24 23 1 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 6\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.3150 2.3878 -1.9100 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5527 1.9006 -0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0598 1.7325 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8274 1.8992 -2.6313 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1839 1.3270 -0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0214 0.6293 -0.7723 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4262 1.2190 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5611 2.0724 0.5799 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4571 -0.3042 0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2039 -0.9389 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3921 -0.4203 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7908 -0.7231 3.1357 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9576 0.2778 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5088 -2.1737 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2050 -3.3434 2.6336 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4259 -2.5244 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4982 -1.5717 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3163 -0.6876 -0.5051 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8209 0.5685 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9276 -0.5347 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4819 -1.8891 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8329 -1.7779 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9689 -0.8234 1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5222 0.4904 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3291 2.8038 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5936 1.5403 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4619 2.6256 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5178 1.2998 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9773 1.2659 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7797 0.6999 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5760 -3.1626 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4202 -3.4719 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0041 -0.8847 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4481 -1.9448 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3789 -1.5496 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4110 -0.6577 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2035 -2.5993 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1217 -2.9211 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3697 -0.7048 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5839 1.4897 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 7 1 0\n 7 8 2 0\n 9 7 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 13 11 1 0\n 14 10 2 0\n 14 15 1 0\n 16 14 1 0\n 17 16 1 0\n 18 6 1 0\n 18 17 1 0\n 18 9 1 0\n 19 24 2 0\n 20 21 2 0\n 20 19 1 0\n 21 22 1 0\n 22 23 2 0\n 24 23 1 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 6\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.3604 2.3780 -1.8755 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4746 2.0493 -0.9055 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0335 1.9465 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8136 2.5244 -2.3925 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2561 1.4829 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2126 1.4398 -0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9190 1.0736 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3796 1.4385 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5710 -0.1747 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3473 -1.2147 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0831 -1.1219 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6447 -1.9798 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5797 0.1335 1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7488 -2.4935 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4850 -3.6578 0.3946 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7137 -2.4316 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7004 -1.2851 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7551 0.0262 -1.1907 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7549 0.4892 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7100 -0.6519 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8265 -1.8792 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4291 -2.3117 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6484 -1.1437 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3928 0.2902 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3072 2.7823 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7327 1.6610 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6398 2.6795 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5386 1.0202 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4892 2.1343 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2802 0.4914 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1877 -3.2878 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3261 -2.5550 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3013 -1.1348 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3144 -1.1294 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1938 -0.1076 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1482 -0.4658 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7578 -2.6527 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6636 -3.1348 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1390 -1.3300 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5896 1.1879 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 7 1 0\n 7 8 2 0\n 9 7 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 13 11 1 0\n 14 10 2 0\n 14 15 1 0\n 16 14 1 0\n 17 16 1 0\n 18 6 1 0\n 18 17 1 0\n 18 9 1 0\n 19 24 2 0\n 20 21 2 0\n 20 19 1 0\n 21 22 1 0\n 22 23 2 0\n 24 23 1 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 6\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n" ]
CHEMBL100259::en2_A5:R;A7:S;A10:R;A12:S
CHEMBL100259
2
1
44
[ "\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.1542 1.3046 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9274 0.8000 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7120 1.3342 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4196 0.8775 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2223 0.1997 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0320 -0.3559 1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9166 0.8568 0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0529 0.3063 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4628 0.0393 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6566 1.1699 1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6638 -0.7693 -0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1843 -0.2643 -2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6098 -1.4325 -0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5002 -2.0013 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2458 -0.3742 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3929 -0.8480 2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4399 0.1867 1.0252 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7253 1.9672 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4173 1.1558 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0951 -0.7409 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3963 1.2429 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2609 -0.9692 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2669 -0.0540 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4058 0.7275 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5156 -1.4954 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3017 0.2742 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9157 -2.2019 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0819 -2.3372 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3066 0.1074 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 17 1 0\n 3 4 2 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 5 15 1 0\n 7 6 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 13 1 0\n 11 8 1 0\n 12 11 1 0\n 13 6 1 0\n 14 13 1 0\n 15 16 2 0\n 17 15 1 0\n 3 18 1 0\n 4 19 1 0\n 6 20 1 1\n 8 21 1 6\n 9 22 1 0\n 9 23 1 0\n 10 24 1 0\n 11 25 1 6\n 12 26 1 0\n 13 27 1 1\n 14 28 1 0\n 17 29 1 0\nM END\n" ]
CHEMBL1013::en0_A1:S;A5:S;A17:R
CHEMBL1013
0
2
45
[ "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.6515 -1.2826 -1.8338 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6346 -1.3002 -0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3831 -0.6028 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3898 -0.5715 -2.7556 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4529 -0.2703 -0.9109 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8194 0.2332 -1.0448 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6156 1.2705 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3157 1.9626 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5671 0.3933 -0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8271 0.2959 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5634 1.4421 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1924 1.5019 1.7852 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3330 2.5279 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4207 -0.9790 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7496 -1.5632 1.0813 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8178 -2.2073 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0461 -1.9594 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0737 -0.4939 -1.2972 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2070 -0.1467 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1233 1.1290 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5643 2.0819 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8403 1.5135 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6441 0.2285 2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2043 -0.6393 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7152 -1.4540 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6207 -2.0118 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4854 -1.9740 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5409 -0.4547 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2548 0.7544 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7777 3.4048 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7363 -2.9945 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0600 -2.5594 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6161 -1.8740 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9103 -2.7803 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4219 -0.9847 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0557 1.6294 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8042 3.1943 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8242 2.2816 3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6230 0.0118 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1029 -1.5900 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 7 1 0\n 7 8 2 0\n 9 7 1 0\n 9 10 1 0\n 10 14 2 0\n 10 11 1 0\n 11 12 2 0\n 13 11 1 0\n 14 15 1 0\n 16 14 1 0\n 17 16 1 0\n 18 6 1 0\n 18 17 1 0\n 18 9 1 0\n 19 24 1 0\n 20 19 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 6\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.8662 -1.2111 -1.9564 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7919 -1.2819 -0.9157 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4750 -0.5083 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4249 -0.4837 -2.7694 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6018 -0.1135 -0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7558 0.5316 -1.2169 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3538 1.4657 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0304 2.6159 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7266 0.7145 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5430 0.7970 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2147 2.0587 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8273 2.3656 2.1406 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2828 2.8942 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0160 -0.5626 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4628 -0.7150 2.0656 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2524 -1.7840 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8689 -1.5040 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9510 -0.3429 -0.8227 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1975 -0.1586 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3842 1.1024 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7354 1.8341 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7406 1.3695 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6606 0.0156 2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2677 -0.7785 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6859 -1.3833 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6955 -1.9786 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5442 -2.1533 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7432 -0.0106 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4308 0.5678 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5934 3.7703 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2901 -2.4893 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0036 -2.1696 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2106 -1.3030 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4295 -2.4587 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3090 -0.9858 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1640 1.6995 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9395 3.1441 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1283 2.1759 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7015 -0.3405 3.4760 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1530 -1.7561 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 7 1 0\n 7 8 2 0\n 9 7 1 0\n 9 10 1 0\n 10 14 2 0\n 10 11 1 0\n 11 12 2 0\n 13 11 1 0\n 14 15 1 0\n 16 14 1 0\n 17 16 1 0\n 18 6 1 0\n 18 17 1 0\n 18 9 1 0\n 19 24 1 0\n 20 19 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 6\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n" ]
CHEMBL1029::en4_A6:S;A8:S;A10:S;A12:S
CHEMBL1029
4
1
47
[ "\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -4.5367 -0.7908 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9847 -1.2254 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4397 0.0248 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8753 -0.2188 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0040 -0.0799 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6369 -1.4077 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9433 -1.3147 -0.7332 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5619 -2.7946 -0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0888 -0.3925 0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.9273 -0.8506 0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1405 0.8345 0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.9705 2.0327 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8299 1.0905 -0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0642 2.1916 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7299 3.2288 0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6712 -0.7781 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5766 0.1010 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9548 -1.5361 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1512 -0.9712 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9016 -2.0986 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9407 -0.0934 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3576 0.8546 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6945 -1.2787 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6294 0.5536 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8917 -1.4217 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0154 -2.1119 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7780 -1.1196 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7824 -2.8588 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5541 0.2140 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5029 -0.7956 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8686 0.6132 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2407 2.1363 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9770 1.3454 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1858 2.1759 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0478 1.7198 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7689 3.7574 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 0\n 4 3 1 0\n 4 5 1 0\n 5 13 1 0\n 5 6 1 0\n 7 8 1 0\n 7 9 1 0\n 7 6 1 0\n 9 11 1 0\n 9 10 1 0\n 12 11 1 0\n 13 11 1 0\n 13 14 1 0\n 14 15 1 0\n 1 16 1 0\n 1 17 1 0\n 1 18 1 0\n 2 19 1 0\n 2 20 1 0\n 3 21 1 0\n 3 22 1 0\n 4 23 1 0\n 4 24 1 0\n 6 25 1 0\n 6 26 1 0\n 7 27 1 6\n 8 28 1 0\n 9 29 1 6\n 10 30 1 0\n 11 31 1 1\n 12 32 1 0\n 13 33 1 6\n 14 34 1 0\n 14 35 1 0\n 15 36 1 0\nM END\n" ]
CHEMBL1013::en2_A1:S;A5:R;A17:R
CHEMBL1013
2
3
48
[ "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.5634 1.5935 -2.5326 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7385 1.2027 -1.1909 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2355 1.2614 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7368 0.8491 -2.5738 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3120 1.5548 -0.6336 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0149 1.2216 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.9070 2.0743 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1590 2.9943 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5535 0.7001 0.9691 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6233 0.3589 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1533 1.1848 2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3436 1.3771 2.7662 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2490 1.8358 3.1775 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9676 -0.8538 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4918 -1.7696 1.9803 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2193 -1.7531 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6286 -0.9828 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6290 0.0206 0.0383 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9357 0.1713 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8243 0.1805 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1265 -0.9007 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7880 -2.2620 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1807 -2.3183 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8823 -1.1442 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3458 1.8195 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9756 2.4415 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9027 2.3915 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7001 1.9500 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1255 1.5970 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4406 2.4267 4.0993 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1516 -2.1757 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8238 -2.6160 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8952 -1.6275 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9434 -0.3823 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8921 -0.9087 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9393 1.3116 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5267 -0.7713 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3963 -3.1235 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1462 -3.1491 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3511 -1.1179 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 18 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 14 10 2 0\n 14 15 1 0\n 16 14 1 0\n 17 18 1 0\n 17 16 1 0\n 18 9 1 0\n 19 20 2 0\n 20 21 1 0\n 22 21 2 0\n 23 22 1 0\n 24 19 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.3487 1.6650 -2.6552 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5812 1.2210 -1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1870 1.1523 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7092 0.9194 -2.6829 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2878 1.0912 -0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0366 1.1920 -0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0273 1.5481 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1705 2.6206 1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3249 0.1710 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7832 -0.1798 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3171 0.3556 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3777 0.6056 2.5543 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2560 0.6754 3.1752 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2715 -1.2685 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6241 -2.0387 0.7893 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7385 -1.7634 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7196 -0.8130 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7781 -0.2578 -0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0537 0.2780 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7116 0.3639 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2035 -0.8157 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1991 -2.0358 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4339 -2.2299 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9891 -1.1128 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3751 1.8902 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9007 2.4747 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7239 2.2619 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7325 1.3349 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9917 1.6208 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5667 1.0225 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4239 -2.1514 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0076 -2.6210 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1255 -1.4247 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3104 -0.0767 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2141 -1.1849 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9299 1.5543 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6702 -0.4248 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4814 -2.7477 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3879 -3.1848 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4389 -1.1749 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 18 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 14 10 2 0\n 14 15 1 0\n 16 14 1 0\n 17 18 1 0\n 17 16 1 0\n 18 9 1 0\n 19 20 2 0\n 20 21 1 0\n 22 21 2 0\n 23 22 1 0\n 24 19 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.4368 1.5974 -2.4834 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6737 1.5326 -1.3088 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1758 1.1175 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6879 0.6553 -2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2194 1.5550 -0.5191 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1142 1.2906 -0.8548 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2248 2.1455 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1054 3.2757 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6381 1.0660 0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6422 0.8687 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5484 2.0043 2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5608 2.0026 2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5631 3.0264 2.2680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3471 -0.5400 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7700 -0.5873 1.9711 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6788 -1.4369 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8044 -1.0633 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7858 0.1334 0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1964 0.2064 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5920 0.2870 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2387 -0.7208 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0498 -2.1496 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4759 -2.1997 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9729 -0.9887 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2972 1.8390 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9095 2.4331 -3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7946 2.3948 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6630 1.8955 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8444 1.1393 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8159 4.0065 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3293 -2.0753 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0346 -2.1563 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8954 -1.6242 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1388 -0.4262 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0247 -0.6848 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8228 1.2680 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5867 -0.5257 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4228 -2.7975 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3080 -3.1798 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5001 -1.0595 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 19 1 0\n 3 2 1 0\n 3 5 1 0\n 4 3 2 0\n 6 5 1 0\n 6 18 1 0\n 6 7 1 0\n 7 8 2 0\n 7 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 2 0\n 11 13 1 0\n 14 10 2 0\n 14 15 1 0\n 16 14 1 0\n 17 18 1 0\n 17 16 1 0\n 18 9 1 0\n 19 20 2 0\n 20 21 1 0\n 22 21 2 0\n 23 22 1 0\n 24 19 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n" ]
CHEMBL100259::en0_A5:R;A7:R;A10:R;A12:S
CHEMBL100259
0
1
51
[ "\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5070 1.3848 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6122 0.7111 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5756 0.1366 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4773 -0.3375 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3055 -0.0231 -0.5381 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0017 -0.6399 -0.7517 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9717 0.5272 -1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2138 -0.0683 -0.5352 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6580 1.1888 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1846 2.2687 -0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9470 -1.1475 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8292 -0.7955 1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5515 -1.7257 -0.2406 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1587 -2.1302 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3187 0.4544 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0233 0.8436 1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5498 1.0260 1.3897 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5765 -0.0606 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5856 -0.9156 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2086 -1.0514 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8808 -0.2875 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5341 0.7826 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9500 1.6384 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6865 2.9269 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7765 -1.8758 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2751 -1.4845 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7606 -2.5451 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1626 -1.9333 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4716 1.7467 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0\n 2 17 1 0\n 3 2 1 0\n 4 3 2 0\n 4 5 1 0\n 5 15 1 0\n 6 5 1 0\n 6 13 1 0\n 7 6 1 0\n 7 8 1 0\n 8 9 1 0\n 8 11 1 0\n 10 9 1 0\n 11 12 1 0\n 13 11 1 0\n 13 14 1 0\n 15 17 1 0\n 15 16 2 0\n 3 18 1 0\n 4 19 1 0\n 6 20 1 6\n 8 21 1 6\n 9 22 1 0\n 9 23 1 0\n 10 24 1 0\n 11 25 1 1\n 12 26 1 0\n 13 27 1 6\n 14 28 1 0\n 17 29 1 0\nM END\n" ]
CHEMBL105::en0_A2:S;A3:S;A21:R;A23:R
CHEMBL105
0
1
52
[ "\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -3.6121 -0.3040 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1469 -0.4114 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1979 -0.6865 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4635 0.3909 0.8066 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0158 1.8601 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3456 1.8512 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1602 3.0515 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3204 2.8020 1.4991 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7400 3.5969 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0256 0.3866 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1275 -0.6776 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4804 -1.0270 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6260 -2.0139 -1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4948 -0.2339 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0248 -0.8008 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1876 0.7712 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4704 1.4877 0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0555 1.2038 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1144 2.0650 1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1170 -1.3419 -0.8947 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2212 -2.6760 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9687 -3.2720 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4614 -2.7785 1.2900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6691 -1.9803 0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5715 -0.3433 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9840 0.6557 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8542 -1.1208 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6161 0.3209 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3111 2.6382 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2358 1.9947 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0575 3.7016 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3841 2.0972 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5705 -0.9113 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6702 -1.5700 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3551 0.1592 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1288 2.3982 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4864 1.4232 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9410 -2.8328 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6101 -3.1484 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4836 -4.0232 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7325 -3.1845 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5686 -1.4619 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 1 6\n 3 24 1 0\n 3 4 1 0\n 5 4 1 0\n 5 6 1 0\n 7 6 1 0\n 7 8 1 0\n 9 7 2 0\n 10 18 1 0\n 10 4 1 0\n 11 10 2 0\n 12 14 1 0\n 12 11 1 0\n 13 12 2 0\n 14 16 2 0\n 15 14 1 0\n 16 17 1 0\n 16 18 1 0\n 18 19 2 0\n 20 11 1 0\n 20 3 1 0\n 21 20 1 0\n 21 22 1 0\n 22 24 1 0\n 22 23 1 0\n 24 23 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 4 28 1 1\n 5 29 1 0\n 5 30 1 0\n 8 31 1 0\n 8 32 1 0\n 15 33 1 0\n 15 34 1 0\n 15 35 1 0\n 17 36 1 0\n 17 37 1 0\n 21 38 1 0\n 21 39 1 0\n 22 40 1 1\n 23 41 1 0\n 24 42 1 1\nM END\n" ]
CHEMBL1013::en4_A1:S;A5:S;A17:S
CHEMBL1013
4
4
53
[ "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 2.9125 -0.6084 -2.6017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8128 -1.4061 -1.1841 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4009 -1.7316 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1984 -2.9382 -1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5749 -0.7143 -1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9150 -1.1220 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8584 -0.0856 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8491 0.0758 -2.9659 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4525 0.0094 -0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8461 0.4781 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7270 1.1127 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2545 2.2175 -1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7186 0.3651 -2.7034 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4774 0.1176 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9047 0.3362 1.2536 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8069 -0.7469 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4224 -1.6193 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7183 -0.5231 0.2638 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3479 -0.2358 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7418 0.8914 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1357 1.8100 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8890 1.3501 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2133 0.1914 2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8233 -0.6362 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4088 0.3399 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7781 -1.0416 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5734 -1.9327 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8910 0.2907 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6553 -2.0327 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3125 -0.4825 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2163 -0.0023 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2588 -1.5555 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8901 -2.0460 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1513 -2.4695 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1806 -0.2130 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0932 1.3131 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7576 2.8146 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8268 2.0844 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7837 0.0624 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3427 -1.4814 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 19 1 0\n 3 5 1 0\n 4 3 2 0\n 5 6 1 0\n 6 18 1 0\n 7 6 1 0\n 7 9 1 0\n 8 7 2 0\n 9 10 1 0\n 9 18 1 0\n 10 14 2 0\n 11 12 2 0\n 11 10 1 0\n 13 11 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 17 1 0\n 19 24 1 0\n 20 19 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 6\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.1088 -0.5454 -2.5887 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9403 -1.2464 -1.2635 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3029 -1.6501 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1361 -2.6750 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6547 -0.6638 -0.7616 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7455 -0.8839 -0.2865 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7042 0.1252 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1071 0.2406 -1.8698 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1116 0.3409 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6041 0.6907 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5493 1.3994 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9906 2.4862 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7210 0.7887 -0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6418 0.2657 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9614 0.9276 3.1150 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5527 -0.4077 3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7477 -1.2311 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0414 -0.3782 1.1586 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3698 -0.2744 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9721 0.7890 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3468 1.7074 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1233 1.4447 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1974 0.3200 2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8644 -0.6567 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4314 0.2730 -2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8124 -1.2770 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6090 -2.0580 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9225 0.3962 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7198 -1.8331 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2929 -0.1239 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8530 0.0569 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1332 -1.0550 3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8867 -1.7510 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3159 -2.1102 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6129 0.1218 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2438 1.2242 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8726 2.6558 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3224 2.0300 2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1536 -0.1608 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2867 -1.4978 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 19 1 0\n 3 5 1 0\n 4 3 2 0\n 5 6 1 0\n 6 18 1 0\n 7 6 1 0\n 7 9 1 0\n 8 7 2 0\n 9 10 1 0\n 9 18 1 0\n 10 14 2 0\n 11 12 2 0\n 11 10 1 0\n 13 11 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 17 1 0\n 19 24 1 0\n 20 19 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 6\n 5 28 1 0\n 6 29 1 1\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 2.9937 -0.5947 -2.5870 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9557 -1.2249 -1.2647 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5209 -1.8868 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4364 -3.0876 -1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4859 -0.9829 -1.0805 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7938 -1.5926 -0.8689 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1212 -0.8740 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9460 -1.0576 -3.2294 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6577 -0.5384 -0.9915 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1201 -0.1017 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9668 0.0546 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7309 0.9049 -1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7608 -1.0525 -2.7307 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4140 -0.1320 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0345 0.1625 0.9100 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6883 -0.3240 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3932 -1.4000 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6358 -0.6516 0.1398 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8942 -0.2745 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5697 1.0481 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8269 1.8027 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2974 1.6173 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8742 0.1493 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7282 -0.6323 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4793 0.3810 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7050 -1.1706 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6816 -2.0369 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7311 -0.0642 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4730 -2.3809 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0310 -1.7686 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0662 0.4378 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9970 -1.1482 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5997 -1.4342 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6219 -2.3891 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1327 -0.0512 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7555 1.1826 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9990 2.9984 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3447 2.1168 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5786 0.0118 3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3385 -1.5438 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 19 1 0\n 3 5 1 0\n 4 3 2 0\n 5 6 1 0\n 6 18 1 0\n 7 6 1 0\n 7 9 1 0\n 8 7 2 0\n 9 10 1 0\n 9 18 1 0\n 10 14 2 0\n 11 12 2 0\n 11 10 1 0\n 13 11 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 17 1 0\n 19 24 1 0\n 20 19 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 1\n 5 28 1 0\n 6 29 1 1\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n", "\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.1070 -0.5601 -2.5298 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8703 -1.1944 -1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3328 -1.6225 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0956 -2.7418 -1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6405 -0.6984 -0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7994 -1.0092 -0.5968 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7893 0.3726 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7967 1.0913 -1.8913 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3019 0.1261 0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4057 0.6297 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3430 1.5893 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9012 2.3550 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4678 1.4617 -0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8578 -0.1732 2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1847 0.1396 3.1843 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8915 -1.3370 2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0453 -1.8350 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4937 -0.6983 1.0638 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2230 -0.3686 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8033 0.9787 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1604 1.9065 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0816 1.3322 2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5287 0.2103 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1343 -0.7246 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3604 0.2243 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7779 -1.1279 -3.2307 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4000 -2.2407 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1766 0.2800 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7000 -1.6260 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9893 0.8284 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2276 -0.9649 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7085 -2.0035 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4005 -2.6409 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6199 -2.4541 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6496 -0.5400 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7960 1.1416 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4264 2.8802 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3803 2.1221 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5310 -0.1513 3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7570 -1.7670 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 19 1 0\n 3 5 1 0\n 4 3 2 0\n 5 6 1 0\n 6 18 1 0\n 7 6 1 0\n 7 9 1 0\n 8 7 2 0\n 9 10 1 0\n 9 18 1 0\n 10 14 2 0\n 11 12 2 0\n 11 10 1 0\n 13 11 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 17 1 0\n 19 24 1 0\n 20 19 2 0\n 20 21 1 0\n 21 22 2 0\n 22 23 1 0\n 24 23 2 0\n 1 25 1 0\n 1 26 1 0\n 2 27 1 6\n 5 28 1 0\n 6 29 1 6\n 13 30 1 0\n 16 31 1 0\n 16 32 1 0\n 17 33 1 0\n 17 34 1 0\n 18 35 1 1\n 20 36 1 0\n 21 37 1 0\n 22 38 1 0\n 23 39 1 0\n 24 40 1 0\nM END\n" ]
End of preview. Expand in Data Studio

3DCS Datasets

This repository hosts multiple 3DCS datasets under separate configs.

Configs

  • chirality: keys, enantiomers, and MolBlocks with 3D coordinates
  • traj_frames: per-frame MolBlocks for trajectory data
  • traj_energies: per-trajectory energy arrays
  • rotation: rotation conformers with MolBlocks and torsion angles

Usage 

from datasets import load_dataset

chirality = load_dataset("EscheWang/3dcs", name="chirality")
rotation = load_dataset("EscheWang/3dcs", name="rotation")
Downloads last month
61
Size of downloaded dataset files:
7.98 GB
Size of the auto-converted Parquet files:
7.98 GB
Number of rows:
2,574,680