key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5 values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
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"
] |
CHEMBL107::en1_A22:S | CHEMBL107 | 1 | 1 | 57 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -5.4628 -2.4549 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9396 -1.3927 0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6109 -0.8348 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6325 -1.5577 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2915 -1.0878 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9292 -0.0144 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8388 0.8042 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3905 1.7264 -1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9883 1.5499 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0435 0.3430 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0000 0.9507 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3038 2.3265 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5253 0.6061 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4968 1.9622 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7703 2.6020 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6788 2.6291 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9424 3.5233 0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7225 4.8213 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4076 1.5121 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0116 1.6154 -1.5900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7756 0.1814 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7177 -0.3762 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4845 -1.7843 0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5335 -2.5565 0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5487 -3.5553 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8414 -4.1382 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5183 -3.7304 -1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0641 -1.7593 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4598 -1.8588 2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3243 -2.4537 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3545 -2.5946 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5537 -3.3640 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0185 -2.4953 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4980 0.9045 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0402 1.1486 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8773 2.6740 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2013 2.3610 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7054 2.8882 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3621 2.5922 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3832 2.4488 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5592 3.7600 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7179 4.6213 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5082 5.4506 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6754 5.1649 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2465 -0.6182 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6372 -2.2503 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4668 -2.2293 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2870 -4.5409 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6460 -5.3432 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4126 -3.5555 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5252 -2.6443 2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2846 -0.8539 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9378 -1.7578 3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7051 -2.9856 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 3 4 2 0\n 4 5 1 0\n 5 29 1 0\n 6 13 1 0\n 6 5 2 0\n 7 6 1 0\n 8 7 1 0\n 9 8 1 0\n 10 7 2 0\n 10 3 1 0\n 11 12 1 0\n 11 10 1 0\n 13 14 2 0\n 14 15 1 0\n 16 17 1 0\n 16 15 2 0\n 17 18 1 0\n 19 21 1 0\n 19 16 1 0\n 20 19 2 0\n 21 22 2 0\n 22 23 1 0\n 22 13 1 0\n 23 28 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 27 25 2 0\n 28 29 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 4 33 1 0\n 9 34 1 0\n 9 35 1 0\n 9 36 1 0\n 12 37 1 0\n 12 38 1 0\n 12 39 1 0\n 14 40 1 0\n 15 41 1 0\n 18 42 1 0\n 18 43 1 0\n 18 44 1 0\n 21 45 1 0\n 23 46 1 6\n 24 47 1 0\n 26 48 1 0\n 26 49 1 0\n 26 50 1 0\n 28 51 1 0\n 28 52 1 0\n 29 53 1 0\n 29 54 1 0\nM END\n"
] |
CHEMBL107::en0_A22:R | CHEMBL107 | 0 | 1 | 58 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 5.5600 -0.7674 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9431 0.0797 -0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6093 0.2506 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9478 -0.7542 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5830 -0.6770 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8188 0.1697 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5469 1.3556 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9151 2.1451 0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1632 2.1313 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0571 1.2894 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6411 2.2143 0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5228 3.1237 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5744 0.3911 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1933 1.6244 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3371 1.9323 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4912 1.8302 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3815 2.3411 0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9111 3.4650 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9031 0.7921 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5256 0.8324 2.5560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4786 -0.4796 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3453 -0.8396 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2360 -2.2359 -0.3605 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9825 -3.1339 0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0097 -3.8742 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5514 -4.6585 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5402 -3.6713 -0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1411 -2.5743 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8220 -1.7840 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1460 -1.4054 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9945 -1.2989 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5870 -0.4767 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4209 -1.5571 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2152 1.2008 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0701 1.9403 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6028 3.1791 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3140 3.6210 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9809 2.3799 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8415 3.8659 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4054 2.3343 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7901 2.8999 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3661 4.3461 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1143 3.7943 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7485 2.8671 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2275 -1.3796 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8207 -2.1925 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5508 -3.1517 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2517 -4.4748 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6906 -4.9677 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2213 -5.6656 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7310 -2.5496 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0583 -3.6235 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1495 -1.5421 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4867 -2.4937 -2.4073 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 10 2 0\n 4 5 2 0\n 4 3 1 0\n 5 6 1 0\n 6 13 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 1 0\n 10 7 1 0\n 10 11 1 0\n 12 11 1 0\n 13 22 1 0\n 14 15 1 0\n 14 13 2 0\n 15 16 2 0\n 16 17 1 0\n 16 19 1 0\n 18 17 1 0\n 19 20 2 0\n 21 19 1 0\n 22 21 2 0\n 23 22 1 0\n 23 24 1 0\n 25 24 1 0\n 25 26 1 0\n 27 25 2 0\n 28 23 1 0\n 29 5 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 1 32 1 0\n 4 33 1 0\n 9 34 1 0\n 9 35 1 0\n 9 36 1 0\n 12 37 1 0\n 12 38 1 0\n 12 39 1 0\n 14 40 1 0\n 15 41 1 0\n 18 42 1 0\n 18 43 1 0\n 18 44 1 0\n 21 45 1 0\n 23 46 1 6\n 24 47 1 0\n 26 48 1 0\n 26 49 1 0\n 26 50 1 0\n 28 51 1 0\n 28 52 1 0\n 29 53 1 0\n 29 54 1 0\nM END\n"
] |
CHEMBL1069::en0_A25:S | CHEMBL1069 | 0 | 3 | 59 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 3.4331 5.6972 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6566 3.9827 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8578 3.5561 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1371 2.0059 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4256 1.3475 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8049 1.8613 -1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2571 0.0345 -0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4786 -0.8124 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2098 -0.9266 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5850 -1.9431 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9689 -2.1750 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5913 -1.1803 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9421 -1.4396 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0198 -1.9048 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1543 -2.2612 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8305 -1.8083 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5641 -1.2869 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3453 -1.0391 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2287 -0.6838 2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2175 -1.1727 2.4364 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5934 -0.4544 3.4593 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3272 0.2252 3.9260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4993 0.1890 3.3346 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9518 -0.1285 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5831 0.0835 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1816 -0.7992 0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1873 -1.5322 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7514 -2.6258 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5480 -0.8598 -1.6881 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5205 -1.8094 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5834 -0.9669 1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8135 -3.1359 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5539 6.0115 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2700 6.0589 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6828 5.8997 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3829 3.8593 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9567 3.9395 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0795 3.8989 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7902 3.7934 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1757 1.8611 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6634 1.7416 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9621 -1.5652 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4903 -0.0155 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2413 -2.8503 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6778 -3.1065 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6501 -2.3942 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9902 -2.4281 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6871 -1.9960 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0357 -1.1117 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6188 0.8086 3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3969 0.7496 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1418 1.0893 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5861 -0.2616 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0721 -0.0683 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2909 -2.2407 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8482 -1.1723 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6386 0.0318 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5854 -1.4075 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5280 -3.7242 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8419 -2.6634 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3902 -3.5578 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 3 4 1 0\n 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 26 1 0\n 8 9 1 0\n 8 7 1 0\n 9 25 2 0\n 10 11 2 0\n 10 9 1 0\n 11 12 1 0\n 12 13 1 0\n 12 24 2 0\n 13 18 2 0\n 14 15 2 0\n 14 13 1 0\n 15 16 1 0\n 16 17 2 0\n 18 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 25 24 1 0\n 26 30 1 0\n 27 28 2 0\n 27 26 1 0\n 29 27 1 0\n 30 31 1 0\n 32 30 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 36 1 0\n 2 37 1 0\n 3 38 1 0\n 3 39 1 0\n 4 40 1 0\n 4 41 1 0\n 8 42 1 0\n 8 43 1 0\n 10 44 1 0\n 11 45 1 0\n 14 46 1 0\n 15 47 1 0\n 16 48 1 0\n 17 49 1 0\n 23 50 1 0\n 24 51 1 0\n 25 52 1 0\n 26 53 1 1\n 29 54 1 0\n 30 55 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 32 61 1 0\nM END\n",
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 3.6446 5.8460 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6479 4.0421 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9199 3.4734 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0363 1.9692 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2614 1.2137 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8356 1.9846 -1.6595 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2108 -0.0406 -0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4905 -0.6620 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0365 -0.8761 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6183 -2.0087 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9825 -2.1886 -1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7319 -1.2130 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0126 -1.4332 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1574 -1.5066 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2639 -1.5055 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6398 -1.6873 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7348 -1.4979 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4789 -1.4188 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3756 -1.5159 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0116 -2.2330 2.0672 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5943 -1.7882 3.1920 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3810 -1.0357 4.0260 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4143 -0.9001 3.3805 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1047 0.0507 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5895 0.1320 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2241 -0.9162 0.0875 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1096 -1.6640 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5650 -2.7016 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4343 -0.8809 -1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4254 -1.8512 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5158 -1.0656 2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6233 -2.9689 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6233 6.1123 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4561 6.2249 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5891 5.9912 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4482 3.8607 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9689 3.7317 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3955 4.0079 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8127 3.6780 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0532 1.7346 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6360 1.7101 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9808 -1.5925 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5580 -0.1018 -2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2243 -2.6821 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5439 -3.0716 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9952 -1.5099 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1742 -1.7214 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7857 -1.9056 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0269 -1.6405 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3779 -0.4598 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4753 0.6829 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1960 1.1758 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6167 -0.2527 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9772 -0.1707 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0796 -2.2631 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8560 -1.2110 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5832 0.1782 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3838 -1.3152 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1346 -3.4648 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8500 -2.5908 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3778 -3.4337 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 3 4 1 0\n 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 26 1 0\n 8 9 1 0\n 8 7 1 0\n 9 25 2 0\n 10 11 2 0\n 10 9 1 0\n 11 12 1 0\n 12 13 1 0\n 12 24 2 0\n 13 18 2 0\n 14 15 2 0\n 14 13 1 0\n 15 16 1 0\n 16 17 2 0\n 18 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 25 24 1 0\n 26 30 1 0\n 27 28 2 0\n 27 26 1 0\n 29 27 1 0\n 30 31 1 0\n 32 30 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 36 1 0\n 2 37 1 0\n 3 38 1 0\n 3 39 1 0\n 4 40 1 0\n 4 41 1 0\n 8 42 1 0\n 8 43 1 0\n 10 44 1 0\n 11 45 1 0\n 14 46 1 0\n 15 47 1 0\n 16 48 1 0\n 17 49 1 0\n 23 50 1 0\n 24 51 1 0\n 25 52 1 0\n 26 53 1 1\n 29 54 1 0\n 30 55 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 32 61 1 0\nM END\n",
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 3.7006 5.7200 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7025 4.1680 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0936 3.5139 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0332 1.9418 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2135 1.2812 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6826 1.9879 -1.5891 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1113 -0.0093 -0.7853 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5768 -0.6946 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0206 -1.0049 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3744 -2.1426 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9868 -2.5420 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5450 -1.7705 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1421 -2.1716 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8684 -2.4081 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0324 -2.8899 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4523 -2.9970 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5360 -2.6306 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2717 -2.2852 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2925 -1.9499 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0405 -2.4398 1.8431 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6137 -1.8415 3.1574 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4655 -1.4951 3.7702 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5945 -1.2276 3.0570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9602 -0.4016 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6586 -0.1340 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0047 -0.9116 0.0456 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.9204 -1.6398 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3459 -2.5964 -0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4773 -1.2145 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0907 -1.9068 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1046 -1.0791 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3996 -2.8332 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5216 6.1032 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4027 6.1915 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7499 5.8897 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4954 3.7774 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8825 3.8848 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2297 3.9654 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8639 3.7233 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1159 1.6818 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5897 1.5963 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9542 -1.5143 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3387 0.0714 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1480 -2.7830 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2942 -3.3564 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7544 -2.4571 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8045 -2.9924 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5804 -3.1687 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8995 -2.5796 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4158 -0.8479 3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7189 0.0952 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4047 0.7469 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3625 -0.0843 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0416 0.1147 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7156 -2.3197 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2458 -1.1859 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3435 0.2811 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0223 -1.2013 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9371 -3.6867 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5369 -2.5161 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0663 -3.5955 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 1 0\n 3 4 1 0\n 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 26 1 0\n 8 9 1 0\n 8 7 1 0\n 9 25 2 0\n 10 11 2 0\n 10 9 1 0\n 11 12 1 0\n 12 13 1 0\n 12 24 2 0\n 13 18 2 0\n 14 15 2 0\n 14 13 1 0\n 15 16 1 0\n 16 17 2 0\n 18 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 25 24 1 0\n 26 30 1 0\n 27 28 2 0\n 27 26 1 0\n 29 27 1 0\n 30 31 1 0\n 32 30 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 36 1 0\n 2 37 1 0\n 3 38 1 0\n 3 39 1 0\n 4 40 1 0\n 4 41 1 0\n 8 42 1 0\n 8 43 1 0\n 10 44 1 0\n 11 45 1 0\n 14 46 1 0\n 15 47 1 0\n 16 48 1 0\n 17 49 1 0\n 23 50 1 0\n 24 51 1 0\n 25 52 1 0\n 26 53 1 1\n 29 54 1 0\n 30 55 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 32 61 1 0\nM END\n"
] |
CHEMBL1062::en2_A3:S;A7:S;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 2 | 1 | 62 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.0187 -0.6354 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2408 0.1448 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5736 1.1773 2.3486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4099 0.2523 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3415 -0.6697 -0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6850 1.6180 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4063 2.3997 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3025 1.2876 -0.3252 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0725 1.4129 -0.8640 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6447 2.7981 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1978 2.9031 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8537 1.7283 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7681 1.7680 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4825 0.6388 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3420 0.4616 2.1403 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8127 -0.6553 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1096 -0.9132 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3700 0.4389 -0.7583 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5348 0.4041 -2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9544 0.1434 -0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3311 -0.4310 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1842 -1.0966 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0216 -0.1112 -0.2808 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0894 -0.6139 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0779 -0.5153 3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8771 -1.5687 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2349 -0.3621 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6990 -1.1564 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1806 2.3970 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4666 1.6271 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2839 3.4049 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4572 2.1808 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0789 1.7000 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2543 1.5502 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6552 2.6092 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1920 3.6989 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4663 3.7836 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4625 2.9303 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2218 2.8369 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7416 -0.6092 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3022 -1.4823 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5251 -1.6073 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1708 -0.8465 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8546 0.1477 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6073 1.4104 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0835 -0.4704 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6234 -0.4980 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4050 0.2281 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1135 -1.3721 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4093 -0.9511 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0469 -1.8693 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2518 -1.5888 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0471 -0.4205 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0322 -0.0903 -2.2236 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 6\n 4 2 1 0\n 6 4 1 0\n 7 6 1 0\n 7 8 1 0\n 8 23 1 0\n 9 20 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 16 14 1 0\n 17 16 1 0\n 18 19 1 6\n 18 20 1 0\n 18 12 1 0\n 18 17 1 0\n 20 21 1 0\n 22 21 1 0\n 23 24 1 6\n 23 4 1 0\n 23 22 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 5 28 1 0\n 6 29 1 0\n 6 30 1 0\n 7 31 1 0\n 7 32 1 0\n 8 33 1 1\n 9 34 1 6\n 10 35 1 0\n 10 36 1 0\n 11 37 1 0\n 11 38 1 0\n 13 39 1 0\n 16 40 1 0\n 16 41 1 0\n 17 42 1 0\n 17 43 1 0\n 19 44 1 0\n 19 45 1 0\n 19 46 1 0\n 20 47 1 6\n 21 48 1 0\n 21 49 1 0\n 22 50 1 0\n 22 51 1 0\n 24 52 1 0\n 24 53 1 0\n 24 54 1 0\nM END\n"
] |
CHEMBL1076903::en0_A10:S;A14:R | CHEMBL1076903 | 0 | 1 | 63 | [
"\n RDKit 3D\n\n 29 32 0 0 0 0 0 0 0 0999 V2000\n 4.2581 0.0322 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0504 -1.3176 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8673 -1.5843 -1.3040 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9778 -0.9703 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6688 -1.3933 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3645 -0.8354 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0859 0.4756 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1957 0.7657 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3998 0.1400 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5777 0.7335 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3207 0.8722 1.3590 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0160 1.8340 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9658 1.1616 -1.0604 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6200 -0.1648 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7208 -1.2308 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2992 -0.4483 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5811 0.3257 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9720 -1.5657 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5226 -2.3331 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3484 1.7128 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1480 1.3872 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9452 1.7841 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4377 2.6604 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6004 1.6664 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6065 -0.2087 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4387 -0.5610 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1093 -1.9955 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6861 -1.0112 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1262 -0.2248 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 2 0\n 2 1 1 0\n 3 2 2 0\n 3 4 1 0\n 4 9 2 0\n 5 4 1 0\n 5 6 2 0\n 6 15 1 0\n 6 7 1 0\n 7 8 2 0\n 7 11 1 0\n 9 10 1 0\n 9 8 1 0\n 11 16 1 0\n 12 11 1 0\n 13 12 1 0\n 14 13 1 0\n 14 15 1 0\n 15 16 1 0\n 1 17 1 0\n 2 18 1 0\n 5 19 1 0\n 8 20 1 0\n 11 21 1 1\n 12 22 1 0\n 12 23 1 0\n 13 24 1 0\n 14 25 1 0\n 14 26 1 0\n 15 27 1 1\n 16 28 1 0\n 16 29 1 0\nM END\n"
] |
CHEMBL1069::en1_A25:R | CHEMBL1069 | 1 | 4 | 64 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.5425 2.7766 1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8152 2.7914 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7354 1.9467 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0589 0.4978 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9084 0.4200 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7848 1.1844 -1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2242 -0.6427 -1.3151 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1876 -1.0140 -2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3498 -0.4588 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3570 -1.1982 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5188 -0.7697 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7147 0.6144 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0579 1.0624 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5118 2.2078 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9398 2.4231 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3593 1.9076 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1588 0.6967 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7791 0.3969 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3157 -0.8048 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8239 -1.1217 1.3657 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8970 -2.2197 2.0112 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1394 -2.8387 2.0782 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9843 -1.9544 1.6511 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5843 1.3734 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4028 0.9344 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3666 -1.7123 -0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7970 -2.9267 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0467 -3.7014 -1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0508 -3.1399 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1164 -2.0584 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8088 -0.8159 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2814 -3.4263 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1625 3.1903 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5067 1.6103 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3929 3.1592 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2241 4.0339 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6374 2.9324 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7365 1.8522 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9410 2.2539 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6945 0.3666 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9086 -0.1245 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4356 -0.2249 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0927 -1.9485 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0742 -2.3978 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2005 -1.4773 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9987 2.6211 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2955 3.5520 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5633 2.0995 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5492 0.0754 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7605 -1.9140 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7833 2.5407 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5164 1.6927 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2812 -1.6039 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5108 -3.9863 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3301 -2.2736 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8933 -1.0875 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1472 -0.5151 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5025 -0.1344 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1187 -3.0443 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3984 -3.7049 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6121 -4.0408 1.3158 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 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 26 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 18 2 0\n 14 15 2 0\n 14 13 1 0\n 15 16 1 0\n 16 17 2 0\n 18 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 24 12 1 0\n 25 24 2 0\n 26 30 1 0\n 27 29 1 0\n 27 26 1 0\n 28 27 2 0\n 30 32 1 0\n 30 31 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 36 1 0\n 2 37 1 0\n 3 38 1 0\n 3 39 1 0\n 4 40 1 0\n 4 41 1 0\n 8 42 1 0\n 8 43 1 0\n 10 44 1 0\n 11 45 1 0\n 14 46 1 0\n 15 47 1 0\n 16 48 1 0\n 17 49 1 0\n 23 50 1 0\n 24 51 1 0\n 25 52 1 0\n 26 53 1 1\n 29 54 1 0\n 30 55 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 32 61 1 0\nM END\n",
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.1200 2.8250 1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8384 2.9688 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5441 1.9317 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0294 0.6121 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8142 0.5782 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5753 1.4046 -1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9763 -0.6215 -1.2901 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7308 -0.6409 -2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3459 -0.2243 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4789 -0.8891 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6022 -0.4452 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6345 0.6369 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9030 1.0225 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7556 2.1547 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7170 2.6355 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0971 1.9489 2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5020 1.0441 2.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3955 0.5758 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4183 -0.6370 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1627 -0.8991 2.6716 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9248 -2.1225 3.2771 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0289 -2.6790 3.7641 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8207 -1.7700 3.3290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5948 1.5465 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5453 1.1515 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4090 -1.8096 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2293 -2.9785 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3835 -3.6128 -1.7854 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4704 -3.3327 -1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4863 -1.9358 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4550 -0.8222 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6863 -3.2459 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0340 3.2742 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2872 1.7376 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4439 3.1384 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2361 3.8999 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7756 2.7851 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5407 1.8966 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8562 2.2724 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7129 0.2859 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8111 -0.1378 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0533 -0.0022 -2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6782 -1.5768 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4368 -1.9912 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4476 -1.3152 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2905 2.8061 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4167 3.5673 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0158 2.3738 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7921 0.1126 3.6617 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0047 -1.9536 3.5582 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5921 2.7078 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4248 1.8691 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2435 -1.7696 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8497 -4.0963 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4295 -1.9649 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8267 -1.2379 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4175 -0.2197 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1229 -0.1107 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8740 -3.2918 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5532 -3.9981 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7698 -4.0235 1.4831 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 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 26 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 18 2 0\n 14 15 2 0\n 14 13 1 0\n 15 16 1 0\n 16 17 2 0\n 18 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 24 12 1 0\n 25 24 2 0\n 26 30 1 0\n 27 29 1 0\n 27 26 1 0\n 28 27 2 0\n 30 32 1 0\n 30 31 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 36 1 0\n 2 37 1 0\n 3 38 1 0\n 3 39 1 0\n 4 40 1 0\n 4 41 1 0\n 8 42 1 0\n 8 43 1 0\n 10 44 1 0\n 11 45 1 0\n 14 46 1 0\n 15 47 1 0\n 16 48 1 0\n 17 49 1 0\n 23 50 1 0\n 24 51 1 0\n 25 52 1 0\n 26 53 1 1\n 29 54 1 0\n 30 55 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 32 61 1 0\nM END\n",
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.3310 2.9254 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8239 2.8508 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6733 1.8640 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1432 0.4742 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0618 0.3046 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7335 1.3120 -2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2456 -0.7029 -1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1365 -0.8284 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2112 -0.3864 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3359 -1.2373 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5223 -0.7844 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5952 0.5754 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0065 1.0496 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6234 1.9780 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0944 2.5267 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5696 1.9153 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7508 1.1601 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4062 0.7010 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6864 -0.2555 1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5469 -0.4491 2.0279 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1460 -1.1681 2.8275 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1597 -1.6031 3.3277 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2823 -1.1247 2.7637 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4761 1.5415 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4370 0.9783 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2828 -1.8654 -0.3785 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8304 -3.0597 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1470 -3.7270 -1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1735 -3.1553 -0.9799 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1504 -2.1540 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8290 -0.9821 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4529 -3.3228 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0931 3.2911 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3206 1.7763 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4865 3.2506 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1588 4.0353 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6252 2.7246 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4126 1.9476 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9286 2.1419 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8033 0.2537 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9106 -0.1455 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3521 -0.2009 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0243 -1.9999 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1107 -2.1951 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3442 -1.4511 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1441 2.2329 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5469 3.0852 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4630 2.1438 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1180 0.7452 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1323 -1.4303 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7453 2.4423 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5270 1.7918 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2119 -1.6468 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6135 -4.0652 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4294 -2.3085 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8232 -1.2436 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1469 -0.4391 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6392 -0.1239 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4880 -2.8847 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3949 -3.7135 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6182 -3.9825 1.1557 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 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 26 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 18 2 0\n 14 15 2 0\n 14 13 1 0\n 15 16 1 0\n 16 17 2 0\n 18 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 24 12 1 0\n 25 24 2 0\n 26 30 1 0\n 27 29 1 0\n 27 26 1 0\n 28 27 2 0\n 30 32 1 0\n 30 31 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 36 1 0\n 2 37 1 0\n 3 38 1 0\n 3 39 1 0\n 4 40 1 0\n 4 41 1 0\n 8 42 1 0\n 8 43 1 0\n 10 44 1 0\n 11 45 1 0\n 14 46 1 0\n 15 47 1 0\n 16 48 1 0\n 17 49 1 0\n 23 50 1 0\n 24 51 1 0\n 25 52 1 0\n 26 53 1 1\n 29 54 1 0\n 30 55 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 32 61 1 0\nM END\n",
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -3.3524 2.8309 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7820 2.8924 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6305 1.9317 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9621 0.5463 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9299 0.4258 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9076 1.3115 -2.1702 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0971 -0.8612 -1.3434 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0636 -0.6099 -2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2435 -0.0686 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3274 -0.5251 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3960 0.0063 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3744 1.4038 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5336 2.0135 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0173 3.2253 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0864 3.7169 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5010 3.4702 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0546 2.0002 2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8145 1.5309 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4625 0.3443 2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1142 0.1034 2.2764 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9672 -1.0363 2.9476 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0588 -1.4447 3.5806 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9378 -0.6833 2.9317 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0652 2.2155 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0126 1.3693 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5005 -1.7815 -0.6701 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7510 -2.9433 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8779 -3.5382 -2.3444 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0012 -3.2307 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3817 -2.1730 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3086 -1.2726 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7271 -3.7137 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1810 3.1600 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0676 1.6908 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4499 3.2327 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0523 3.9452 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7156 2.9725 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7245 1.7800 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9119 2.2008 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6390 0.2508 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8637 -0.0392 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2284 -0.1910 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8147 -1.6463 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4695 -1.7764 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2394 -0.5109 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4435 3.4188 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5691 4.6470 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5687 3.6655 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4010 1.7594 3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8787 -0.4254 3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1480 3.1869 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8711 1.9109 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2104 -1.7857 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1817 -3.8247 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3947 -2.2032 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4283 -1.8069 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3246 -0.6862 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9379 -0.2558 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8582 -3.4643 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5750 -4.1470 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9216 -4.4398 0.8199 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 5 7 1 0\n 5 4 1 0\n 6 5 2 0\n 7 26 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 2 0\n 9 25 1 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 13 18 2 0\n 14 15 2 0\n 14 13 1 0\n 15 16 1 0\n 16 17 2 0\n 18 17 1 0\n 18 19 1 0\n 19 20 2 0\n 19 23 1 0\n 20 21 1 0\n 21 22 2 0\n 23 22 1 0\n 24 12 1 0\n 25 24 2 0\n 26 30 1 0\n 27 29 1 0\n 27 26 1 0\n 28 27 2 0\n 30 32 1 0\n 30 31 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 2 36 1 0\n 2 37 1 0\n 3 38 1 0\n 3 39 1 0\n 4 40 1 0\n 4 41 1 0\n 8 42 1 0\n 8 43 1 0\n 10 44 1 0\n 11 45 1 0\n 14 46 1 0\n 15 47 1 0\n 16 48 1 0\n 17 49 1 0\n 23 50 1 0\n 24 51 1 0\n 25 52 1 0\n 26 53 1 1\n 29 54 1 0\n 30 55 1 0\n 31 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 32 61 1 0\nM END\n"
] |
CHEMBL103::en4_A3:R;A6:R;A7:R;A16:R;A18:R;A21:S | CHEMBL103 | 4 | 1 | 68 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.5939 -1.2336 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9380 -0.1191 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9435 0.7833 2.6277 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3841 0.4726 0.3263 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9396 2.0100 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3565 1.8630 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1016 0.7865 -0.8638 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3402 0.1780 -0.8882 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5180 -0.0529 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9458 -0.6942 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8609 -0.4436 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9894 0.2854 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7967 0.6028 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9579 1.2238 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2383 -0.0593 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0119 -0.0610 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1781 -1.0054 0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7387 -2.3248 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5962 -0.8978 -0.1402 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1138 -0.9329 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5077 -1.0995 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2390 -0.5024 -0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5786 -1.4915 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9314 -1.6246 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1781 -2.0131 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6983 -1.0045 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1237 0.4294 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2211 2.5000 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4215 2.6415 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8512 1.8285 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9198 2.8957 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4685 0.7280 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8974 1.1320 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9471 0.8625 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1318 -0.6976 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5583 -0.3684 -3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6553 -1.8054 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4741 0.4477 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7044 0.9288 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7930 -0.8054 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3940 1.0141 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5341 -0.4009 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8636 -2.5818 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8286 -2.6343 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2128 -3.1067 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4253 -1.9846 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1740 0.1884 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4394 -1.7885 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9271 -0.8638 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4608 -2.0952 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6775 -2.3282 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7029 -1.4056 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2772 -1.1650 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 5 1 0\n 4 2 1 0\n 6 5 1 0\n 7 22 1 0\n 7 6 1 0\n 8 7 1 0\n 8 19 1 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 17 1 0\n 12 11 2 0\n 12 13 1 0\n 13 15 1 0\n 14 13 2 0\n 15 16 1 0\n 17 18 1 1\n 17 16 1 0\n 19 17 1 0\n 19 20 1 0\n 21 20 1 0\n 22 23 1 6\n 22 4 1 0\n 22 21 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 4 27 1 6\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 6\n 8 33 1 1\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 12 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 16 42 1 0\n 18 43 1 0\n 18 44 1 0\n 18 45 1 0\n 19 46 1 6\n 20 47 1 0\n 20 48 1 0\n 21 49 1 0\n 21 50 1 0\n 23 51 1 0\n 23 52 1 0\n 23 53 1 0\nM END\n"
] |
CHEMBL1050::en3_A9:S;A10:R;A13:S;A23:R;A26:S | CHEMBL1050 | 3 | 5 | 69 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.2890 -1.8456 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0895 -0.9086 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0252 0.2674 -0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8950 -0.2009 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4032 0.0889 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5481 -1.3310 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0595 -0.8908 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3018 -1.4072 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0332 -0.9967 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7140 0.0051 -0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1767 0.3918 -1.0385 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6814 0.4765 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1016 0.8609 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9769 -0.0170 -1.0069 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7646 0.3360 -2.3376 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5711 -0.2690 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3962 -1.3536 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9600 -1.3005 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3599 -0.5039 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9261 -0.6416 2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6545 -1.4566 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0473 -2.4052 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7357 -2.3267 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2454 1.7253 -1.7510 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2841 1.7745 -2.8955 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7408 2.2068 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4298 1.3784 -0.6063 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8613 1.0954 -1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8959 1.2603 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1735 -0.8938 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3431 0.8242 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2266 0.4605 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9929 0.5736 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6625 -1.9823 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8121 -1.8986 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6334 -0.4355 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9327 -1.8369 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1402 -1.9175 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5268 -0.2907 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9766 -0.6580 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3380 -0.2938 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6640 -0.4683 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3047 1.1950 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7773 0.7273 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2935 1.8254 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4015 -1.1407 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4547 1.4721 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7755 0.5583 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9486 -0.8194 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3347 -2.2020 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9006 -0.9127 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8901 0.2443 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3914 0.0081 3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7257 -1.4442 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9409 -2.9354 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5564 -2.9012 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4028 2.4836 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2968 1.6164 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2603 1.7757 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8914 3.1567 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4064 1.8011 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2993 0.9827 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 27 1 0\n 10 9 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 1 0\n 16 17 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 11 1 0\n 25 24 1 0\n 26 24 1 0\n 26 27 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.4425 -1.7664 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3021 -0.6309 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1135 0.3098 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8502 -0.1885 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3351 -0.1810 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7409 -1.6621 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2637 -1.7550 1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6447 -2.0919 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8671 -1.9271 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5696 -1.1693 -0.5143 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1646 -0.7471 -0.5550 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4920 -0.6289 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9720 -0.3275 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9053 -1.5798 0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8076 -1.3665 -1.1740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3115 -1.6230 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1997 -2.4294 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7511 -2.5131 2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1824 -1.3808 3.1584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4907 -1.2819 3.5188 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3722 -2.4077 3.1581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9047 -3.4293 2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5475 -3.5644 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1431 0.4782 -1.2444 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7194 0.4493 -2.5206 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5128 0.8394 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4318 0.1855 -0.7228 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6567 -0.2434 -1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9058 1.2777 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1603 -0.7712 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2618 0.9122 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0945 0.3665 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8056 0.2271 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0011 -2.2808 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1687 -1.9316 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8090 -1.0395 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9723 -2.5841 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5458 -2.9639 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6329 -1.3893 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9013 -1.8846 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4283 -1.5960 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1818 -1.6006 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0098 0.4172 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2830 -0.3258 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1364 0.5730 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3844 -2.4022 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7281 -0.3212 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6458 -0.5998 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7181 -2.3117 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9622 -3.3636 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7754 -1.8946 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6752 -0.6899 3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0164 -0.4067 4.1087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5275 -2.3749 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6378 -4.2560 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2356 -4.3302 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4204 1.2614 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6433 0.6158 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8506 0.7326 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7791 1.9956 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4787 0.7567 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3246 -0.2763 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 27 1 0\n 10 9 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 1 0\n 16 17 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 11 1 0\n 25 24 1 0\n 26 24 1 0\n 26 27 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.5225 -1.8661 -0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1306 -0.6725 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2070 0.3937 -0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8081 -0.3524 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3970 0.1396 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5937 -1.2461 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1358 -0.8510 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2768 -1.3522 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8371 -0.8743 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5813 -0.1765 -0.5618 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1301 0.1344 -0.7963 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8874 0.3632 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1269 0.8909 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8713 -0.1445 -0.8230 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7152 0.3350 -2.0810 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2880 -0.1073 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7790 -1.2939 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1137 -1.0518 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9864 -0.1578 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2720 -0.0785 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9608 -0.8322 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5356 -1.8743 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1404 -2.0549 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2011 1.5055 -1.6803 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4085 1.4210 -2.8397 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6773 1.8627 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5092 1.0769 -0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7807 0.7991 -0.7763 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8096 1.0621 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1782 -0.9357 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4710 0.8152 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0744 0.8292 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8622 0.4687 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8586 -2.0438 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8524 -1.7898 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7497 -0.2829 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6630 -1.9575 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1748 -1.7788 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5231 -0.4230 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9449 -1.1511 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3939 -0.5669 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6945 -0.5509 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2087 1.1571 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9021 0.7683 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1915 1.8319 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5529 -1.1406 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2986 1.1997 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7270 0.6947 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0466 -0.5830 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5256 -2.1743 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1579 -0.6977 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3333 0.7048 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5901 0.7056 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0060 -0.7206 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1110 -2.5078 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7811 -2.8306 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4093 2.2403 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5099 1.3469 -2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0021 1.4618 -2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8586 2.8206 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4328 1.7712 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2229 0.8757 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 27 1 0\n 10 9 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 1 0\n 16 17 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 11 1 0\n 25 24 1 0\n 26 24 1 0\n 26 27 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.4513 -1.7795 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3510 -0.6382 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1595 0.4785 -0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6991 -0.1638 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4119 0.1266 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6023 -1.3152 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1593 -1.0631 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3356 -1.5195 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9220 -1.2190 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6643 -0.6625 -0.5135 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0648 -0.2066 -1.0457 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6210 -0.1279 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1705 0.5922 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0608 -0.3728 -0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8655 0.0105 -2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5468 -0.0629 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8788 -0.9499 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3657 -0.5280 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6348 0.4517 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0316 0.8177 2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1152 -0.0195 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7589 -1.0243 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3057 -1.3428 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1460 0.9523 -1.7489 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4383 0.8134 -3.0323 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5295 1.4976 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3414 0.7959 -0.8815 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7508 0.4197 -1.1225 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7717 1.2749 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1956 -0.8723 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3952 0.9148 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1161 0.7091 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0572 0.5471 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8656 -2.0752 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9590 -1.6853 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8581 -0.5073 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8680 -2.1709 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3180 -2.0216 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5498 -0.7527 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9131 -1.3131 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5147 -1.2003 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8144 -0.9916 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1510 0.8638 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5109 0.5949 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0496 1.4694 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8138 -1.2964 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2288 0.7899 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6575 0.8643 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0290 -0.5354 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9023 -1.8877 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2610 -0.5165 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8397 1.1082 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3418 1.6259 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1270 0.3439 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3492 -1.7931 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1522 -2.2336 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4758 2.0001 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4412 0.7201 -2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9968 0.9891 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6611 2.5295 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2698 1.5263 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1759 0.6467 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 27 1 0\n 10 9 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 1 0\n 16 17 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 11 1 0\n 25 24 1 0\n 26 24 1 0\n 26 27 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.4449 -1.7914 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0021 -0.8381 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1730 0.2726 -0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8184 -0.2081 1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4844 0.1170 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4024 -1.1635 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0865 -0.5774 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3501 -0.7816 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9119 -0.2905 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8802 0.6132 -1.1030 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4198 1.2530 -1.3648 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3987 1.3760 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7796 1.9546 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9359 1.0164 -1.1247 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5232 1.0428 -2.7445 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2552 1.3037 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6976 0.9113 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3196 1.3338 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6044 2.4153 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0333 3.0223 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9845 2.1342 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4454 0.7087 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3081 0.3900 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7319 2.6974 -2.0559 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3483 2.6905 -3.3134 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2146 2.7786 -1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6819 1.8975 -0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1383 1.4632 -1.1045 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7726 1.0808 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9667 -0.9438 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5291 0.7629 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1889 0.8157 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2887 0.9778 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8448 -1.6276 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6297 -1.5960 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6611 -0.0399 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6691 -1.4717 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3001 -1.0995 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6111 0.1734 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1761 -0.0613 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2116 0.5956 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7812 0.4281 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0640 2.1759 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3623 2.1033 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7712 2.7293 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6235 0.0097 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6638 1.7299 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2350 2.4165 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8215 0.7512 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6915 -0.2515 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4572 1.4179 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9293 3.2386 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3033 3.9073 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1467 2.4521 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4593 0.1873 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2361 -0.4989 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2245 3.3688 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7580 2.9631 -3.3108 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7309 2.2963 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4540 3.7405 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7381 2.5477 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4341 1.4226 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 27 1 0\n 10 9 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 1 0\n 16 17 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 11 1 0\n 25 24 1 0\n 26 24 1 0\n 26 27 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 1\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n"
] |
CHEMBL106687::en1_A19:S | CHEMBL106687 | 1 | 8 | 74 | [
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.3873 -1.5752 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1544 -1.3855 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0689 -1.0077 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8638 -0.5036 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9819 1.0162 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7052 1.5103 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3720 1.6303 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4659 0.2497 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3614 0.2510 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3805 1.5931 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8073 1.7696 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9677 3.0674 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5174 2.7729 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1272 2.3873 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4967 2.3670 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6116 1.7208 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7124 1.9358 0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4671 2.9461 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9020 3.3782 1.8733 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0303 3.0637 0.5110 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.0559 2.7190 -0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8031 2.2077 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7468 0.7512 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4801 0.1679 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8961 0.5241 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0779 1.8393 -0.8349 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2943 -1.6841 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4689 -2.3984 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9703 -0.6553 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9243 -1.9554 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3308 -0.1717 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9312 -2.1733 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4298 -0.3486 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8131 -0.6678 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6548 -1.1213 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8232 1.1955 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1482 1.5428 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4330 0.8621 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8921 2.6487 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6625 1.5797 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8600 2.5472 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1217 -0.4432 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1766 0.4967 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5409 -0.6468 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3557 0.3403 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8601 2.2971 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4557 1.4479 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1863 0.7423 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6229 1.7682 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0404 3.5254 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2310 3.7244 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8597 2.0235 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2198 3.6704 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4978 2.9299 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9465 1.2973 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8945 3.6352 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9467 2.2169 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2619 0.5808 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0337 1.9291 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3969 1.4722 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1812 4.2282 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4992 1.8664 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8035 3.3695 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4094 2.6909 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0002 2.6515 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6312 0.5371 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3707 0.5618 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8097 0.6506 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4537 -0.9100 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4536 -0.3483 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3520 0.6850 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1692 2.4998 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3350 1.8688 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 6\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.4429 -1.7940 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1679 -1.2219 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0702 -1.0981 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5948 -0.8297 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4812 0.5170 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2597 0.8031 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1114 0.7698 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2880 -0.4279 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1051 -0.5954 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9265 0.2549 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4543 -0.1369 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1713 0.7869 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2622 0.1137 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4995 0.1727 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0681 -0.3741 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3779 -1.6735 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8480 -2.0684 -0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5984 -2.0157 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4158 -1.3669 2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9674 -2.2578 0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.1424 -2.1517 -1.1021 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6054 -3.4441 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8189 -4.7351 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9882 -5.1200 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4842 -5.3823 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0645 -4.1217 -1.8177 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3307 -1.7871 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3827 -2.4414 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8629 -0.6901 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9781 -2.0240 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4119 -0.1040 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0082 -2.0005 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4265 -0.1037 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7866 -0.9264 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6791 -1.5019 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3228 0.7489 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6652 1.2988 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2205 0.0394 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3032 1.8602 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2930 0.7968 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2983 1.5734 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0230 -1.3346 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9494 -0.7536 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7606 -1.5961 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3648 -0.2485 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3199 1.4260 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0990 -0.1306 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9621 -1.2646 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1995 0.0605 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3536 0.8924 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3539 1.6818 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4067 -0.8121 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9443 0.9271 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3421 1.0371 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9984 -0.6287 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5436 0.5073 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9979 -0.3718 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6887 -2.4937 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2090 -1.6368 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9808 -2.6135 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7102 -1.3780 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2493 -2.9413 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0343 -1.5001 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7001 -3.3567 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5451 -3.5914 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7842 -4.5058 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1346 -5.5153 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6448 -4.1674 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3389 -5.9745 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3980 -6.2165 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8517 -5.6779 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5177 -3.9142 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5678 -3.7829 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.6765 -1.4890 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2865 -1.0097 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1458 -1.2122 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7201 -0.6690 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6941 0.7251 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4213 0.9501 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9681 1.0098 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5876 -0.3101 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9371 -0.4275 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0508 0.7306 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4251 0.6797 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5640 1.8185 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8936 1.2854 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3591 1.0232 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8954 1.0476 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7733 0.1091 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1817 0.3310 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9298 0.9620 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6121 1.2097 1.7769 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2120 1.2541 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.3826 1.0550 -1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3735 0.2248 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0286 -1.2098 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0520 -1.4988 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3767 -1.2668 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2856 -0.0369 -2.2147 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3103 -1.9021 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5191 -2.5439 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8285 -0.8239 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0485 -1.9944 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4429 -0.3374 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9917 -2.0068 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2852 -0.1237 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0612 -0.9101 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6975 -1.3894 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5403 0.8205 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7419 1.2935 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3539 0.2707 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4786 2.0748 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4321 1.1877 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5590 1.8142 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0480 -1.2099 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0317 -0.4620 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5727 -1.4410 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2789 -0.2169 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3565 1.6321 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1351 0.4548 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0802 -0.2493 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3520 0.7102 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6771 2.1481 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6656 2.7286 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2532 0.3675 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5902 2.1853 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8769 1.7575 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1147 0.1334 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2601 1.9709 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1121 0.9768 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2790 -0.9009 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6019 0.2944 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4737 -0.1228 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6200 2.2649 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7538 0.0381 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8283 1.9032 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2861 0.2877 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2397 0.3824 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9335 -1.3050 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8828 -1.6924 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4754 -1.1862 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1210 -2.7178 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8290 -2.0154 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1309 -1.0387 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2822 0.6641 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2991 0.0606 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 6\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.5336 -1.6657 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0937 -1.2320 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1324 -0.8613 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7519 -0.6594 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7541 0.7655 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2994 1.1658 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2254 1.1022 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3760 -0.1786 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1209 -0.2531 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1240 0.7007 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3944 0.8001 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3588 1.8757 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9174 1.4458 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1589 1.1471 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7238 0.9763 -2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4960 -0.0919 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8888 -0.0495 -1.6587 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9846 0.4994 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6934 1.1869 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3039 0.6907 -1.8070 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.9775 0.4021 -3.3128 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1221 -0.2714 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6592 -1.9067 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7271 -2.6002 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0964 -2.7778 -3.0002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4244 -1.4451 -3.7524 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4044 -1.7357 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4631 -2.6278 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8023 -0.8190 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9637 -1.9755 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4489 -0.2654 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1587 -2.0027 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3781 -0.2346 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9789 -0.7229 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6006 -1.3679 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5281 0.8823 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6118 1.2836 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2976 0.2819 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4866 2.0665 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4144 1.1718 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5735 1.7596 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0786 -1.1794 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7036 -0.1427 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7804 -1.4957 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8196 -0.2798 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4735 1.8548 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4482 0.5207 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8418 -0.1956 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0831 0.8973 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5096 2.2643 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6797 2.6399 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2017 0.5778 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7305 2.2127 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8585 1.8307 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6384 0.0667 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1086 1.9235 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6772 0.7273 -3.1882 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1171 -1.0338 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4392 0.3731 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0930 -0.6812 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7974 1.5657 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2683 -0.6086 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8810 1.0127 -3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1946 -0.0759 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9560 -0.4356 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5989 -1.8465 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2292 -2.5511 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9525 -1.9257 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2816 -3.5354 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2794 -3.6661 -3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9262 -2.5632 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7529 -0.7096 -3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5148 -1.2112 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 6\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.5131 -1.5574 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2479 -1.1575 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0180 -1.0280 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8767 -0.6688 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7579 0.7521 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3912 1.0884 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0795 0.9390 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4196 -0.1816 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0322 -0.4918 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0739 0.8263 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5112 0.7569 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5020 1.7753 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9666 1.5106 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3744 1.2693 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7918 1.2882 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9354 0.6970 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1397 1.0354 -0.2708 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8901 1.8298 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6058 2.1576 1.6409 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2517 2.2555 -0.2077 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.9609 2.0892 -1.6217 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3361 1.4646 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3662 -0.0208 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7344 -0.5570 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1516 -0.0397 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0293 1.2973 -2.4963 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4350 -1.7430 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5124 -2.4772 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0389 -0.8068 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9649 -1.9008 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4618 -0.0239 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0083 -2.0322 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4902 -0.1378 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8916 -0.9268 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7527 -1.4411 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5199 0.8504 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6442 1.3459 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1945 0.2061 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5530 1.9262 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3958 1.1304 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4774 1.7583 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0678 -1.3512 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8991 -0.3540 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4386 -1.3799 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3958 -0.1628 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4697 1.6849 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2258 0.5996 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8996 -0.4436 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3767 0.8345 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7003 2.1563 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7201 2.6414 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1889 0.4801 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4812 2.1232 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7803 1.7298 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3095 0.0333 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0689 2.5432 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1209 0.9559 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7663 -0.6212 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7702 0.7147 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7186 0.5217 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3229 3.3868 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5396 1.1855 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4494 2.7750 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5423 1.7629 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2951 1.9788 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2676 -0.3436 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1386 -0.1500 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1050 -0.0537 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7355 -1.5160 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5797 -0.7944 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7743 0.1819 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0471 2.0618 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0436 1.2540 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 6\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.6325 -1.5937 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1358 -1.1202 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0906 -1.1395 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6086 -0.8057 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7139 0.6964 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4944 0.9718 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1360 0.8454 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3306 -0.4039 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9943 -0.4803 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9143 0.6354 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7041 0.3452 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7383 1.3196 2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6431 1.1410 2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2475 0.9551 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9304 1.0402 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3332 -0.2744 2.3756 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8188 -0.1683 2.2737 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4573 0.3717 3.4574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7805 0.7850 4.5197 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0974 0.6984 3.3818 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.0799 0.5897 1.9491 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7327 -0.6117 4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3611 -2.0268 3.9225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8131 -2.5723 2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4203 -2.2883 2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9135 -0.9556 1.8212 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3073 -1.8570 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3747 -2.3838 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8129 -0.6493 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9527 -1.8618 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2543 -0.3183 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0736 -2.1533 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4225 -0.2186 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0040 -0.8309 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5764 -1.3744 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5598 0.8152 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5527 1.2763 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3062 0.4089 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4755 2.0945 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2142 0.9675 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4442 1.6686 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9076 -1.1723 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3043 -0.5572 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3929 -1.4494 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9845 -0.1175 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4375 1.5512 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9409 0.5945 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4507 -0.6112 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8313 0.4990 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2201 1.5605 3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9206 2.2906 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5911 0.1239 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0268 1.7823 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0097 1.5236 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1448 -0.0853 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1554 1.8436 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2368 0.8254 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1808 -1.2050 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9967 -0.0838 3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3392 -0.6204 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1611 1.6756 3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6081 -0.5040 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0072 1.1692 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3261 -0.5087 5.3253 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5758 -0.2072 4.0232 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3311 -1.9104 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7804 -2.5152 4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5726 -1.8346 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6379 -3.5088 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8999 -3.1729 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8512 -2.3574 3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8596 -0.3276 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1959 -0.7627 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 6\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.6152 -1.6452 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2966 -1.0882 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1755 -0.9857 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9087 -0.5636 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6736 0.6829 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2080 1.0713 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3502 1.0419 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1973 -0.1705 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2746 -0.1463 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2838 0.9274 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4300 0.9080 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3136 2.1104 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9395 1.9584 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9690 1.8639 -2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3386 2.3522 -2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3154 1.0324 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6666 1.4956 -2.7654 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5353 2.3034 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4105 2.5894 -1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7506 2.7978 -3.2904 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.4190 2.7146 -4.4762 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8747 1.7543 -2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7828 0.2134 -3.1373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6738 -0.0319 -4.6321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0504 0.0696 -5.3515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8445 1.6297 -6.0158 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2395 -1.8855 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5030 -2.3457 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7999 -0.7516 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0382 -1.9689 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3501 -0.3201 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1736 -2.0235 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2782 -0.2295 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0328 -0.8545 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4967 -1.3805 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3980 0.8828 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8027 1.3300 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0618 0.3742 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3509 2.1426 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6251 1.1004 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5371 1.9634 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0233 -0.9720 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8454 -0.2382 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6895 -1.0564 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7552 0.0253 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7356 1.8965 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4090 0.9570 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8215 0.1441 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2183 1.1041 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2363 2.3659 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9830 2.9489 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4175 0.9876 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5490 2.6689 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3726 2.6575 -2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5490 0.9394 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5794 3.2038 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2322 2.1064 -3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1148 0.0838 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2819 1.1610 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9392 1.3954 -3.9059 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0208 3.7860 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7210 1.7615 -5.1127 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9334 3.4580 -5.0002 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2981 1.9652 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7758 2.1724 -3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8791 -0.0146 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6133 -0.1799 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9636 0.4687 -5.0515 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6379 -1.1810 -4.5910 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1661 -0.5380 -6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8601 0.1582 -4.6319 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1270 2.3385 -5.2661 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9091 1.7598 -6.3434 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 11.6275 -1.5925 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4294 -1.1231 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1873 -1.0118 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8411 -0.5228 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6811 0.6644 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3797 0.8976 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1412 0.8637 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2794 -0.3271 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0986 -0.3754 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9446 0.4890 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5435 0.0558 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2739 1.0415 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1613 0.5676 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4000 0.4796 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1615 0.4352 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7863 -0.7792 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2277 -0.8079 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9147 -0.4258 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5362 -0.2474 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5645 -0.5805 0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.6955 -0.3998 -0.7728 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0301 -2.0568 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3722 -3.2608 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7131 -3.6159 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3224 -3.5319 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7901 -2.6125 -1.5360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3286 -1.8214 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4905 -2.4902 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9625 -0.8371 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0059 -2.1864 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3051 -0.1121 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0933 -1.9529 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3106 -0.2450 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9454 -0.9344 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8322 -1.4768 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6252 0.9063 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7196 1.4335 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2276 0.3368 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3340 2.0631 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4966 1.1824 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5060 1.8796 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0676 -1.1873 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9920 -0.6714 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8024 -1.3987 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4216 -0.0510 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3242 1.5275 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9134 0.4005 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0249 -1.1041 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2563 0.1793 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5840 1.0950 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3720 2.0715 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2428 -0.3659 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9984 1.1978 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1500 1.3405 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1911 -0.4384 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4815 1.2694 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1175 0.3116 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2594 -1.7685 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4516 -0.7757 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4801 -0.8406 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0580 0.1326 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7325 -1.3795 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5017 0.2086 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8959 -2.0061 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8841 -2.1376 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3112 -3.1250 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6720 -3.9217 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4497 -2.7528 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1191 -4.5085 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3202 -4.5742 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7694 -4.1062 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0758 -1.9316 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0908 -1.9529 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 7 8 1 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 2 0\n 20 18 1 0\n 20 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 25 24 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n"
] |
CHEMBL103::en0_A3:R;A6:R;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 0 | 1 | 82 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.3135 1.8662 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4156 1.3061 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8229 2.3598 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3090 0.0090 0.4099 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3420 -0.1207 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9342 -0.1093 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1892 -0.6328 1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2647 -0.3004 0.9829 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6068 1.2758 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3334 1.9533 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3995 1.0719 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4269 1.6672 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5475 0.8752 -2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3824 1.4395 -2.5318 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5079 -0.8417 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8195 -1.1813 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4925 -0.4837 -0.2880 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2102 -0.6005 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0468 -0.8673 -0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0390 -0.7173 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3017 -0.0735 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9139 -0.8599 -0.1278 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3310 -2.2392 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1320 2.2479 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5696 2.5736 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3459 1.0570 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2227 -0.2644 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9424 0.6826 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7679 -1.0414 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6516 1.0215 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7979 -0.4614 3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8594 -1.9019 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8266 -0.4833 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7397 1.7043 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0263 1.5260 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5615 2.1124 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8924 2.8382 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2740 2.6198 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6365 -1.0007 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0766 -0.9154 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3612 -1.0047 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1681 -2.1042 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5299 -0.4344 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4166 -1.8110 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8909 -0.0259 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9095 -2.0796 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0536 -1.5579 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5730 -0.0535 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2840 0.8780 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0945 -0.1534 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6583 -2.6554 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2666 -2.1002 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7066 -2.7183 -0.9166 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 2 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 17 1 0\n 11 10 1 0\n 12 11 2 0\n 13 15 1 0\n 13 12 1 0\n 14 13 2 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 1\n 19 8 1 0\n 20 21 1 0\n 20 19 1 0\n 21 22 1 0\n 22 23 1 6\n 22 4 1 0\n 22 7 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 4 27 1 6\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 1\n 8 33 1 1\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 12 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 16 42 1 0\n 18 43 1 0\n 18 44 1 0\n 18 45 1 0\n 19 46 1 1\n 20 47 1 0\n 20 48 1 0\n 21 49 1 0\n 21 50 1 0\n 23 51 1 0\n 23 52 1 0\n 23 53 1 0\nM END\n"
] |
CHEMBL103::en1_A3:S;A6:R;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 1 | 1 | 83 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.0934 1.6213 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4384 0.0551 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1128 -0.6973 0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8150 0.1781 0.9370 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3500 -0.8360 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0055 -1.2436 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0997 -1.1482 -0.1914 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2245 -1.2107 -0.8189 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3752 -2.2939 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6796 -1.8355 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1069 -0.7913 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2020 -0.9153 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6590 -0.0058 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6344 -0.0146 2.1847 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6694 0.8403 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0228 0.8066 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4016 0.4030 0.0868 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0939 1.6337 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0692 0.3015 -0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2066 1.2894 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4191 1.0370 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9893 -0.3247 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0018 -0.8697 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1621 2.0847 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1730 2.1788 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8749 1.6138 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5796 1.3254 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3696 -0.4191 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0060 -1.6602 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3056 -0.3993 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6400 -2.1023 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2806 -2.4003 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0690 -1.2368 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0885 -2.4271 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8736 -3.2443 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2621 -2.7016 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7318 -1.5585 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6368 -1.9632 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4020 1.0437 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9522 2.0539 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6502 0.0934 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7028 1.9069 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4485 2.3021 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8012 1.0121 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2106 2.0852 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2556 0.3430 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2237 1.4062 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2132 2.2185 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3496 0.7389 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2528 1.9858 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9759 -0.9913 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2898 -0.0484 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7971 -1.7614 -1.8640 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 2 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 19 1 0\n 8 9 1 0\n 8 7 1 0\n 10 9 1 0\n 10 11 1 0\n 11 17 1 0\n 11 12 2 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 16 15 1 0\n 17 18 1 6\n 17 16 1 0\n 19 20 1 0\n 19 17 1 0\n 21 22 1 0\n 21 20 1 0\n 22 23 1 6\n 22 7 1 0\n 22 4 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 4 27 1 1\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 6\n 8 33 1 6\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 12 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 16 42 1 0\n 18 43 1 0\n 18 44 1 0\n 18 45 1 0\n 19 46 1 6\n 20 47 1 0\n 20 48 1 0\n 21 49 1 0\n 21 50 1 0\n 23 51 1 0\n 23 52 1 0\n 23 53 1 0\nM END\n"
] |
CHEMBL1077896::en1_A8:S | CHEMBL1077896 | 1 | 2 | 84 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -3.4334 -2.6626 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1083 -1.6835 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3372 -0.3382 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9359 0.8259 -0.8812 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0297 1.7675 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3087 1.9793 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0207 0.8794 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5561 0.2287 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8371 0.7632 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3824 0.1178 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4352 -0.8887 -0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3636 0.6390 0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6519 -0.0408 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6175 -1.2688 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5283 -2.2704 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7764 -1.9130 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1726 -1.2265 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0112 0.1806 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8981 0.6523 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5296 2.0250 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4113 -3.5946 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0058 -2.5986 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2872 -2.8981 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0203 -1.1578 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3903 -1.8540 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3559 -0.6812 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9993 0.0872 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8583 2.7416 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9442 1.2905 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6077 2.8507 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3406 2.3992 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1044 0.8665 2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6678 -0.0703 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1186 0.6901 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4769 -0.8404 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7525 1.9739 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3432 1.4977 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1190 -1.9706 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5623 -1.7020 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6359 -3.1005 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0053 -2.8123 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1283 -1.5130 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8497 0.7267 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3939 2.7045 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3590 2.3602 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7739 1.9792 -0.9009 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 4 5 1 0\n 4 9 1 0\n 5 6 1 0\n 6 7 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 10 12 1 0\n 11 10 2 0\n 13 12 1 0\n 13 14 2 0\n 14 15 1 0\n 16 14 1 0\n 17 16 2 0\n 18 19 2 0\n 18 17 1 0\n 19 13 1 0\n 20 19 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 24 1 0\n 2 25 1 0\n 3 26 1 0\n 3 27 1 0\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 1\n 12 37 1 0\n 15 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 17 42 1 0\n 18 43 1 0\n 20 44 1 0\n 20 45 1 0\n 20 46 1 0\nM END\n",
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -3.3275 -2.8053 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1599 -1.4160 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2463 -0.3091 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8944 0.8423 -1.0148 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0619 1.5524 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8329 1.8120 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5823 0.5285 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2023 0.0689 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8420 0.6434 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4706 -0.1688 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6099 -1.0378 -1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5660 0.2625 0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8965 -0.2008 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1340 -1.5941 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8827 -2.6495 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6692 -2.0688 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3757 -1.2378 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4103 0.1585 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0340 0.7257 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8057 2.1445 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5142 -3.6144 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1308 -2.4947 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3276 -2.8638 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0886 -1.2060 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4407 -1.7326 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4221 -0.6583 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0804 0.0056 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7555 2.5075 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6783 1.0548 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1368 2.5589 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9142 2.1214 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4412 0.7827 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0800 -0.1748 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4601 0.4097 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0695 -1.1252 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4528 1.5603 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5970 0.8512 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7296 -2.9512 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0768 -2.1315 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2617 -3.4550 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5063 -3.1292 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6147 -1.6127 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0953 0.7452 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7434 2.4025 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5362 2.7817 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8941 2.4597 -0.3893 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 4 5 1 0\n 4 9 1 0\n 5 6 1 0\n 6 7 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 10 12 1 0\n 11 10 2 0\n 13 12 1 0\n 13 14 2 0\n 14 15 1 0\n 16 14 1 0\n 17 16 2 0\n 18 19 2 0\n 18 17 1 0\n 19 13 1 0\n 20 19 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 24 1 0\n 2 25 1 0\n 3 26 1 0\n 3 27 1 0\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 1\n 12 37 1 0\n 15 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 17 42 1 0\n 18 43 1 0\n 20 44 1 0\n 20 45 1 0\n 20 46 1 0\nM END\n"
] |
CHEMBL1042::en4_A4:S;A14:R;A16:R;A17:R;A27:R | CHEMBL1042 | 4 | 3 | 86 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 4.5821 3.9108 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2373 2.5227 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7413 2.6519 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2524 1.2135 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2198 0.7097 2.5853 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.6644 -0.5622 3.5557 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8618 0.4639 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5268 1.3606 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7101 1.2714 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7752 0.2450 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7667 0.0295 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6353 1.0953 -2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5741 0.6974 -3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7835 0.2757 -2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3996 -1.3218 -1.6546 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7693 -2.2351 -3.0169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3466 -1.4638 -0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9177 -1.6996 -0.6603 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0937 -3.1411 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8079 -0.7278 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2072 -0.7337 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6596 -0.8017 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7499 0.6249 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4809 1.2291 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6431 1.7168 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7087 -2.3174 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7008 -1.7083 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0066 -1.1793 -1.2042 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7356 4.0658 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3306 4.8441 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3215 2.9735 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0500 3.1772 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2879 0.5465 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0033 1.1841 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9252 1.2923 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6369 -0.3538 4.2783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2294 -0.5429 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9369 0.1812 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3251 2.2590 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8147 -0.5325 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3403 2.0859 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6030 1.1907 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8157 -0.1040 -3.6731 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1839 1.4639 -3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1200 0.9534 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5368 0.0111 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5779 -3.1493 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4861 -2.1861 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2619 -2.2427 -3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7845 -0.3485 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2531 -1.8143 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5360 -3.7974 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2624 -3.1097 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3328 -3.4728 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5628 -0.6726 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4940 0.3016 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7829 0.1222 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5502 -1.7870 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7182 -1.1096 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1384 -1.2744 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3517 0.5239 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3691 1.4741 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7831 0.5084 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0842 2.3010 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3081 2.3749 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8504 2.3569 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3521 1.3056 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0888 -2.3879 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7874 -3.4866 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8086 -1.0888 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5346 -2.6456 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4669 -1.9835 -1.8184 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 1 0\n 4 5 1 0\n 5 6 1 0\n 7 5 1 0\n 8 2 1 0\n 8 7 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 6\n 15 28 1 0\n 15 17 1 0\n 17 26 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 20 18 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 25 23 1 0\n 27 26 1 0\n 28 11 1 0\n 28 27 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 1\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 1\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 6\nM END\n",
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 4.6752 3.8627 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4185 2.6326 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8049 2.5819 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2190 1.2701 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1688 0.7911 2.8178 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.7969 -0.5043 3.4321 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8240 0.3684 1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5949 1.3160 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4742 1.2565 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7246 0.1817 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6804 0.0380 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2896 1.2951 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0315 0.9613 -2.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0172 0.2744 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7051 -1.0260 -1.2568 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9993 -2.1487 -2.5643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5532 -1.5732 0.0719 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8714 -1.8413 -0.0206 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3129 -3.1980 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7729 -0.6820 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3347 -0.8353 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4330 -1.4644 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2376 -0.4613 2.9074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9831 0.2835 3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3174 0.7618 2.6487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6075 -2.4851 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8821 -2.0123 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7836 -0.9962 -0.8865 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4762 3.9890 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2948 4.9708 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4514 2.8749 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0738 3.3109 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2595 0.6791 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1667 1.3603 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8341 1.3602 3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6449 -0.4019 4.2823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1734 -0.6782 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0128 0.4894 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3494 2.0918 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9321 -0.6233 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0819 2.0017 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0662 1.3666 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2529 0.3008 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3165 2.0405 -2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1022 1.2474 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9089 0.4054 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9834 -3.1082 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0244 -1.7499 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1740 -1.9800 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6376 -0.6314 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0848 -2.4039 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3479 -3.9114 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2331 -2.8832 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6237 -3.2047 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8490 -0.4143 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4441 0.0154 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7609 -0.0892 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6123 -1.8704 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3058 -1.6873 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7396 -2.1003 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6960 -0.7866 3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6161 0.0669 4.0599 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2395 -0.2145 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8451 1.4447 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6573 1.2174 3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8684 1.6214 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1859 0.4557 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6724 -2.9072 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5634 -3.6160 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0690 -1.3240 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7153 -2.7941 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3146 -1.6591 -1.7200 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 1 0\n 4 5 1 0\n 5 6 1 0\n 7 5 1 0\n 8 2 1 0\n 8 7 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 6\n 15 28 1 0\n 15 17 1 0\n 17 26 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 20 18 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 25 23 1 0\n 27 26 1 0\n 28 11 1 0\n 28 27 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 1\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 1\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 6\nM END\n",
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 4.6419 4.0364 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3077 2.6486 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8700 2.7202 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1012 1.1994 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0959 0.5378 2.6121 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.6416 -0.5174 3.3576 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9678 0.3129 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5638 1.5966 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6476 1.3861 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6733 0.1409 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6509 -0.0711 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4361 1.1606 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2272 0.7984 -2.9967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8937 0.3326 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4745 -1.1906 -1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7534 -2.1725 -2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5030 -1.5144 -0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9470 -1.9036 -0.5216 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1962 -3.1407 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7274 -0.7392 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0970 -0.5746 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4296 -0.7519 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0520 0.6127 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5772 0.7871 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7901 1.6271 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5144 -2.4359 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9895 -1.9439 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9207 -1.4847 -1.0282 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7008 3.9740 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3176 4.8816 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3919 2.9129 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0225 3.2381 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3164 0.6443 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1834 1.3396 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9302 1.4881 3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7066 -0.4543 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9916 -0.6129 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9769 0.2189 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5660 2.1813 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8194 -0.7779 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1912 1.9880 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4581 1.2615 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6959 0.0471 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0255 1.8652 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9608 1.0055 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6646 0.2338 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8657 -3.2851 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4364 -1.7310 -3.2492 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1068 -2.1436 -3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6873 -0.3410 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1668 -1.8790 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5080 -3.8375 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1568 -2.9768 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4947 -3.4555 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8721 -0.6864 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1033 0.3016 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8273 0.2950 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7211 -1.6207 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5404 -0.7822 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7239 -1.6278 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4577 0.2750 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3330 0.7369 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9027 0.0772 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3673 1.6341 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0789 2.4577 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2520 2.2973 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7598 1.4874 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9702 -2.7821 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6104 -3.4815 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9022 -1.1195 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3983 -2.7165 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4456 -1.9375 -1.7891 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 1 0\n 4 5 1 0\n 5 6 1 0\n 7 5 1 0\n 8 2 1 0\n 8 7 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 6\n 15 28 1 0\n 15 17 1 0\n 17 26 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 20 18 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 1 0\n 25 23 1 0\n 27 26 1 0\n 28 11 1 0\n 28 27 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 1\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 1\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 6\nM END\n"
] |
CHEMBL1040::en2_A4:S;A14:S;A16:S;A17:R;A28:R | CHEMBL1040 | 2 | 2 | 89 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -7.0711 -1.7158 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7660 -1.7348 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9096 -1.3084 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4016 -1.2420 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4173 -2.3196 -2.2677 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.0095 -3.6873 -1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2050 -2.0555 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3634 -1.6718 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1420 -1.1310 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8549 -0.9939 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8979 -0.5583 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0124 0.0622 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6290 0.2208 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1935 1.1472 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2699 0.6490 0.7810 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8399 1.9118 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6593 0.5097 0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5731 1.8041 -0.0466 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2977 2.8668 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8177 1.0897 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1246 1.9977 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5543 1.4536 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0537 0.1184 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2412 -0.0932 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2385 0.0629 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0204 -0.7131 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1778 -0.0622 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1305 -0.7516 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4254 -0.4601 0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0788 -1.8519 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9742 -1.6584 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4898 -2.3074 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3544 -0.4196 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5141 -1.3853 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9280 -0.3452 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3141 -2.2908 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9738 -3.6421 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8008 -3.2071 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6230 -1.3628 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5133 -0.5576 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7280 -1.3862 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4956 1.0983 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6493 -0.6953 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9352 0.5587 3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3812 -0.8040 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0011 2.0221 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3143 0.9492 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1499 2.4057 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0623 2.3962 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5607 1.5196 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2167 0.0474 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5535 2.2633 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6831 3.6646 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0396 3.1535 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2311 2.5888 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9150 0.1729 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7962 1.1265 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8709 2.9825 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2929 1.8164 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1199 2.3108 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2076 1.5600 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1254 -0.0922 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0813 -1.0426 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7395 0.8379 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8514 1.0280 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7223 -0.7228 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3074 -0.0526 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7801 -1.1636 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8724 -0.9874 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1677 0.4684 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9086 -0.4126 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2911 -1.9919 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1120 -1.3066 1.0828 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 1 0\n 5 4 1 0\n 5 6 1 0\n 5 7 1 0\n 7 8 1 0\n 8 2 1 0\n 8 9 2 0\n 10 9 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 16 1 6\n 15 14 1 0\n 17 15 1 0\n 18 17 1 0\n 19 18 1 0\n 20 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 25 1 0\n 24 23 1 0\n 26 23 1 0\n 27 28 1 0\n 27 17 1 0\n 28 29 1 0\n 29 15 1 0\n 29 11 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 6\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 1\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.8259 -1.7343 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7846 -1.4695 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8879 -1.4402 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5842 -1.3225 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4251 -2.3889 -2.1415 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.9148 -3.6412 -1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1282 -2.2142 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3828 -1.5291 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2451 -1.1161 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0013 -0.9954 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9612 -0.6652 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1236 -0.2596 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6831 0.0958 3.1225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3908 0.9896 2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1587 0.8550 0.7699 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5383 1.8362 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6299 0.4300 -0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5742 1.5507 -0.0014 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4123 2.7147 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8475 1.0963 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3648 1.8945 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3900 1.2691 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8683 -0.0683 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5004 -0.3362 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8672 -0.0140 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2735 -0.9679 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1993 -0.2340 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2273 -0.7100 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5696 -0.5226 0.3974 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0505 -1.7583 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0507 -1.8050 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5089 -2.3650 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3087 -0.4208 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2996 -1.2850 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9755 -0.2438 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3074 -2.4440 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0798 -3.8250 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7499 -2.9497 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5970 -1.3537 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6170 -0.7008 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7270 -1.4222 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5054 0.8419 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5835 -0.8364 3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8716 0.3119 3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2485 -1.0344 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1381 1.8672 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2849 0.7643 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9362 2.4655 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1330 2.5526 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4675 1.4137 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2243 -0.1586 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5672 2.2439 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0680 3.6065 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3722 2.7472 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6071 2.3743 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0266 -0.0085 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2132 0.9422 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0414 2.8620 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0400 1.8911 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3168 2.0296 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5312 1.3528 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0848 -0.3659 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6417 -1.2621 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7713 0.4654 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5105 1.0366 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0145 -0.7813 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7215 -0.2001 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6688 -1.5070 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9637 -0.9818 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1898 0.5429 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0120 -0.2143 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1118 -1.8389 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0012 -1.5386 1.0591 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 1 0\n 5 4 1 0\n 5 6 1 0\n 5 7 1 0\n 7 8 1 0\n 8 2 1 0\n 8 9 2 0\n 10 9 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 16 1 6\n 15 14 1 0\n 17 15 1 0\n 18 17 1 0\n 19 18 1 0\n 20 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 25 1 0\n 24 23 1 0\n 26 23 1 0\n 27 28 1 0\n 27 17 1 0\n 28 29 1 0\n 29 15 1 0\n 29 11 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 6\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 1\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n"
] |
CHEMBL1040::en1_A4:R;A14:R;A16:S;A17:R;A28:R | CHEMBL1040 | 1 | 3 | 91 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.9203 -0.4754 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5992 0.0955 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6688 0.7642 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4823 2.2189 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0625 2.6472 0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8437 1.9577 2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1130 2.3101 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1883 0.6301 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9919 -0.2033 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7121 0.1930 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8006 -0.7567 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9790 -2.1531 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6379 -2.9727 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3043 -2.1485 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8258 -1.0455 -0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8579 0.1541 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0103 -0.9927 0.9767 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2409 -1.5044 0.3952 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5070 -3.0604 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3405 -0.8956 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6188 -0.6977 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4878 0.2792 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3931 1.7864 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6051 2.7791 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3276 2.0969 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9695 2.2280 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2557 -1.3605 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0769 -0.7821 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3752 -0.2688 0.8164 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.8036 -0.7739 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9618 -0.7450 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5286 0.4173 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5368 0.1460 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9212 2.7245 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2343 2.3893 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0910 3.7504 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0987 2.5891 3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3793 2.7208 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1246 2.4926 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3814 -1.1027 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5490 1.2526 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6283 -2.5444 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4644 -2.2360 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4445 -3.2674 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0214 -3.9754 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0058 -2.1006 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3087 -2.7500 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3188 0.9722 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8053 -0.3523 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0165 0.3829 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3456 0.1335 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1579 -1.4334 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2018 -3.2727 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5441 -3.5909 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2210 -3.3939 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9993 0.2005 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6853 -1.4333 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4783 -0.5186 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7736 -1.7031 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3412 0.1816 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2162 0.4073 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7661 3.8896 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4424 2.4267 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0325 2.8445 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6903 2.0112 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2736 1.3907 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7643 3.2233 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9816 2.1764 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1375 -2.6107 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8571 -1.2619 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8300 -1.6581 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2858 -0.1200 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4955 0.8328 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 5 1 0\n 8 9 2 0\n 8 7 1 0\n 9 10 1 0\n 10 11 2 0\n 11 29 1 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 6\n 15 29 1 0\n 15 17 1 0\n 17 27 1 0\n 18 19 1 0\n 18 17 1 0\n 18 20 1 0\n 21 20 1 0\n 22 23 1 0\n 22 21 1 0\n 23 26 1 0\n 23 25 1 0\n 24 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.8647 -0.6942 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5857 0.2591 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6675 0.6738 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6620 2.2055 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2235 2.5263 1.1608 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8422 2.0102 2.3762 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9694 2.2300 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1667 0.9155 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0898 -0.0569 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7300 0.1993 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7102 -0.7643 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0453 -2.1600 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7798 -3.0688 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4621 -2.0941 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6741 -0.8473 -0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0385 0.1936 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7945 -0.9199 0.7979 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2360 -1.7710 0.4199 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4950 -2.8818 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5100 -0.9516 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6075 -1.0408 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4339 -0.1411 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3371 1.2697 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5308 1.9039 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4517 2.0648 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2209 1.8873 -1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2920 -1.4635 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1631 -0.8251 2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4826 -0.3036 0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.7498 -0.8425 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8807 -0.6773 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6565 0.4825 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4474 0.2210 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9155 2.8217 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1850 2.4995 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1849 3.6727 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9833 2.6324 3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2251 2.8151 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0871 2.4535 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3899 -1.3180 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5441 1.2511 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6499 -2.6251 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4422 -2.2783 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3044 -3.0364 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8271 -3.9439 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1311 -1.8023 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3058 -2.9587 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2735 1.0467 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8707 -0.1278 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1507 0.2785 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3759 0.0679 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9183 -1.6206 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4745 -2.9300 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6236 -3.6024 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3151 -3.2768 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2653 0.3850 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9588 -1.1038 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5713 -0.5471 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6565 -1.8874 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4845 -0.6324 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3573 -0.5509 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6505 3.0078 -3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4788 1.4028 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5911 1.7325 -3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1473 2.1605 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2364 1.2220 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8694 2.8052 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2208 2.0656 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2385 -2.5340 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8682 -1.1865 3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7729 -1.5373 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2495 -0.1807 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6076 0.7095 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 5 1 0\n 8 9 2 0\n 8 7 1 0\n 9 10 1 0\n 10 11 2 0\n 11 29 1 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 6\n 15 29 1 0\n 15 17 1 0\n 17 27 1 0\n 18 19 1 0\n 18 17 1 0\n 18 20 1 0\n 21 20 1 0\n 22 23 1 0\n 22 21 1 0\n 23 26 1 0\n 23 25 1 0\n 24 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.6801 -0.4927 -1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3242 0.3579 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5504 0.7601 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4324 2.4213 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1031 2.5459 0.9402 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8198 1.8897 2.4324 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0322 2.0943 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2169 0.7496 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1259 -0.1115 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7721 0.0873 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6723 -0.9090 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0220 -2.2973 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7215 -3.0233 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4983 -2.2430 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6163 -0.8907 -0.3182 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9537 0.1808 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7923 -0.9475 0.8460 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2975 -1.4667 0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5621 -2.9775 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3156 -0.6612 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4435 -0.6125 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1108 0.1265 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7060 1.6448 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4773 2.3342 -2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6487 2.6342 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5231 1.5556 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2900 -1.4978 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0553 -0.8739 2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3830 -0.4507 0.5681 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.7220 -1.0048 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9876 -0.6854 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5280 0.5602 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6030 0.1183 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7654 2.7213 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0259 2.3884 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9753 3.7091 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0914 2.6613 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2879 2.8554 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2017 2.4280 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2723 -1.0985 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4669 1.2758 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6049 -2.6965 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4338 -2.5249 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2639 -3.1614 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8144 -3.9824 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0253 -2.0029 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1000 -2.7819 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3164 0.8492 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8663 -0.3349 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2949 0.1055 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2996 0.0932 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0971 -1.6844 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3703 -2.9970 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6243 -3.7241 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3375 -3.3404 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0495 0.2811 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9946 -1.1082 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4558 -0.2968 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6240 -1.7513 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3030 -0.1806 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9947 0.1994 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4192 3.4618 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3743 2.2251 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6493 2.0183 -3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7278 2.2724 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7289 1.8605 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9276 3.5403 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5573 1.7563 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2359 -2.5824 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7948 -1.2873 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0126 -1.5495 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1603 0.0240 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4394 0.7485 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 5 1 0\n 8 9 2 0\n 8 7 1 0\n 9 10 1 0\n 10 11 2 0\n 11 29 1 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 6\n 15 29 1 0\n 15 17 1 0\n 17 27 1 0\n 18 19 1 0\n 18 17 1 0\n 18 20 1 0\n 21 20 1 0\n 22 23 1 0\n 22 21 1 0\n 23 26 1 0\n 23 25 1 0\n 24 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n"
] |
CHEMBL1062::en4_A3:S;A7:R;A8:S;A17:R;A19:R;A22:S | CHEMBL1062 | 4 | 1 | 94 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.9388 -0.0293 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9621 0.6302 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6494 1.9088 1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4555 0.2801 -0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.2173 -0.7648 -0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2712 1.3621 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2941 0.9630 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2550 -0.0422 -1.5412 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0711 0.6898 -1.4008 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7172 0.7598 -2.8249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0363 1.6133 -2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7568 1.5424 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7282 2.3554 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7851 2.3066 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5045 2.9057 0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7447 1.0173 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0217 0.5324 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4193 0.4181 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9176 -0.9460 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9963 0.0632 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2445 0.5298 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3651 0.5855 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0094 -0.2421 -0.0623 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8575 -1.6508 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0508 0.0053 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9530 -0.9803 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0923 0.4347 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5161 -1.3297 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0114 2.4293 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2571 1.6875 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7995 1.7356 -3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8499 0.0877 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0508 -0.9397 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1238 1.7807 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1015 -0.4049 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1317 1.1332 -3.6462 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5596 2.6450 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8653 1.2107 -3.4658 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9600 3.2530 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9828 1.2521 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1610 0.2534 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5193 1.5505 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1065 -0.2975 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5633 -1.6358 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0774 -0.6452 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2946 -1.6155 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8346 -0.9178 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7632 1.3697 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5595 -0.3797 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3369 1.8800 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6905 0.4988 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7661 -1.5899 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8554 -2.1692 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8530 -2.0997 0.0276 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 6\n 4 23 1 0\n 4 2 1 0\n 6 4 1 0\n 7 6 1 0\n 7 8 1 0\n 8 9 1 0\n 8 23 1 0\n 9 20 1 0\n 10 11 1 0\n 10 9 1 0\n 11 12 1 0\n 12 13 2 0\n 12 18 1 0\n 13 14 1 0\n 14 15 2 0\n 14 16 1 0\n 17 16 1 0\n 18 19 1 6\n 18 17 1 0\n 20 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 24 1 1\n 23 22 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 5 28 1 0\n 6 29 1 0\n 6 30 1 0\n 7 31 1 0\n 7 32 1 0\n 8 33 1 6\n 9 34 1 1\n 10 35 1 0\n 10 36 1 0\n 11 37 1 0\n 11 38 1 0\n 13 39 1 0\n 16 40 1 0\n 16 41 1 0\n 17 42 1 0\n 17 43 1 0\n 19 44 1 0\n 19 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 0\n 21 49 1 0\n 22 50 1 0\n 22 51 1 0\n 24 52 1 0\n 24 53 1 0\n 24 54 1 0\nM END\n"
] |
CHEMBL1077896::en0_A8:R | CHEMBL1077896 | 0 | 3 | 95 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -3.3931 3.3312 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1094 1.6766 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4684 1.0884 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1449 -0.3509 0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3166 -1.1094 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0445 -2.6560 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6112 -2.7990 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1375 -2.2499 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9797 -0.6964 -0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2905 -0.1854 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4111 -0.0323 1.2804 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2218 -0.0785 -0.8618 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5472 0.4073 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4467 -0.4130 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3625 -2.0703 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5822 0.0180 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1199 1.4226 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9865 2.3533 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8583 1.7648 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5013 2.5752 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1988 3.3931 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2663 3.7916 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0886 3.6080 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0275 1.3896 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3182 1.8023 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4726 1.6263 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1739 1.2096 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1152 -0.7008 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6113 -1.0353 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2712 -2.7247 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7135 -3.2429 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9057 -2.7039 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4294 -4.0165 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9882 -2.4363 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0884 -2.5283 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3439 0.0037 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1717 -0.4225 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0491 -2.2195 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2263 -2.1408 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0527 -2.4352 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5545 -0.4765 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0225 1.9986 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1198 3.3936 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1080 3.0730 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7652 3.3678 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8082 1.8904 -1.7072 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 1 0\n 5 6 1 0\n 7 6 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 1 0\n 9 4 1 0\n 10 11 2 0\n 12 13 1 0\n 12 10 1 0\n 13 19 1 0\n 13 14 2 0\n 14 16 1 0\n 15 14 1 0\n 16 17 2 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 24 1 0\n 2 25 1 0\n 3 26 1 0\n 3 27 1 0\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 6\n 12 37 1 0\n 15 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 17 42 1 0\n 18 43 1 0\n 20 44 1 0\n 20 45 1 0\n 20 46 1 0\nM END\n",
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -3.2872 3.1885 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1610 1.9441 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3775 1.1175 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0535 -0.2271 0.2409 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2495 -1.2837 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6633 -2.6071 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2517 -2.7384 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7643 -1.8824 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9644 -0.4539 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3788 -0.0560 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5616 0.0302 1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3809 0.2859 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6893 0.7408 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7567 -0.2004 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4151 -1.7106 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2392 0.2348 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0977 1.4083 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2911 2.4078 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9198 2.0891 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7734 2.9997 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3016 3.3733 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3913 3.8955 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1290 3.6423 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0958 1.3414 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3686 1.9237 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5414 1.7228 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2243 0.9110 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9353 -1.0271 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1021 -1.1663 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0272 -2.8698 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2289 -3.3055 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6486 -2.2806 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8022 -3.6903 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3079 -2.0839 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3981 -2.1692 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9545 0.0414 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3996 0.1016 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2611 -2.3540 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5974 -1.6883 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4175 -1.9438 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7489 -0.5436 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3131 1.7696 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3152 3.2929 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4043 3.1022 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0079 4.0381 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0175 2.6639 -0.1639 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 1 0\n 5 6 1 0\n 7 6 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 1 0\n 9 4 1 0\n 10 11 2 0\n 12 13 1 0\n 12 10 1 0\n 13 19 1 0\n 13 14 2 0\n 14 16 1 0\n 15 14 1 0\n 16 17 2 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 24 1 0\n 2 25 1 0\n 3 26 1 0\n 3 27 1 0\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 6\n 12 37 1 0\n 15 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 17 42 1 0\n 18 43 1 0\n 20 44 1 0\n 20 45 1 0\n 20 46 1 0\nM END\n",
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -3.3510 3.3980 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1036 2.0255 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5625 1.0660 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1872 -0.2903 0.6695 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5235 -1.0879 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2017 -2.5737 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6675 -3.0828 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2379 -2.3039 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0851 -0.6371 -0.4375 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2191 -0.4799 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4475 -0.2438 1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1177 -0.2267 -0.8309 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5100 -0.1166 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0754 -1.6185 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4808 -2.8219 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4614 -1.4147 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1200 -0.2486 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6452 0.8890 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2630 0.9100 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3185 2.2425 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3294 3.4925 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2973 3.9113 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0519 3.7153 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9038 1.5753 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3220 1.7201 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5037 1.3402 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0614 1.0718 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3760 -0.5560 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6721 -1.2061 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5023 -2.6868 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0179 -3.1947 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1914 -2.6649 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7188 -4.0136 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9472 -2.5797 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2929 -2.6811 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4224 -0.1059 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8929 -0.4045 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3886 -3.1465 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4450 -2.7607 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9044 -3.5950 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9349 -2.2876 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -0.1998 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0782 2.0075 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2135 2.6648 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0233 2.6864 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4631 1.8492 -1.1313 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 1 0\n 5 6 1 0\n 7 6 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 1 0\n 9 4 1 0\n 10 11 2 0\n 12 13 1 0\n 12 10 1 0\n 13 19 1 0\n 13 14 2 0\n 14 16 1 0\n 15 14 1 0\n 16 17 2 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 1 21 1 0\n 1 22 1 0\n 1 23 1 0\n 2 24 1 0\n 2 25 1 0\n 3 26 1 0\n 3 27 1 0\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 6\n 12 37 1 0\n 15 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 17 42 1 0\n 18 43 1 0\n 20 44 1 0\n 20 45 1 0\n 20 46 1 0\nM END\n"
] |
CHEMBL103::en2_A3:R;A6:S;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 2 | 1 | 98 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.9771 -1.7121 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1347 -0.9362 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0734 -0.6879 -1.9663 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5128 0.2225 0.1216 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4180 -0.0623 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0418 0.5290 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1347 0.4140 0.6865 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2361 0.8629 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9584 0.3236 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8210 -0.7635 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8118 -0.4277 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9753 -0.9657 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8814 -0.6952 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1286 -1.1209 -0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3415 0.0266 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0821 0.3134 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2424 0.5747 -0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9297 2.0654 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6501 0.7996 -0.7486 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1716 -0.3702 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 -0.0968 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1715 0.5135 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1887 2.0755 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0221 -1.6576 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9073 -2.7681 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1635 -1.4043 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1737 1.1915 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3546 -1.1280 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2941 0.3038 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6501 0.1561 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1615 1.7075 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8980 -0.8692 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1430 2.0178 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6776 0.0309 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8243 1.0978 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2003 -1.5225 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3361 -1.1841 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4369 -1.8659 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8111 -0.0863 -3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8231 1.2836 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5125 -0.5898 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5654 1.2319 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0546 2.0547 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4125 2.7360 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1471 2.0990 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6091 1.6165 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2097 -1.1980 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5291 -0.4488 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8564 -1.1892 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4638 0.6328 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3233 2.7726 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8474 2.4418 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9731 2.4057 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 4 1 0\n 3 2 2 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 1 0\n 12 11 2 0\n 13 14 2 0\n 13 12 1 0\n 15 13 1 0\n 16 15 1 0\n 16 17 1 0\n 17 18 1 1\n 17 11 1 0\n 19 17 1 0\n 19 8 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 6\n 22 4 1 0\n 22 7 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 4 27 1 1\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 1\n 8 33 1 1\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 12 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 16 42 1 0\n 18 43 1 0\n 18 44 1 0\n 18 45 1 0\n 19 46 1 6\n 20 47 1 0\n 20 48 1 0\n 21 49 1 0\n 21 50 1 0\n 23 51 1 0\n 23 52 1 0\n 23 53 1 0\nM END\n"
] |
CHEMBL107747::en0_A6:S;A10:R | CHEMBL107747 | 0 | 3 | 99 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -3.4045 0.7657 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7789 0.6874 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2846 0.8924 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2206 2.2318 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6863 2.2259 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2766 1.7597 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9706 0.8289 -0.7623 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3835 0.1005 -0.8156 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5679 0.4229 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3863 1.3219 0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7357 -0.1795 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5541 -1.9222 -0.6673 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8460 0.0992 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1004 -0.2753 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9057 -1.5953 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8249 -1.9236 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7917 -1.1516 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0601 0.0534 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9433 0.3598 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9933 -0.4971 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5030 -1.4574 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0533 -0.4015 -0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9619 -1.4789 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3894 -2.2971 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4104 -2.7817 0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3258 -2.3250 1.4494 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0874 1.0932 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8109 -0.1864 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3662 1.5723 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6246 0.8876 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6500 1.8197 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5330 -0.1587 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1328 2.8887 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6039 2.5107 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2982 1.3300 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8745 3.2292 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8371 1.4569 -2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8051 2.6379 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0570 1.2457 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5905 -0.3159 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0806 0.3422 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5630 -2.5248 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7752 1.1921 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4667 -0.6051 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1277 -2.0200 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5215 -2.9122 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6655 -1.3837 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5333 0.4093 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2759 1.1524 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1358 -0.9395 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4716 -1.9893 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3967 -2.9385 2.0136 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 2 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 9 10 2 0\n 11 9 1 0\n 11 13 1 0\n 12 11 1 0\n 14 15 2 0\n 14 13 1 0\n 16 15 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 14 1 0\n 20 7 1 0\n 20 22 1 0\n 21 20 2 0\n 22 2 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 6\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -3.1312 0.7386 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8068 0.9261 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0000 0.8940 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2311 2.1014 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6924 2.1405 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2378 1.8313 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7868 0.8131 -0.7706 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4870 0.2460 -0.8515 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3092 0.4669 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1449 0.8476 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7165 -0.3000 -0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4539 -2.0249 -1.1421 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5786 -0.5251 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9068 -0.9393 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2075 -2.2860 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5668 -2.8880 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3589 -2.0148 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1665 -0.6966 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0390 -0.1125 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7732 -0.2734 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5344 -1.3572 -1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1038 -0.1340 -0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1136 -1.4740 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4506 -2.3175 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4222 -2.7380 0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3552 -2.4122 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0585 0.9279 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8894 -0.3214 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2800 1.3874 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5684 1.0184 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5747 1.8223 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5234 -0.1129 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0467 2.9839 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4074 2.6181 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2581 1.4426 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8300 3.1708 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9981 1.4330 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5731 2.5502 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9601 1.2786 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8178 -0.1497 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1413 0.2566 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1659 -2.8835 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7963 0.6038 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0650 -1.0735 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5411 -3.0298 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6078 -3.8862 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2783 -2.5052 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9570 0.0349 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8543 0.8330 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0111 -0.9206 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5710 -2.0302 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2151 -2.9656 2.2964 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 2 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 9 10 2 0\n 11 9 1 0\n 11 13 1 0\n 12 11 1 0\n 14 15 2 0\n 14 13 1 0\n 16 15 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 14 1 0\n 20 7 1 0\n 20 22 1 0\n 21 20 2 0\n 22 2 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 6\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -3.2245 0.7599 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7353 0.7808 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4096 0.9245 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9976 2.0960 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6214 2.2254 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3636 1.6846 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8429 0.5408 -0.6446 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3583 0.2105 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3056 0.5522 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4287 1.1431 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8346 -0.1370 -0.5473 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6474 -1.5151 -1.6879 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7111 -0.1626 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1572 -0.2767 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7089 -1.7091 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1392 -1.7889 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7038 -0.5891 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2241 0.4666 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0407 0.8518 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8095 -0.4382 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5105 -1.3847 -1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1680 -0.2354 -0.4397 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0583 -1.3848 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4194 -2.1439 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4020 -2.7449 0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3425 -2.4058 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1262 1.0102 2.6205 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 -0.3858 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5114 1.5985 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5370 0.9764 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6368 1.7097 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6644 -0.0718 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1717 2.9373 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4448 2.5362 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5377 1.3894 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8082 3.0905 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1117 1.5529 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6564 2.6455 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9805 1.0975 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5864 -0.3037 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2385 0.8239 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5796 -2.6212 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6663 0.7328 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4635 -1.2081 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1452 -2.5391 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3684 -2.7679 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7016 -0.8090 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8725 1.6276 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5883 1.7930 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0509 -0.8989 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4399 -2.0921 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3317 -3.0542 2.1743 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 2 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 9 10 2 0\n 11 9 1 0\n 11 13 1 0\n 12 11 1 0\n 14 15 2 0\n 14 13 1 0\n 16 15 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 14 1 0\n 20 7 1 0\n 20 22 1 0\n 21 20 2 0\n 22 2 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 2 0\n 24 26 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 6\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n"
] |
CHEMBL1042::en0_A4:S;A14:R;A16:S;A17:R;A27:R | CHEMBL1042 | 0 | 2 | 102 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 6.6765 -1.7112 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6875 -0.6486 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9192 0.1993 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8536 1.6655 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2298 2.3328 -0.4755 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.2621 3.6373 -0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6770 1.9277 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5351 0.2365 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4930 -0.2936 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1601 0.5054 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8578 -0.0728 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5866 -1.4693 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4454 -1.6628 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8964 -0.8926 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4771 0.3800 0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5107 1.2251 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5577 1.1840 -0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1259 0.9501 -0.2496 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9002 1.6714 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6516 1.0742 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0035 0.8684 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3410 -0.6977 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7937 -0.9548 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1622 -2.4268 1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9158 -0.1448 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3168 1.0320 -1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1765 0.6433 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7299 0.8239 -0.7566 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.0347 -2.0922 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7519 -2.2642 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0716 -0.2412 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8934 -0.1088 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1665 1.8355 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6155 2.0494 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7299 1.8428 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3017 4.1120 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3124 2.4004 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2146 1.9462 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2395 -1.2200 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1471 1.6089 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2932 -1.9428 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5087 -1.8645 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1273 -2.7149 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5976 -1.3399 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3023 -1.3778 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6316 -1.2011 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7187 0.6090 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6951 1.2362 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9545 2.0600 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8224 2.3734 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2346 -0.1457 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6978 2.4391 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5785 2.1631 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6692 1.0203 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0350 0.5381 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5033 2.2330 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3193 1.0922 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6575 1.4627 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6563 -1.3003 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5187 -0.7063 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9906 -0.5209 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1401 -2.7572 2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2010 -2.6307 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0650 -2.7912 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6765 0.4567 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3087 0.5527 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5280 -0.7629 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4045 1.9248 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0016 0.0798 -2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2774 -0.5935 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7958 1.0290 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9745 1.6777 -0.5616 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 1 0\n 5 4 1 0\n 6 5 1 0\n 7 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 2 1 0\n 10 9 1 0\n 11 10 2 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 1\n 17 18 1 0\n 17 15 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 24 23 1 0\n 25 23 1 0\n 26 27 1 0\n 26 17 1 0\n 27 28 1 0\n 28 11 1 0\n 28 15 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 6\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 6\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 1\nM END\n",
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 6.8577 -1.7536 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8394 -0.4253 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9108 0.1361 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7156 1.7688 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1992 2.2629 -0.1923 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.4054 3.6047 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7691 1.9093 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6912 0.3753 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3502 -0.3566 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2619 0.4113 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0810 -0.1261 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7860 -1.6215 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4482 -2.0148 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7891 -1.2649 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5735 0.2829 -0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6488 0.6715 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7689 1.0425 -1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1260 0.5226 -1.0282 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9604 1.2159 -2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7685 0.7480 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2691 0.5810 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7444 -1.0012 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1851 -1.1868 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5950 -2.5621 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9710 -0.2548 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9776 0.9434 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3518 0.8751 -2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7591 0.8923 -0.7610 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.8038 -2.1667 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8705 -2.4357 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2135 -0.2441 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7953 -0.0012 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2038 1.9917 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8648 2.3009 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8337 2.0067 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3469 4.1600 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1343 2.3605 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3740 1.9757 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4414 -1.3618 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0364 1.5520 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6449 -1.8737 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5214 -2.2833 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2660 -3.1646 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7186 -1.9572 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8538 -1.5269 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6400 -1.6690 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8915 -0.1967 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5943 1.1091 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2642 1.3960 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7678 2.0758 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1771 -0.6133 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7224 2.0013 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1456 2.0560 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3368 0.5543 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3939 0.0629 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6327 1.9348 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6983 0.7019 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8052 1.2903 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1123 -1.5760 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4881 -0.9197 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4832 -0.8562 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8052 -3.0981 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2519 -2.6839 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5443 -3.1767 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8584 0.3020 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2639 0.3390 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4201 -0.8945 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2155 2.0654 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5594 0.2596 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7891 -0.3992 -2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0515 1.3753 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9490 1.6319 -0.5631 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 1 0\n 5 4 1 0\n 6 5 1 0\n 7 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 2 1 0\n 10 9 1 0\n 11 10 2 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 14 1 0\n 15 16 1 1\n 17 18 1 0\n 17 15 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 24 23 1 0\n 25 23 1 0\n 26 27 1 0\n 26 17 1 0\n 27 28 1 0\n 28 11 1 0\n 28 15 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 6\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 6\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 1\nM END\n"
] |
CHEMBL1042::en2_A4:S;A14:S;A16:S;A17:R;A27:R | CHEMBL1042 | 2 | 1 | 104 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n -7.3357 0.4037 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8397 -0.9325 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7791 -1.7809 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1854 -2.4816 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8053 -3.1091 0.0640 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0668 -3.1126 1.5790 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1792 -2.4673 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3793 -1.1993 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2737 -0.2215 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9736 -0.3378 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1899 0.4776 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5000 1.9178 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4783 2.9401 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1446 2.5628 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3212 0.9528 -0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1094 1.1445 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6644 0.4338 0.4323 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9221 1.1694 -0.1339 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4042 0.9579 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9268 0.4101 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3042 1.3283 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4206 0.7042 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0381 -0.5926 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2451 -1.7269 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4517 -0.5230 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3291 -0.9087 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1835 -1.1298 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7028 0.2071 0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.1835 0.6787 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4551 1.1760 -2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7530 -1.2917 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7604 -2.6905 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1252 -1.7371 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1395 -3.3206 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0365 -4.3100 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6187 -3.0640 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8957 -2.7605 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6731 -3.1027 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8194 0.9744 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6503 -1.3165 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5540 2.1727 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4201 1.9696 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7832 3.8760 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7394 2.8901 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4112 3.2351 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0988 2.3994 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5811 0.3945 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3353 1.9859 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0294 0.8671 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5638 0.8663 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8404 2.2389 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0505 0.3102 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2174 0.4796 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5833 1.9444 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5446 0.3839 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2041 -0.4354 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6385 1.3490 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9309 2.2682 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1874 1.5215 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6721 0.6317 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8109 -0.6017 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3927 -1.5459 3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0979 -1.7704 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9889 -2.5790 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4303 -0.6047 3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0773 -1.3246 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9133 0.5370 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8395 -1.2375 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7616 -1.6280 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4882 -1.5283 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4427 -2.0827 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9487 0.0341 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 5 4 1 0\n 5 6 1 0\n 7 5 1 0\n 8 7 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 28 1 0\n 11 12 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 6\n 15 14 1 0\n 15 17 1 0\n 15 28 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 21 22 1 0\n 23 22 1 0\n 23 25 1 0\n 23 24 1 0\n 26 17 1 0\n 27 26 1 0\n 27 28 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 6\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 1\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 1\nM END\n"
] |
CHEMBL106687::en0_A19:R | CHEMBL106687 | 0 | 13 | 105 | [
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.7579 1.4810 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3395 2.6672 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8459 2.9962 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3461 2.4247 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9385 0.9868 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1029 0.5028 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6273 1.1061 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8567 0.4739 2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8161 -0.9843 2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6457 -1.2439 3.4488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3889 -2.7882 3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8687 -3.4930 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6209 -3.7338 2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5663 -2.4138 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1578 -1.8673 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3106 -0.4843 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4037 -0.7757 0.9179 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0974 -0.6779 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4096 -0.4390 -1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6781 -1.2453 -0.4505 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6721 -2.3176 -1.3673 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3073 -0.0950 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2552 1.1082 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2566 2.3133 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0990 3.4942 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9343 4.7458 0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1324 1.0082 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2209 1.0337 -2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9040 1.6698 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8241 3.1406 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6911 3.6022 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6839 3.8808 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4553 2.3010 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8849 2.4839 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4117 2.9388 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2464 0.8671 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9747 0.3804 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9648 -0.6444 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5608 0.9884 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6996 2.1982 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1598 0.7006 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4651 1.0352 3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8519 1.0938 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2672 -1.3883 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4256 -1.4049 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8612 -1.0140 4.2946 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6538 -0.8221 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3607 -3.3704 3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5773 -3.0438 4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9943 -2.9354 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3265 -4.5016 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9949 -4.2218 3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0461 -4.3942 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5288 -2.7080 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2800 -1.7753 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5924 -2.3625 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3144 -1.3956 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0043 0.0820 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6818 0.0323 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1448 -0.9695 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9844 -1.4723 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6355 -3.1092 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7055 -2.3414 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8292 0.5036 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5920 -0.2652 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5325 0.8048 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2741 1.6161 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8807 2.8630 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3429 1.9703 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4983 3.0872 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0261 3.7299 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2630 5.1041 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3927 5.2944 -0.3100 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.9808 1.3565 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6054 2.7788 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8919 2.9742 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2139 2.2481 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7347 1.0701 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9621 0.3847 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3716 0.9948 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6070 0.2858 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1739 -1.2425 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1233 -1.6963 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5803 -3.0705 2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1882 -3.5400 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2650 -3.8328 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3544 -2.6695 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0730 -1.6294 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1694 -0.5614 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5195 -0.8455 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3200 -0.5587 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7355 -0.0116 -1.6815 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6713 -1.0876 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.6874 -2.0551 -1.9247 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6233 0.0450 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5885 0.7868 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5513 1.9716 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3980 2.8250 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3080 4.0957 1.5155 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2102 0.9544 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2352 1.0203 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8264 1.6078 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7374 3.0405 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6835 3.6100 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5840 4.0373 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4726 2.4339 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0879 2.0415 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5908 2.9118 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9455 1.1711 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4569 0.0024 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6428 -0.8599 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3587 0.5255 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5726 2.0653 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9795 0.7396 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1609 0.3728 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 1.0767 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8020 -1.1150 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2115 -1.6169 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4724 -1.2579 3.5633 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2219 -1.1484 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6918 -3.7255 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0469 -3.2405 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2609 -2.7699 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7427 -4.4882 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6979 -4.6872 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3187 -4.3234 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2798 -2.9159 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9133 -2.1471 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4723 -2.1188 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1247 -1.2825 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9712 -0.1807 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9151 0.3306 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0206 -1.3300 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9717 -1.6880 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6340 -3.1961 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6754 -1.9028 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4025 0.6549 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4938 -0.4092 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7134 0.3693 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6587 1.4076 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3942 2.6310 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6408 1.6696 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6826 2.2780 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3539 3.2289 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5835 4.5063 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9598 4.8964 0.8858 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.9812 1.5190 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4146 2.7575 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8820 2.9233 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2638 2.3676 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9399 0.7701 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1290 0.1444 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5374 0.7845 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8071 -0.0244 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5202 -1.5424 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4298 -1.9130 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4125 -3.5440 2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9159 -4.2481 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3977 -4.4974 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3949 -3.4616 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5750 -2.6398 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4881 -1.6864 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7652 -1.8999 -0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4749 -2.0512 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0190 -1.8268 -2.6819 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9923 -2.6482 -1.3534 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.1284 -3.7562 -2.2248 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8117 -1.5260 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9023 -0.3786 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6858 0.8610 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7588 2.0008 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5626 2.9374 -0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0380 0.6535 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2154 0.9251 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9414 1.5951 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8872 3.1407 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6422 3.6626 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6950 3.9207 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4754 2.4337 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0170 2.2161 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3668 2.8892 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2445 0.7972 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9177 0.3033 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1507 -0.9614 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6021 0.4995 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6768 1.8553 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0015 0.4167 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2227 0.3009 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8278 0.5369 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3109 -1.5090 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3431 -1.8019 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5587 -1.4970 3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3674 -1.6871 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2724 -3.9762 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4801 -3.9006 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3377 -3.6329 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3869 -5.2014 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8380 -5.1967 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6685 -5.0005 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6508 -3.5963 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3359 -2.7814 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6028 -3.4418 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5322 -2.3344 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2003 -0.9186 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2547 -1.1909 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1193 -2.2391 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1642 -3.0090 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8948 -4.8321 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0202 -3.8307 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5244 -1.2419 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9521 -2.0635 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0675 -0.5513 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9052 0.0890 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7339 1.0948 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7577 0.3461 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9828 1.7077 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6095 2.2993 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7811 3.6629 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9354 3.5004 -1.5486 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 9.0300 1.5139 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6011 2.7163 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9956 2.8051 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3345 2.0851 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7813 0.7274 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0099 0.2730 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6407 0.7347 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7084 0.0205 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4979 -1.4508 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4092 -1.8844 2.4351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1727 -3.5449 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7395 -3.8479 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9833 -3.8211 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5756 -2.5255 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9901 -1.5559 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7287 -0.5761 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3153 -0.1709 -0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6323 -0.1584 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8641 0.2608 -2.7448 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0769 -0.3306 -1.9433 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2468 -1.2660 -2.9812 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7716 1.2118 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5941 2.1445 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1820 3.4072 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0398 4.5466 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7995 5.8313 -0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1424 0.9817 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2230 0.9944 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9156 1.5899 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8471 3.2430 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6625 3.4444 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6940 3.9686 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5611 2.6382 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0313 2.2091 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2040 2.7548 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2427 0.8660 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7097 0.2077 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9209 -0.7229 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5030 0.3251 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6837 1.7656 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1220 0.6222 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3354 0.3193 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6847 0.5758 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2390 -1.6344 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4549 -2.0676 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6232 -1.7211 3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3267 -1.5152 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1410 -4.0675 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1605 -3.7626 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9760 -3.2410 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9530 -4.9840 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3990 -4.3949 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0329 -4.2490 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7874 -2.4786 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2104 -2.0977 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2768 -2.1592 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1331 -1.4824 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4393 0.1806 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2335 0.1718 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7405 -0.5283 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6131 -0.4946 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6379 -2.2093 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9519 -0.9277 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3161 1.5141 -3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8207 1.0340 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9953 1.8971 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4019 2.3763 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6213 3.8979 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1691 3.5051 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7670 4.0410 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9511 4.6936 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8434 6.3239 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7991 6.3558 -1.1334 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.9692 1.4877 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3627 2.8580 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0672 2.8691 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2592 2.2080 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8728 0.6257 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9945 0.1264 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5937 0.7749 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7933 0.0428 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4735 -1.3420 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3276 -1.8478 2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0313 -3.4993 2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2840 -3.9891 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1489 -3.8816 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8242 -2.6412 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4934 -1.7558 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3692 -0.2708 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7445 -0.5492 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4872 -0.7863 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8700 -0.5747 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7587 -0.9575 -0.8712 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.1256 -2.1068 -1.6396 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6923 0.2373 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4585 1.6169 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2768 2.7416 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8339 3.9018 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6950 4.9408 -0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2184 0.8815 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0249 0.9669 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7961 1.7124 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9703 3.0784 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7586 3.5995 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7633 4.0484 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5719 2.4559 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9829 2.3386 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4191 2.7457 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3249 0.7538 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7791 0.2043 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9775 -1.0014 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3521 0.4892 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6401 1.7124 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1991 0.4689 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3192 0.0426 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8860 0.7407 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0637 -1.6216 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3817 -2.0135 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5131 -1.7150 3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4156 -1.3453 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0227 -3.9137 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2730 -3.7578 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7728 -3.1797 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9082 -4.7949 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3790 -4.6243 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4837 -4.4245 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8254 -2.9116 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5344 -2.2575 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7971 -2.1772 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4051 -1.3486 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9233 0.1714 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0691 0.2504 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2378 -0.5578 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2465 -1.1504 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3254 -2.9972 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1279 -1.9622 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4945 0.6558 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8288 0.0856 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6885 1.2081 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3620 1.7663 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0138 2.8985 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3417 2.4119 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2597 3.5738 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9817 4.1242 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9479 5.8262 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2219 5.5145 -1.1843 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.9080 1.5710 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4649 2.9956 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9068 2.9226 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1485 2.3044 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8151 0.7572 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1058 0.0663 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7141 0.7951 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7983 0.0554 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4426 -1.3010 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3465 -2.0399 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0861 -3.4139 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8428 -4.0434 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9358 -4.1695 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6321 -2.7473 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4785 -1.9881 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2824 -0.7941 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5803 -1.1469 -0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0630 -1.1360 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5967 -1.0250 -3.3162 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7227 -1.3025 -2.3393 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.8683 -2.5114 -3.0408 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3505 0.0022 -2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9708 1.1028 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6871 2.5126 -2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4657 3.7114 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9449 4.7821 -2.1031 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2143 0.9763 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0767 0.8016 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9172 1.6203 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9278 3.0585 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7254 3.5069 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6645 4.0691 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6834 2.3161 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0070 2.3036 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3450 2.8503 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1797 0.7381 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7374 0.1683 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9300 -0.7715 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4262 0.4088 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7134 1.6350 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1424 0.3864 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3535 0.0751 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8002 0.4871 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3621 -1.5573 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3634 -1.9880 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6757 -1.7258 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4265 -1.4395 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1208 -3.9667 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3760 -3.7271 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9530 -3.2330 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0854 -4.8918 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2569 -4.6957 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1875 -4.6656 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7464 -3.0861 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3235 -2.1592 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5522 -2.8558 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1524 -1.8205 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0537 -0.2214 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8827 -0.3306 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2440 -1.4090 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1096 -1.5110 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2011 -3.2562 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7301 -2.3042 -3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7693 0.3017 -3.7818 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3905 -0.1880 -2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4599 1.0349 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9231 1.2934 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1630 2.6472 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8201 2.1810 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7512 3.4549 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2746 3.8794 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0962 5.6482 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2445 5.2857 -2.6397 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.8700 1.3757 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5002 2.7862 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9899 3.0578 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1588 2.2139 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0103 0.8604 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1215 0.0545 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9019 0.6626 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1636 -0.3493 2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8703 -1.5996 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1123 -2.5083 3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9976 -3.8276 2.8058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1963 -4.3126 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2673 -4.5733 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0124 -3.3566 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1373 -2.2583 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8436 -1.0774 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3984 -1.3266 1.9175 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1578 -0.9040 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7992 -0.1516 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4856 -1.2626 1.0905 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7343 -2.0278 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4193 -0.1088 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1832 0.4206 2.6449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1225 1.7675 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8961 2.5248 4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6786 3.5317 4.5435 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1776 0.9314 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1711 0.8498 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8892 1.7039 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9398 3.1270 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7187 3.4905 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6461 4.0804 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4883 2.3568 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9362 2.1071 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4089 2.7482 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1137 0.8506 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7814 0.1098 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3337 -1.1239 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9283 0.3227 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7604 1.5093 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1920 0.3671 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8563 -0.2141 3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2244 0.0374 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7362 -2.0270 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9709 -2.1702 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4562 -2.1329 3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0826 -1.9231 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8560 -4.2509 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2802 -4.1358 3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3216 -3.5513 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6600 -5.3398 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4197 -5.4047 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7755 -4.8899 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2341 -3.6109 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7517 -3.0335 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4584 -2.6024 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0370 -1.8634 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5781 -0.7985 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7805 -0.0348 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7715 -1.8166 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6797 -1.8844 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9944 -2.9867 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7981 -1.7409 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1825 0.6234 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6172 -0.4746 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4115 -0.2669 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1132 0.9792 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8763 2.3525 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1353 1.4434 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9432 1.5268 5.0892 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6966 2.5997 4.3411 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7606 3.8465 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1743 4.2571 3.9277 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.9826 1.5974 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4668 2.8189 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7307 3.0543 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4078 2.2089 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9687 0.6555 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0952 0.0626 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6743 0.5308 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9902 0.0075 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4492 -1.4070 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4192 -2.1477 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1795 -3.4628 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6491 -4.0353 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9019 -4.1885 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7342 -2.7743 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5969 -1.7167 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3539 -0.7617 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8106 -1.1408 -0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3204 -0.9245 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7686 -0.3806 -2.3042 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7693 -1.5750 -1.6479 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5475 -2.6952 -2.4965 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7415 -0.4486 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7849 0.7379 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8071 1.7915 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9074 2.7178 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7829 3.8474 -0.9325 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0950 0.9701 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1998 0.9077 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9520 1.6192 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9254 3.1338 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6765 3.4807 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7217 4.0682 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4206 2.5947 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0694 2.1235 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2538 2.7916 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3317 0.8423 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7687 0.2522 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9688 -0.9078 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5299 0.3831 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6603 1.8584 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0564 0.4244 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2295 0.2549 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7225 0.5096 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1897 -1.5626 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3211 -1.9795 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8760 -1.7439 3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5590 -1.5011 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3215 -3.9900 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4542 -3.8063 3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0524 -3.2833 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0341 -4.9566 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0944 -4.7882 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0957 -4.5081 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8734 -3.2182 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2945 -2.5953 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4662 -2.5734 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3625 -1.5374 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3851 -0.4137 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1563 0.0774 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3682 -1.6183 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1603 -2.0887 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6241 -3.6849 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3488 -2.7079 -3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1525 -0.0763 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5918 -0.8694 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2893 0.1140 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8988 1.0102 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5578 2.1842 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7502 1.3285 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4345 2.5033 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0014 3.2252 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2518 4.4883 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1744 4.4690 -1.5453 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.9437 1.6030 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3186 2.8571 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0093 2.8768 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2548 2.1711 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9982 0.8380 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0783 0.0688 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7178 0.6161 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8671 -0.1922 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8980 -1.6547 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8013 -2.3145 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6422 -3.8806 2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2154 -4.4931 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0377 -4.9651 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9723 -3.6759 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6101 -2.7652 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9846 -1.8330 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0591 -2.6813 -1.1847 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3360 -2.6816 -2.4941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7034 -2.2728 -3.4432 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4891 -3.3947 -2.8357 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2245 -4.5017 -3.8544 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7510 -2.5584 -3.5166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2646 -1.6070 -2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1787 -0.8166 -2.9739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8991 0.1936 -1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8103 1.1855 -2.3827 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0755 0.8254 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1575 0.8707 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9494 1.5125 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9207 3.1529 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7712 3.5300 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6455 4.0793 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3516 2.4738 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7941 2.4141 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2320 2.6044 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4766 0.6412 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9882 0.2903 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3459 -0.9899 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5702 0.4683 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6390 1.5184 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4495 0.1393 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1798 0.1487 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7764 -0.0525 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6811 -1.9008 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9636 -2.1013 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7085 -1.8700 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6512 -1.9528 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7456 -4.1591 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9007 -4.1334 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4774 -3.9183 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9597 -5.4953 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4815 -5.5683 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1463 -5.3635 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1681 -4.2538 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8881 -3.0694 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6217 -3.6225 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1458 -2.4975 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1946 -1.3338 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6111 -1.2702 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6749 -3.0633 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0106 -3.9037 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2178 -5.4398 -3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7817 -4.6365 -4.6650 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2592 -1.8730 -4.2291 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3814 -3.2859 -3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7231 -2.1566 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3586 -0.9859 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8009 -0.1855 -3.6891 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2194 -1.4858 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4147 -0.5578 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0711 0.7390 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5468 1.5491 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4198 2.0248 -2.9793 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 9.1155 1.5530 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4108 2.9303 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8612 3.0555 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2428 2.2598 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6522 0.7703 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8524 0.2305 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6004 0.8222 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7262 0.1389 1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3321 -1.3738 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4207 -1.8633 2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9312 -3.4719 2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1107 -3.6138 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5608 -3.5825 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0370 -2.3894 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0945 -1.2238 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6323 -0.0225 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9968 0.0319 1.3843 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8777 0.4605 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5332 0.9800 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3856 0.3921 0.5955 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.8661 -0.5138 -0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9614 1.6031 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5101 2.3686 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2753 3.5330 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7495 4.4949 3.7684 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1820 5.9089 3.6894 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1037 0.9042 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1786 1.0557 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8172 1.6133 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8669 3.0108 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7831 3.4212 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6291 4.0866 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5144 2.4335 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9850 2.0748 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3769 2.7878 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1621 0.8494 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8371 0.1892 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9869 -0.8968 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6593 0.3082 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6782 1.8144 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0274 0.3626 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5266 0.1330 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7576 0.5862 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7496 -1.3790 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0586 -1.8813 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0133 -1.8399 3.5765 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4420 -1.3121 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7582 -4.0143 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4017 -3.6732 3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1835 -2.7379 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2588 -4.5539 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6783 -4.4167 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9199 -3.9108 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2012 -2.5344 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5241 -1.9963 2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5460 -1.5992 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9064 -0.9630 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2202 0.3921 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3893 0.9183 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4190 -0.4669 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4788 -0.3096 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9847 -1.4463 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8087 -0.2148 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8317 2.2438 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1270 1.5129 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6490 1.8305 3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4412 2.3232 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9943 4.4060 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4015 3.4081 2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1050 3.8317 4.5899 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6267 4.4946 3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2679 6.1163 4.6963 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5141 6.2443 3.2024 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 8.9569 1.3955 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4651 2.8356 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9063 2.9789 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0527 2.2049 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7613 0.7498 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9095 0.2026 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6329 0.6195 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7299 0.0735 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5211 -1.4628 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3583 -1.9430 2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2011 -3.6253 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5998 -3.9570 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8677 -4.1304 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6298 -2.8509 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1512 -1.9463 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2422 -0.5367 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7309 -0.8178 -0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3577 -0.4327 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6593 0.4133 -2.2689 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7841 -0.8701 -1.4038 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7393 -1.3233 -2.9399 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6858 0.0067 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5531 0.8000 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5636 1.8967 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5445 2.2664 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4495 3.5113 2.3031 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1236 0.9580 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0371 1.1876 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8326 1.5541 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8265 3.1441 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7266 3.5455 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5231 4.0194 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5045 2.5802 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0030 2.2282 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4456 2.6726 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2314 0.7348 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6280 0.0819 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8801 -0.9711 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5763 0.2998 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5728 1.7007 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0487 0.4454 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1527 0.1330 2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6488 0.6166 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2151 -1.5769 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5131 -2.0587 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6816 -1.7372 3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4190 -1.4903 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1967 -4.0341 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4209 -3.6993 3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9087 -3.2682 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0814 -4.9896 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1064 -4.7015 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1500 -4.6586 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7216 -3.0014 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6498 -2.3230 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7069 -2.3837 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3839 -1.3650 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1745 -0.1072 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7875 -0.0074 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2288 -1.3512 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9929 -1.6412 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6759 -2.4313 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6452 -1.0385 -3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4106 1.0826 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7585 0.0257 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6818 -0.2144 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3987 1.1365 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3025 2.7705 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5433 1.6213 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7499 1.5678 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4612 2.6665 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7116 3.3460 3.0385 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1758 4.0869 1.8234 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 9.0098 1.6716 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4463 2.8718 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8159 2.8865 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2122 2.2234 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8567 0.7514 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8869 0.1805 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6102 0.7897 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7748 0.0555 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4981 -1.5059 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3474 -1.9618 2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0104 -3.3742 2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0731 -4.0556 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6058 -4.1294 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5028 -2.7006 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6605 -1.8340 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3134 -0.6104 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8007 -0.6624 -1.4196 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7583 -0.3099 -2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9453 0.1120 -3.2588 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2350 -0.4892 -3.4003 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9873 -1.3417 -4.4069 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7307 0.7307 -3.9406 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0199 1.6457 -2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7133 2.9642 -3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0045 3.9810 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4448 5.1498 -2.2000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0991 0.8990 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2153 0.9205 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9663 1.5702 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8927 3.0927 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7773 3.5369 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5071 4.1147 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4347 2.5798 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0192 2.2339 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3779 2.9181 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2917 0.7295 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8000 0.2677 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9982 -0.8852 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6011 0.5071 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5522 1.8630 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1986 0.3997 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3083 0.1930 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5785 0.2773 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2356 -1.5630 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3155 -2.0028 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7893 -1.6989 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5105 -1.4308 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0551 -4.0523 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3295 -3.6086 3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4116 -3.3839 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1131 -4.9761 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0535 -4.8016 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7915 -4.5820 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2579 -2.8823 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0919 -2.2218 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5706 -2.3274 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3132 -1.4824 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4657 -0.1350 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8244 0.2203 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4619 -0.7617 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9617 -1.0418 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3972 -2.4075 -4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6140 -0.9141 -5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1894 1.3463 -4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5902 0.5766 -4.0870 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7223 1.2824 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0689 1.9106 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0084 3.5051 -3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6157 2.8712 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5358 3.4995 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9410 4.0793 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8994 5.7766 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6343 5.7919 -2.5496 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n",
"\n RDKit 3D\n\n 73 72 0 0 0 0 0 0 0 0999 V2000\n 9.0074 1.3668 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4716 2.8725 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8521 2.9579 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3706 2.2362 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7987 0.6925 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9665 0.1610 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6552 0.7934 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8520 0.1922 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1789 -1.1986 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2969 -1.8421 2.5661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8629 -3.3754 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3241 -3.7498 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1089 -3.7872 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8455 -2.4653 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2587 -1.2189 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9548 0.1695 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4933 -0.0297 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7931 0.5004 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9851 1.2112 -1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1197 0.1709 -1.7790 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3497 -0.3085 -2.6801 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7928 1.6084 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8510 2.5026 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3676 3.7530 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4585 4.4388 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1557 5.7376 1.0709 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3236 1.0510 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1445 1.1049 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7735 1.5621 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8418 3.2453 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7331 3.4808 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6763 4.1755 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4923 2.5178 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1988 2.3129 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2175 2.8485 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1262 0.8276 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6647 0.2573 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9406 -0.9742 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5206 0.3304 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7094 1.8542 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0490 0.6475 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3245 0.2448 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9457 0.5716 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9961 -1.5011 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3452 -1.8888 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4939 -1.6063 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4042 -1.2134 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8694 -3.9812 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2683 -3.6437 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7080 -3.0359 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8186 -4.7235 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5221 -4.5459 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2878 -4.0014 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9866 -2.4684 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6222 -2.0432 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3455 -1.7734 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3478 -1.0678 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1126 0.3628 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4218 0.8012 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0425 -0.3184 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7461 -0.2786 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4708 -1.3065 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9619 0.1644 -3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2478 2.3384 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8013 1.4897 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4127 1.7402 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8810 2.5642 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9666 4.5235 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5505 3.6642 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0892 3.8006 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4306 4.6155 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3705 6.1676 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3991 6.4307 0.7022 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 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 9 8 1 0\n 9 10 1 0\n 11 10 1 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 19 18 2 0\n 20 18 1 0\n 21 20 1 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 1 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 0\n 2 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 0\n 5 37 1 0\n 6 38 1 0\n 6 39 1 0\n 7 40 1 0\n 7 41 1 0\n 8 42 1 0\n 8 43 1 0\n 9 44 1 0\n 9 45 1 0\n 10 46 1 0\n 10 47 1 0\n 11 48 1 0\n 11 49 1 0\n 12 50 1 0\n 12 51 1 0\n 13 52 1 0\n 13 53 1 0\n 14 54 1 0\n 14 55 1 0\n 15 56 1 0\n 15 57 1 0\n 16 58 1 0\n 16 59 1 0\n 17 60 1 0\n 20 61 1 1\n 21 62 1 0\n 21 63 1 0\n 22 64 1 0\n 22 65 1 0\n 23 66 1 0\n 23 67 1 0\n 24 68 1 0\n 24 69 1 0\n 25 70 1 0\n 25 71 1 0\n 26 72 1 0\n 26 73 1 0\nM END\n"
] |
CHEMBL103::en3_A3:S;A6:S;A7:S;A16:R;A18:R;A21:S | CHEMBL103 | 3 | 1 | 118 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.4475 -0.0833 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3379 -0.3151 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4041 -0.6458 1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1769 0.5502 0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2659 1.6004 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8212 1.3731 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9739 0.6572 -0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2276 -0.2780 -1.2438 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0016 0.7158 -1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3724 0.0758 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1532 -0.0829 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3422 0.5088 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9825 0.5801 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2887 0.8437 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0552 0.1854 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8454 0.1895 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2995 -0.7981 0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0396 -2.0365 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7304 -0.9813 -0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1528 -0.9962 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4439 -1.2841 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1832 -0.5752 -0.1774 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7020 -1.4873 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5115 -0.1057 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6417 -1.0111 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5475 0.9075 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9178 1.2498 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4330 2.6514 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0938 1.3900 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3602 2.4424 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9084 1.0826 -2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5871 1.0891 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0937 -0.9146 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5801 1.5489 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6799 1.0601 -2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0641 0.6427 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0822 -0.9406 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0198 0.7503 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3280 1.3216 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4851 -0.5049 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2745 1.2490 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1619 -0.1495 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2081 -2.2489 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1341 -2.2275 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6055 -2.9155 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8492 -2.1340 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1200 0.1550 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4994 -1.8068 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8863 -1.2071 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3420 -2.2572 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9127 -2.3040 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8888 -1.4790 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3747 -1.0204 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 2 1 0\n 5 4 1 0\n 6 5 1 0\n 6 7 1 0\n 7 22 1 0\n 8 7 1 0\n 8 19 1 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 12 2 0\n 11 17 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 1 0\n 16 15 1 0\n 17 18 1 1\n 17 16 1 0\n 19 17 1 0\n 19 20 1 0\n 21 20 1 0\n 22 23 1 6\n 22 4 1 0\n 22 21 1 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 4 27 1 1\n 5 28 1 0\n 5 29 1 0\n 6 30 1 0\n 6 31 1 0\n 7 32 1 1\n 8 33 1 6\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 12 38 1 0\n 15 39 1 0\n 15 40 1 0\n 16 41 1 0\n 16 42 1 0\n 18 43 1 0\n 18 44 1 0\n 18 45 1 0\n 19 46 1 6\n 20 47 1 0\n 20 48 1 0\n 21 49 1 0\n 21 50 1 0\n 23 51 1 0\n 23 52 1 0\n 23 53 1 0\nM END\n"
] |
CHEMBL1040::en0_A4:S;A14:R;A16:S;A17:R;A28:R | CHEMBL1040 | 0 | 2 | 119 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -7.2270 -2.0788 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9576 -1.1566 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9314 -0.4587 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4376 0.8578 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4014 1.7715 -0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.7244 3.0497 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0614 1.4609 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7479 -0.1851 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3579 -0.5952 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2403 0.3037 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1045 -0.2292 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8354 -1.6423 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3303 -1.9848 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4118 -1.2894 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4278 0.0207 0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0057 0.5988 -1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5415 0.9589 0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9664 1.0172 0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4371 1.5817 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5197 -0.4978 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1781 -0.3788 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9496 -0.8879 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4435 -0.7680 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9346 -1.6029 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9053 0.7295 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6853 -1.1309 -1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0704 0.9363 2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3911 0.9704 2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8642 0.7638 0.9073 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.9795 -2.6755 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3560 -2.3390 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6321 -1.3465 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3887 -0.3989 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9689 1.3370 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3226 0.5980 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5790 1.5545 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5195 3.5690 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4486 1.9451 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9659 1.5619 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4347 -1.5288 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4100 1.4067 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3830 -1.8997 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2118 -2.2267 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1761 -1.7284 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4084 -3.1106 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5446 -1.6993 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1561 -1.6674 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2261 1.4888 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0950 0.4145 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6536 -0.0124 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3930 2.0883 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3440 1.5972 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6533 2.4511 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9676 0.9207 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2850 1.8206 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1158 -0.8917 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2561 -1.0101 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4179 0.5891 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5723 -1.1454 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4652 -1.8090 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4600 0.0265 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7522 -1.0396 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4197 -2.6319 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3022 -1.5563 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8300 1.0377 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0276 0.8032 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2413 1.5130 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3852 -1.8609 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3637 -0.1968 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5613 1.5343 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8077 0.0659 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8950 1.7706 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3390 1.6993 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 8 1 0\n 2 1 2 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 8 1 0\n 7 5 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 29 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 16 1 6\n 15 14 1 0\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 20 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 1 0\n 23 25 1 0\n 23 24 1 0\n 26 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 6\n 18 52 1 1\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 6\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.9634 -2.0343 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8310 -0.7613 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9468 -0.5699 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6328 0.7614 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5466 1.6444 -0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.7476 3.0495 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0447 1.2952 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7123 -0.0241 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5084 -0.5452 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1739 0.1053 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0868 -0.1980 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8299 -1.5630 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3049 -2.0694 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6434 -1.3196 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2202 0.3006 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3438 0.7544 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4965 1.0387 0.6054 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9086 1.0571 0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2724 1.7920 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4900 -0.3393 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0576 -0.0941 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5935 -0.6850 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0328 -0.6928 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9075 -1.3913 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7305 0.9566 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1126 -0.6862 -3.1975 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1355 0.6912 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1133 0.6822 2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8608 0.7274 0.7413 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.0273 -2.6833 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3898 -2.3654 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7324 -1.2147 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3007 -0.3846 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7770 1.3211 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2931 0.7532 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4781 1.5645 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7882 3.5774 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2482 1.9537 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8407 1.4524 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1945 -1.5180 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4691 1.3111 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2101 -1.9969 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1360 -2.2261 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0735 -1.8324 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2381 -3.2192 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4559 -1.4677 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0631 -1.5693 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3453 1.6839 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0969 0.8930 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7031 0.1458 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2870 2.0474 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4715 1.5675 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8012 2.6828 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9120 1.1550 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4088 1.9397 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5640 -0.8516 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1943 -0.9344 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4684 0.7999 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6084 -0.9336 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2663 -1.6989 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1272 0.2184 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9911 -1.1595 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4534 -2.5407 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8549 -1.5084 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8054 1.2239 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4379 1.0873 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7701 1.6584 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8443 -1.6041 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4617 -0.4411 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6307 1.3827 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8379 -0.1026 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6673 1.6114 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2878 1.8042 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 8 1 0\n 2 1 2 0\n 3 4 1 0\n 3 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 8 1 0\n 7 5 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 29 1 0\n 11 12 1 0\n 12 13 1 0\n 14 13 1 0\n 15 16 1 6\n 15 14 1 0\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 20 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 1 0\n 23 25 1 0\n 23 24 1 0\n 26 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 1\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 6\nM END\n"
] |
CHEMBL1050::en0_A9:R;A10:S;A13:S;A23:R;A26:S | CHEMBL1050 | 0 | 4 | 121 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.9111 2.4129 -3.9395 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0746 1.8893 -2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2819 1.9736 -2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0057 1.7523 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3273 1.8104 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9987 1.3703 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5149 0.1301 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3979 -0.3982 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1468 -1.7536 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1792 -2.3616 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1812 -1.7016 0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9193 -0.8969 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2627 -0.4417 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4194 -1.5475 0.2245 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6068 -2.2092 -1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8066 -1.1663 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5240 -0.4620 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1407 1.0318 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7173 1.9706 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4840 3.1252 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2096 3.4383 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4475 2.3491 -2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9354 1.1561 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1936 -0.9056 1.9685 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3702 0.4876 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5054 -1.3952 2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8192 -2.5896 1.7551 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2627 -2.8663 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4193 1.7726 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1694 2.5404 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6133 0.8000 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1120 0.8821 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6084 2.7250 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0573 1.4324 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2293 2.0377 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2031 -0.7340 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9079 0.5534 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2972 -1.7232 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8692 -2.1847 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8639 -3.2322 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9539 -2.3910 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0340 -1.5063 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3814 -0.0510 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2996 -0.1163 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8468 0.2587 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9168 -2.5494 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0059 -2.9035 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0959 -2.2494 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2908 -0.6847 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1128 -0.8687 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4364 -0.1406 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0282 1.8408 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3037 3.8857 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8308 4.4564 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5437 2.7505 -3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4001 0.5108 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6991 -0.9030 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2461 0.9357 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4573 -0.8359 2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3651 -1.8265 3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4438 -3.5987 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6587 -2.9688 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 2 0\n 20 19 1 0\n 21 20 2 0\n 22 23 2 0\n 22 21 1 0\n 23 18 1 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 1\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 6.1696 2.4359 -3.8951 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1111 2.1445 -2.8556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2471 1.9651 -2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9320 1.7372 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2012 1.8411 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9889 1.7682 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3015 0.4130 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1157 0.3496 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5700 -0.9229 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2727 -1.5674 0.3232 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8914 -0.5981 0.7316 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4148 0.3379 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5386 1.2983 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9241 0.3977 0.2386 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4044 -0.1693 -0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8456 1.2007 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6068 2.2246 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6969 3.2836 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1063 4.2276 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2511 5.1790 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7759 5.1651 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3785 4.3545 -2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2878 3.4227 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2410 0.3555 1.8411 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1034 1.5701 1.6488 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7870 -0.6154 2.6091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7907 -2.1419 1.7096 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2514 -2.4698 1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3166 1.6164 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1415 2.4811 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6681 0.7416 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8763 0.9143 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7953 2.5956 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1656 1.9400 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4227 2.5705 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8338 -0.4168 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7602 1.2479 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7480 -0.8457 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2103 -1.7884 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0026 -2.3116 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6627 -1.0215 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6618 -0.1365 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7399 0.7984 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4088 1.6876 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6435 1.8557 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5912 -0.3388 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7025 -0.9565 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6415 0.6337 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3353 1.8156 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9936 1.7447 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4536 2.8042 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4103 4.2832 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8116 5.8524 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1073 5.9914 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1870 4.4142 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7869 2.6670 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1385 0.4760 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2130 2.0396 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8251 -0.1437 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6995 -0.8374 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3724 -2.8013 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7527 -2.5349 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 2 0\n 20 19 1 0\n 21 20 2 0\n 22 23 2 0\n 22 21 1 0\n 23 18 1 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 1\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 6.0095 2.5586 -3.8526 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0839 2.0761 -2.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5413 1.9394 -2.1267 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1039 1.7129 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3052 1.8475 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9939 1.4665 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4659 -0.0043 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5482 -0.2092 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1631 -1.7427 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9952 -2.3634 -0.1221 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3939 -1.4741 0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6974 -0.8826 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2344 -0.3005 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1898 -1.1487 -1.6423 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1647 -1.8481 -2.9213 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5727 -0.6507 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0563 0.0794 -2.8578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6231 1.2606 -3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4432 2.3853 -2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6501 3.5794 -2.8698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0294 3.5419 -4.0704 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0034 2.3317 -4.7152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8677 1.2980 -4.4636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1056 -0.5490 1.0460 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0805 0.7574 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8369 -1.2838 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3030 -2.3967 1.5226 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7350 -2.7349 1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3743 1.5627 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2277 2.5177 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6352 0.8874 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0416 0.9146 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6020 2.6762 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1084 1.4768 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2161 2.2393 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1189 -0.7989 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0238 0.5291 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7698 -1.5996 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0631 -2.2948 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8198 -3.1250 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3705 -1.9652 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7486 -1.5090 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0046 0.0885 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2780 0.3865 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0129 0.4970 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0821 -1.8182 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4292 -2.8370 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3297 -1.4097 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5734 0.2507 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4095 -0.7586 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2370 0.5050 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0567 2.5866 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6028 4.5066 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4032 4.4798 -4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5276 2.2271 -5.9404 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8382 0.3064 -5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2873 -0.5096 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2158 1.5002 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7091 -0.4161 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3876 -1.4965 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4955 -3.3585 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6990 -2.7658 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 2 0\n 20 19 1 0\n 21 20 2 0\n 22 23 2 0\n 22 21 1 0\n 23 18 1 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 1\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 6.3456 2.4104 -3.9141 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3182 2.0548 -2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3660 2.0408 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9679 1.7650 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3611 1.7723 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1289 1.5175 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7586 0.0403 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6272 -0.4410 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3603 -1.9529 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4304 -2.6197 0.7265 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1070 -1.9299 1.1430 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7336 -1.4737 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0721 -1.0911 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8049 -2.2355 0.7251 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0297 -3.2172 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4059 -1.7740 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4261 -1.5067 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1833 -0.4285 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1050 0.8896 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8830 1.9313 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5048 1.5775 -2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5461 0.2956 -3.1026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8285 -0.6887 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4006 -1.0105 2.2594 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3075 0.4825 1.7796 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7033 -1.2983 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1707 -2.7255 1.9758 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5422 -2.7923 2.0364 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3794 1.7345 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0972 2.5638 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8494 0.7707 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9491 1.0250 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6280 2.8495 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3007 1.6893 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2328 2.0450 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4860 -0.4660 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7850 0.1544 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6920 -2.1633 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2694 -2.4750 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4584 -3.6419 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5979 -2.7671 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6749 -2.0883 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0985 -0.6403 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0192 -0.2606 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5629 -0.6794 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5489 -2.6251 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1005 -4.0152 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5872 -2.6649 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0911 -0.9684 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3764 -2.6129 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3570 -1.2265 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3158 1.0547 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7260 2.8543 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1771 2.3398 -3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3831 -0.0487 -3.9837 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8760 -1.7814 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4768 -1.0171 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4987 0.9392 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6380 -0.6571 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7218 -1.5861 3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9357 -3.7093 2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9091 -2.7382 2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 16 1 0\n 15 14 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 2 0\n 20 19 1 0\n 21 20 2 0\n 22 23 2 0\n 22 21 1 0\n 23 18 1 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 1\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n"
] |
CHEMBL107747::en1_A6:R;A10:R | CHEMBL107747 | 1 | 3 | 125 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.4692 1.3027 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3701 -0.0023 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7199 0.8688 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4784 -0.8152 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2403 -1.3897 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7891 -2.6714 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2971 -2.1187 0.0599 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2232 -1.3307 0.1326 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1709 -1.5725 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3818 -2.4937 -0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0019 -0.3331 -0.2071 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5735 0.9904 -1.4824 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5153 -0.7864 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3489 0.3187 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5106 0.5074 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1776 1.6483 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2197 2.2421 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1521 1.9508 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4344 0.8483 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3366 -1.7746 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3077 -2.3227 2.2932 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7539 -0.6405 1.0190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0114 0.0900 2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8674 0.8428 2.7573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7275 0.7113 2.4083 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0909 1.8101 3.8806 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9024 1.8665 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4161 0.9448 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7604 2.1601 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8779 0.9547 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7256 1.9013 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3923 0.0963 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1515 -1.6566 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1490 -0.2734 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5608 -1.8700 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5049 -0.6163 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4196 -3.3303 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0557 -3.1179 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9692 -3.1243 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3931 -0.1936 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9061 0.1455 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0659 2.1540 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5759 -1.6656 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5362 -1.1283 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5906 0.2130 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3696 1.8382 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8486 3.1520 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7727 2.2169 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1538 0.4441 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0469 0.9815 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3328 -0.5227 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3820 2.3379 4.0004 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 22 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 20 1 0\n 8 7 1 0\n 9 11 1 0\n 9 8 1 0\n 10 9 2 0\n 12 11 1 0\n 13 11 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 17 16 2 0\n 18 17 1 0\n 19 18 2 0\n 19 14 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 24 26 1 0\n 25 24 2 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 1\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.5181 1.4063 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1017 0.1300 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6546 0.9612 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4222 -0.8996 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3222 -1.5000 -1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8610 -2.4144 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2603 -2.2864 0.2859 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1227 -1.2106 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0422 -1.6720 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2773 -2.6304 -0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9808 -0.4291 -0.0898 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3565 0.9248 -1.2737 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3660 -0.8562 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4274 0.2842 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8706 0.6075 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8312 1.7769 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0798 2.5396 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5500 2.2753 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7049 1.0845 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1810 -1.7426 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3621 -2.2925 2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9415 -0.4897 1.0577 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9556 0.1323 2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7598 0.9339 2.9343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6779 0.7336 2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0879 1.7959 3.7235 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8081 1.8819 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4975 0.8353 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6891 2.1995 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7211 0.9215 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6919 1.7873 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4887 0.1944 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0681 -1.5707 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8798 -0.2016 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4929 -1.8684 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5440 -0.6861 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5610 -3.3146 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9426 -2.9793 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9579 -3.2760 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2935 -0.2369 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0147 -0.0200 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3037 2.0734 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7213 -1.6864 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3730 -1.1711 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5530 0.0354 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0695 1.9809 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8611 3.3223 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8393 2.8624 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4816 0.9483 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0645 0.9306 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3181 -0.6036 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5134 2.2653 4.1717 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 22 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 20 1 0\n 8 7 1 0\n 9 11 1 0\n 9 8 1 0\n 10 9 2 0\n 12 11 1 0\n 13 11 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 17 16 2 0\n 18 17 1 0\n 19 18 2 0\n 19 14 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 24 26 1 0\n 25 24 2 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 1\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.2892 1.2969 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3265 0.0911 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8449 0.9009 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2554 -0.9510 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1754 -1.3902 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8761 -2.7465 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1694 -2.4068 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2484 -1.2207 0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9086 -1.4432 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3287 -2.4711 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1266 -0.6875 -0.0376 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5159 1.0865 -0.7157 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4225 -0.8810 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5466 -0.0032 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9525 -0.4150 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0760 0.4204 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4913 1.5701 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1090 1.6059 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2721 1.0480 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1528 -1.7157 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3152 -2.2500 2.2556 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8686 -0.4744 0.9985 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1078 0.1841 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8974 0.9960 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7191 0.7481 2.3127 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1076 1.7293 3.7578 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9412 1.7835 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5552 0.7454 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9055 2.1862 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7904 1.0435 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7124 1.7913 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5237 0.1831 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1904 -1.6080 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9899 -0.2478 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8003 -1.8106 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4386 -0.7550 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6942 -3.2343 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9070 -3.1102 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8927 -3.2725 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3971 -0.1814 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2768 -0.5291 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1967 1.8773 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6094 -1.9271 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4111 -0.8377 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5228 -1.1837 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2040 0.2659 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2374 2.0970 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6672 2.6960 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8993 1.1929 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9620 1.0222 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3011 -0.6254 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3600 2.4333 4.1488 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 22 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 6 7 1 0\n 7 20 1 0\n 8 7 1 0\n 9 11 1 0\n 9 8 1 0\n 10 9 2 0\n 12 11 1 0\n 13 11 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 17 16 2 0\n 18 17 1 0\n 19 18 2 0\n 19 14 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 24 26 1 0\n 25 24 2 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 1\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n"
] |
CHEMBL1042::en3_A4:R;A14:S;A16:S;A17:R;A27:R | CHEMBL1042 | 3 | 1 | 128 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n -7.3380 -1.5187 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0055 -0.9228 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9662 -0.5218 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0743 0.9174 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7110 1.6639 1.1785 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.1603 1.0710 2.7109 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8920 1.5730 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6914 -0.0852 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3330 -0.6360 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1164 0.1015 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0686 -0.3863 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9412 -1.5362 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7336 -2.4776 -1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4713 -1.6949 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4889 -0.7584 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1129 -1.0965 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6674 0.3713 -0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9869 0.1558 -0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2311 -0.2424 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8189 1.1839 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3371 0.8294 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3752 0.2249 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8160 0.3122 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5839 0.0460 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0473 -0.6089 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9015 1.7991 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6073 1.6732 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7068 0.4190 -1.1158 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.0631 -1.9788 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4453 -1.6098 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9262 -0.9128 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4653 -1.1860 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6162 1.3996 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9180 0.9144 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9459 2.5986 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6077 1.5504 3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1334 2.0316 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9979 1.8119 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5753 -1.5497 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1027 1.0420 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8498 -1.1960 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8336 -2.0676 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0181 -2.9755 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7624 -3.3453 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1513 -2.4334 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7972 -1.4503 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8332 -0.7385 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9764 -1.0061 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0785 -2.3950 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7224 0.6512 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2748 -0.7967 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8494 0.7230 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1925 -1.1117 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1378 -0.5984 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3489 1.8995 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9573 1.8421 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0746 0.0198 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7391 1.6790 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2222 0.9246 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9377 -0.7216 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9158 1.4456 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0409 0.2267 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8895 -1.0107 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7164 0.8329 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2493 -1.5642 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2497 -0.7193 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8505 -0.0813 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2124 1.8200 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2302 2.5941 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1102 1.4038 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0179 2.4324 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8298 0.5870 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 7 5 1 0\n 8 7 1 0\n 9 10 1 0\n 9 8 2 0\n 11 28 1 0\n 11 10 2 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 1\n 17 15 1 0\n 17 26 1 0\n 17 18 1 0\n 18 19 1 0\n 20 18 1 0\n 21 20 1 0\n 21 22 1 0\n 23 22 1 0\n 23 24 1 0\n 25 23 1 0\n 27 26 1 0\n 28 15 1 0\n 28 27 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 1\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 6\n 18 51 1 6\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 6\nM END\n"
] |
CHEMBL1062::en0_A3:S;A7:R;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 0 | 1 | 129 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.1657 -0.5683 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1562 -0.9815 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3207 -1.5805 -1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4101 0.0283 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3033 1.1706 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9960 -0.9849 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7164 -1.5554 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6784 -0.7108 1.5220 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4088 -1.1874 1.5225 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0324 -2.1532 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3599 -1.9559 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4787 -1.1974 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7050 -1.3179 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9514 -0.5959 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9089 -0.9991 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8199 0.3681 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0001 0.7091 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1582 -0.3536 1.5371 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2693 -1.2714 2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8012 -0.0106 1.4215 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4240 0.9256 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9969 0.5137 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1226 0.4105 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2199 1.7912 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3056 -0.4111 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4148 -1.3703 -3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0807 0.4082 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7205 1.4434 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7627 -1.5227 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5362 -0.3683 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3952 -2.4009 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0540 -2.2581 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7004 -0.1933 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0423 -1.7879 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7779 -2.3840 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3144 -3.0602 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5653 -2.9187 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1574 -1.3791 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9961 -1.9357 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2171 1.3386 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8751 -0.0572 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8641 1.5726 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0199 1.2919 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0470 -0.8818 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6498 -1.4507 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9386 -2.3798 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4985 0.7658 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2838 0.6366 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4523 1.8356 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6106 -0.2288 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1371 1.5324 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3343 1.7321 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9904 2.2281 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4073 2.5068 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 2 0\n 4 2 1 0\n 4 23 1 0\n 4 6 1 0\n 4 5 1 6\n 6 7 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 12 1 0\n 11 10 1 0\n 12 18 1 0\n 13 14 1 0\n 13 12 2 0\n 14 16 1 0\n 15 14 2 0\n 16 17 1 0\n 17 18 1 0\n 18 20 1 0\n 18 19 1 1\n 20 9 1 0\n 21 20 1 0\n 22 21 1 0\n 22 23 1 0\n 23 24 1 1\n 23 8 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 5 28 1 0\n 6 29 1 0\n 6 30 1 0\n 7 31 1 0\n 7 32 1 0\n 8 33 1 1\n 9 34 1 1\n 10 35 1 0\n 10 36 1 0\n 11 37 1 0\n 11 38 1 0\n 13 39 1 0\n 16 40 1 0\n 16 41 1 0\n 17 42 1 0\n 17 43 1 0\n 19 44 1 0\n 19 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 0\n 21 49 1 0\n 22 50 1 0\n 22 51 1 0\n 24 52 1 0\n 24 53 1 0\n 24 54 1 0\nM END\n"
] |
CHEMBL1051::en2_A12:R;A13:R;A16:S;A26:R;A29:S | CHEMBL1051 | 2 | 6 | 130 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.5184 -0.4232 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9670 0.7193 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3578 0.9047 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0725 1.2053 1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5951 2.5048 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8850 3.3026 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4230 2.6795 2.5125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3491 1.4129 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7886 1.6456 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8867 0.5477 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5173 0.4885 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7682 -0.6772 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4955 -0.6709 -1.4350 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5011 -1.8491 -1.7895 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8034 -1.7167 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9641 -2.8048 -2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1677 -2.5550 -2.0312 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5203 -1.5662 -3.2460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7697 -1.9292 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5214 -1.9172 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0280 -1.3273 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4925 -2.2976 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0992 -1.7792 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1964 -0.3931 2.5552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5779 0.4965 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0856 0.1343 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0698 -2.1465 -3.0827 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7678 -3.4312 -3.2651 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1534 -1.0650 -3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6794 -0.7790 -2.1316 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5766 -1.7004 -2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5483 -1.2890 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7725 -0.3476 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3297 -0.8617 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1077 1.5896 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2613 0.9495 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1110 -0.0118 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8541 1.6926 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8641 2.5195 3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0081 3.6433 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8087 0.5984 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6901 1.7624 3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9149 2.5765 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3071 1.7470 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1788 -0.5158 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0079 1.3114 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3702 -1.5839 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1852 -0.9124 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1219 0.1016 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4908 -2.6877 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1435 -1.0680 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1623 -0.7731 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5800 -3.3927 -2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6513 -3.3920 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8532 -3.4082 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0273 -0.7856 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8011 -2.6776 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5185 -1.0350 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5586 -1.2039 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9109 -2.8724 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6860 -3.2344 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6548 -2.3625 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7104 -0.0507 3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3391 1.6807 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7003 0.7083 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5489 -2.2760 -3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8101 -3.6877 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9010 -1.4668 -4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6047 -0.3422 -4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3139 0.1148 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6614 -1.8552 -0.9565 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 20 19 1 0\n 20 21 1 0\n 21 26 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 28 1 0\n 27 14 1 0\n 29 27 1 0\n 29 30 1 0\n 30 31 1 0\n 30 13 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.6733 -0.4408 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0620 0.8572 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3773 0.7535 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0232 1.2574 1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5834 2.3328 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9398 3.3017 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3542 2.5993 2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3379 1.5546 2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6189 1.8224 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6063 0.5907 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2877 0.8068 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4947 -0.4349 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1018 -0.4557 -1.1767 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8854 -1.3246 -1.4187 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4210 -0.7703 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4916 -1.6504 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9036 -1.0293 -1.9065 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8814 -0.2151 -2.9879 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3890 -0.4051 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8005 0.2616 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2428 1.0185 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9298 0.5579 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2231 1.3225 2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9746 2.7121 2.6045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9505 3.1166 1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8496 2.4180 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5219 -1.9546 -2.8398 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1958 -3.3741 -2.5712 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7214 -1.1041 -3.3798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4763 -0.7284 -2.0582 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9784 -1.8607 -1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4538 -1.1740 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8579 -0.4792 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5636 -0.7916 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1703 1.6156 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3693 1.0349 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9623 0.0084 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1946 1.8215 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9136 2.3819 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0424 3.5892 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8674 0.4426 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6129 1.6724 3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1620 2.6438 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4554 1.7105 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 -0.3492 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0827 1.7540 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8110 -1.1968 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5507 -0.2064 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1424 0.6460 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0659 -2.1693 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4638 -0.1779 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6407 -0.0497 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2960 -2.2304 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6149 -2.4203 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6958 -1.9423 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1685 0.7135 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2798 -0.8546 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8435 0.7154 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9552 0.6659 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4815 -0.6788 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0230 -0.6203 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7688 0.9797 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2384 3.2174 3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7867 4.2998 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3529 2.9465 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5111 -1.8011 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3698 -3.4802 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2997 -1.7181 -4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2695 -0.2254 -4.0391 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1541 -0.1267 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9307 -1.9952 -0.6067 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 20 19 1 0\n 20 21 1 0\n 21 26 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 28 1 0\n 27 14 1 0\n 29 27 1 0\n 29 30 1 0\n 30 31 1 0\n 30 13 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.6670 -0.3667 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9354 0.7361 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3649 0.9158 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1415 1.2033 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4776 2.3849 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7913 3.2074 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5528 2.6180 2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3448 1.5422 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8569 1.5214 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8127 0.4105 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4936 0.5509 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5752 -0.4463 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5840 -0.8172 -1.3273 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3963 -1.7718 -1.7497 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8430 -1.2094 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8252 -2.2869 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3127 -1.8581 -2.6537 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1406 -1.4260 -3.8712 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9124 -1.1696 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4183 -0.6432 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1706 0.2476 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9647 -0.3775 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6424 0.3272 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2931 1.6818 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5922 2.3530 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9835 1.4741 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2344 -2.7774 -2.7545 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5502 -4.0587 -2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5115 -2.0155 -3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8225 -1.3575 -1.8121 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4777 -2.2444 -0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6454 -1.1672 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8884 -0.4004 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6828 -0.7596 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9720 1.5860 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2185 0.8368 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9110 0.0147 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9061 1.7219 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9880 2.3775 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0296 3.5868 2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8420 0.5676 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5522 1.6767 3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2155 2.6058 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5586 1.3917 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1640 -0.5583 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1340 1.6851 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9529 -1.2774 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2604 -0.1114 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2706 0.1833 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5607 -2.5938 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0811 -0.5951 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8187 -0.7494 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6926 -3.1444 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0548 -2.8519 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7992 -2.7983 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3004 -0.2990 -3.9793 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9564 -1.6735 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4418 -0.0524 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3708 -0.3009 -3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9619 -1.7075 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1785 -1.4588 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2584 0.0668 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9420 2.4813 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3803 3.3448 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1640 1.9045 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3896 -2.8411 -3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4680 -3.9765 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2261 -2.6140 -3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3128 -1.2762 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4297 -0.5662 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3576 -1.9884 -0.1324 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 20 19 1 0\n 20 21 1 0\n 21 26 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 28 1 0\n 27 14 1 0\n 29 27 1 0\n 29 30 1 0\n 30 31 1 0\n 30 13 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.7391 -0.5210 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0065 0.9034 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3409 0.8078 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1059 1.2463 1.6707 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5356 2.4748 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9283 3.4307 0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4422 2.5631 2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1311 1.6388 2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5457 2.0933 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4627 1.0731 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2201 1.5118 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0639 0.4778 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2918 0.7421 -1.2215 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3510 -0.1813 -1.8230 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8191 0.6225 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9628 -0.5517 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4372 -0.0398 -1.5710 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6556 1.0063 -2.6422 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8590 0.3958 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1192 0.9196 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4183 1.0983 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0864 0.3355 2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2931 0.5962 3.5109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9308 1.7162 3.9171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2998 2.8854 3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1560 2.5545 1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1359 -0.4359 -3.3540 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7235 -1.8770 -3.3006 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0591 0.5002 -3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8736 0.5620 -2.2495 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5474 -0.6732 -2.0634 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5014 -1.1266 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9380 -0.4236 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5110 -0.8588 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1456 1.6873 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3709 0.9182 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9639 0.0103 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9761 1.6579 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8027 2.3866 3.6823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1683 3.7180 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5999 0.4963 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6428 1.6512 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9243 3.0520 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3663 2.2646 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7331 0.1369 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8939 2.5356 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4438 -0.4120 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7494 0.7594 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7096 1.7714 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5046 -0.9641 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7537 0.7754 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0338 1.3689 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9928 -0.7995 -2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8474 -1.2153 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0706 -0.8738 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7241 1.9030 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3956 -0.3911 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9616 1.3014 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3006 1.7198 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7671 -0.0383 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2470 -0.6668 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7695 -0.1312 4.3735 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1562 2.2417 5.2755 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9915 3.8728 3.5519 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6024 3.1368 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0439 -0.0309 -3.9253 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7056 -2.0902 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6627 0.0623 -4.4056 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2588 1.5853 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5965 1.4248 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5776 -0.7272 -1.0924 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 20 19 1 0\n 20 21 1 0\n 21 26 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 28 1 0\n 27 14 1 0\n 29 27 1 0\n 29 30 1 0\n 30 31 1 0\n 30 13 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.6693 -0.3316 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1451 1.0352 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4443 0.7902 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9895 1.2169 1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6804 2.3117 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9819 3.2971 0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4046 2.6867 2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2903 1.3761 2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6230 1.8976 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6469 0.6161 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3329 0.7042 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4956 -0.3351 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0757 -0.3101 -1.1102 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9917 -1.3596 -1.5131 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3514 -0.9455 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4011 -2.0207 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9807 -1.6777 -1.9956 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8519 -0.7936 -3.1731 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4727 -0.8233 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8836 -0.7637 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6519 0.1069 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2229 -0.5588 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8243 0.2327 2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9823 1.5150 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2835 2.2303 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6755 1.4790 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5522 -2.0251 -2.9419 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0073 -3.1936 -2.6850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6863 -0.9833 -3.3892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4057 -0.7601 -2.1201 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1285 -1.6998 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6161 -1.1553 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8379 -0.2571 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5987 -0.6889 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0211 1.6371 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2175 0.8699 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8475 -0.0458 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0886 1.7114 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9602 2.4205 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9286 3.6267 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8565 0.5068 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6296 1.4913 3.1848 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8995 2.6332 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3703 1.6681 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1244 -0.4827 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0875 1.8254 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8844 -1.2948 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4764 -0.2208 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3415 0.5480 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9435 -2.3687 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4203 -0.3647 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6116 -0.3878 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0362 -2.7005 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4276 -2.4279 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5789 -2.3779 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9759 -0.0192 -3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0978 -1.2328 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1143 0.4072 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2152 -0.2651 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4295 -1.6908 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2151 -1.7124 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1207 -0.1869 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3251 2.1121 2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2503 3.4373 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4515 2.0048 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2994 -1.9460 -3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0451 -3.5925 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3473 -1.5613 -3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2772 -0.0624 -3.9222 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0699 0.0616 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2603 -1.7682 -0.5836 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 20 19 1 0\n 20 21 1 0\n 21 26 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 28 1 0\n 27 14 1 0\n 29 27 1 0\n 29 30 1 0\n 30 31 1 0\n 30 13 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.6500 -0.3415 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0899 1.0587 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4041 0.9137 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0350 1.3117 1.3761 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6103 2.4434 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7597 3.3680 0.9442 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5425 2.6461 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3391 1.6647 2.3287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6697 2.0487 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6086 1.0191 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2630 1.4794 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1880 0.4473 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1359 0.5683 -1.5443 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9109 -0.5064 -2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5866 -0.0809 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4097 -1.0066 -2.6300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7682 -0.6499 -2.7262 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9224 0.4209 -3.6082 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5221 -0.5413 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0485 -0.2801 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7100 -0.1747 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3282 -1.2160 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9582 -0.9939 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8383 0.2069 2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1227 1.0528 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6399 1.2003 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3818 -0.7465 -3.5952 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0820 -2.0476 -3.5395 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6265 0.2898 -3.8716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2064 0.4465 -2.3653 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0778 -0.2992 -2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4373 -1.0599 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8463 -0.3128 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5262 -0.9093 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1176 1.6765 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3872 0.9428 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9301 0.0890 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9317 1.7561 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8071 2.2113 3.6339 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2235 3.6377 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7082 0.5929 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6256 1.7178 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2771 3.1244 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3108 2.1517 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8737 -0.0131 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9899 2.3438 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5924 -0.6417 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6354 0.4515 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5514 1.7263 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9228 -1.3570 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7504 0.1466 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6397 0.8758 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0900 -1.4919 -3.6254 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1809 -2.0352 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2943 -1.6110 -3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2838 1.0674 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4690 -1.6803 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1610 0.2886 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1151 0.5040 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4025 -1.2163 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3457 -2.1926 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3825 -1.7984 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2621 0.3287 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0453 2.3232 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2225 1.8994 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4756 -0.6878 -4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1140 -2.4959 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3034 -0.1428 -4.4209 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1695 1.2117 -4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6984 1.3795 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0783 -0.6436 -1.1652 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 20 19 1 0\n 20 21 1 0\n 21 26 1 0\n 21 22 2 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 28 1 0\n 27 14 1 0\n 29 27 1 0\n 29 30 1 0\n 30 31 1 0\n 30 13 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n"
] |
CHEMBL1050::en1_A9:S;A10:S;A13:S;A23:R;A26:S | CHEMBL1050 | 1 | 6 | 136 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.3381 -2.2548 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7823 -1.5338 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6648 -1.4777 1.4085 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4987 0.0904 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1947 0.3142 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9324 -0.2820 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6238 0.0735 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6332 0.5918 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5276 0.8421 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2410 0.4262 -0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1709 0.6621 -0.6978 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2850 0.7839 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5794 1.2429 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7190 1.6268 0.8577 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0344 2.2809 1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3500 0.4165 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7634 -0.7837 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9902 -0.0800 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8067 -0.0484 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1209 0.4226 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1302 0.8941 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1099 0.6642 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0928 0.1864 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2996 -0.5938 -1.6993 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5369 -0.8621 -2.0612 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2218 -1.6424 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2216 -1.0450 0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9324 -1.3967 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0469 -0.6279 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3415 0.5792 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2041 0.6570 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0548 1.2017 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1789 -0.3795 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8914 -1.3855 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9260 0.2636 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5450 -0.4637 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9275 1.2160 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0958 1.9145 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3761 0.4407 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2225 0.9616 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2501 1.6843 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4177 -0.1613 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0360 1.4707 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5238 2.0194 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2383 0.3870 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4826 1.9198 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2597 2.1805 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3628 -0.2158 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0307 0.6344 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2385 -1.0094 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2068 -1.4246 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0856 -0.3080 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1402 0.4913 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9689 1.3586 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1971 1.2112 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3280 0.2388 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1879 -0.3313 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1672 -1.1858 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4818 -2.3150 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6705 -2.5136 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2056 -1.5545 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4618 -0.9184 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 7 8 2 0\n 7 6 1 0\n 9 8 1 0\n 9 10 1 0\n 10 27 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 23 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 24 11 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 1\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.4916 -2.1756 -0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9949 -1.2561 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7531 -1.4353 1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4539 0.1028 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1391 0.2828 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9123 -0.2520 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6098 -0.1968 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7670 0.6542 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2069 0.9491 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1330 0.3828 -0.0531 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0877 0.4194 -0.8376 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2616 0.4867 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5959 0.6414 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9088 0.9009 0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5980 2.2081 0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1237 0.0725 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2512 -1.4493 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6522 -1.5820 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4574 -1.8693 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5752 -1.8290 -2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8504 -1.6025 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0138 -1.2112 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8082 -1.2986 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0001 -1.0131 -1.5157 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2742 -1.4972 -2.1742 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4581 -1.9761 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4072 -1.0354 0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8987 -1.3565 1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9269 -0.6171 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1966 0.6307 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2895 0.6576 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9867 1.3426 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1319 -0.3597 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9441 -1.3300 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9654 0.4782 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5783 -0.4498 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7140 1.2042 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1849 1.9735 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3712 0.3698 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1546 1.0794 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2123 1.2242 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1744 -0.4275 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1593 1.5921 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4173 1.3011 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8126 -0.3856 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8347 0.9738 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9401 2.2652 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0873 0.0866 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8410 0.4066 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5548 -1.7853 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6794 -2.0281 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6213 -2.2758 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6237 -2.0953 -3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8850 -1.6083 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0590 -0.9725 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9960 -0.9489 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5584 -0.8607 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9227 -1.4914 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2765 -2.2513 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1409 -2.6676 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3166 -1.3748 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4474 -0.7116 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 7 8 2 0\n 7 6 1 0\n 9 8 1 0\n 9 10 1 0\n 10 27 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 23 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 24 11 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 1\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.5966 -2.2318 -0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8188 -1.2786 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6300 -1.4862 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4250 0.0753 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0686 0.3449 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0132 -0.3912 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7859 -0.2478 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6643 0.3138 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5164 0.5861 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1368 -0.3986 -0.3061 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2423 -0.1364 -1.0273 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3722 -0.2543 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7584 0.1127 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8757 0.0857 0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6942 1.1253 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8436 -1.1754 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3196 -2.4371 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6344 -2.2406 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6069 -2.1277 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8085 -1.9434 -2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8598 -1.7898 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9652 -1.8157 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8214 -2.0139 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1393 -0.9674 -2.2532 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3969 -1.4196 -2.7710 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3960 -2.4065 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3035 -2.1517 -0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0442 -2.4747 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9442 -0.7840 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3135 0.5199 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2590 0.5985 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8889 1.3682 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3137 -0.2399 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1731 -1.3824 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9751 0.0056 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7756 -0.4901 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8412 0.6988 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9980 1.5543 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5374 0.0781 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2108 0.0738 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3240 1.0558 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3246 -1.0443 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2381 0.2009 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8129 0.9324 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8548 -0.8224 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7256 0.3570 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6907 0.9115 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9483 -1.2988 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6637 -0.9773 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5263 -2.5593 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5516 -3.2722 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7350 -2.1964 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7605 -1.9287 -3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8669 -1.5798 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9844 -1.7257 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8763 -2.1508 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3510 -0.6397 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0322 -1.7985 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2835 -3.0857 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0499 -2.9290 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4152 -2.2396 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6169 -1.9506 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 7 8 2 0\n 7 6 1 0\n 9 8 1 0\n 9 10 1 0\n 10 27 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 23 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 24 11 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 1\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.4365 -2.1091 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7916 -1.3470 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9242 -1.5119 1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5969 0.0510 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1726 0.3513 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9276 -0.1858 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5748 -0.0609 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7722 0.9393 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4657 0.9798 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2980 0.8381 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0404 1.2325 -0.6620 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0996 1.6723 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5502 2.1702 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2471 3.1666 0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6965 4.3210 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6976 2.2850 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6737 1.2146 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1650 1.8140 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3189 1.4172 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3045 2.0030 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2416 2.8627 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9025 3.1108 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9776 2.6923 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2696 -0.2302 -1.5018 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7120 -0.4102 -1.8021 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0232 -1.2975 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2079 -0.4167 0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9022 -0.3206 1.8331 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0018 -0.8378 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3997 0.5565 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2260 0.7443 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9844 1.2342 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1725 -0.4283 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9426 -1.3411 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9128 0.4652 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4708 -0.6957 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9628 1.4769 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4140 2.1827 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4813 0.2753 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4453 1.7466 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1444 2.1626 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4938 0.9930 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6829 2.6582 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0650 2.9650 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8726 1.3791 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0338 3.5254 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7730 4.3155 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9399 1.8878 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2983 3.1206 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4427 0.4822 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0727 0.8784 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6327 0.9206 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5184 1.7426 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0497 3.3260 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7752 3.7066 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7352 2.8558 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1417 -0.3713 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3683 -0.0226 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8523 -1.2869 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2660 -2.2941 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8183 -1.1382 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4128 0.2417 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 7 8 2 0\n 7 6 1 0\n 9 8 1 0\n 9 10 1 0\n 10 27 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 23 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 24 11 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 1\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.5237 -2.2067 -0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8764 -1.3157 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7471 -1.3204 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5457 0.1108 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0423 0.1930 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9737 -0.1829 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6219 0.0029 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7874 0.7275 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4237 0.9133 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2388 0.5060 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1243 0.8163 -0.5470 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2136 0.8405 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5253 1.4297 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5777 1.5911 1.3894 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0353 2.3880 2.3627 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8870 0.2862 2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7362 -0.6569 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0033 -0.2815 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3488 0.1201 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6585 0.6459 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6554 0.7850 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4492 0.4108 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0580 -0.1523 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4387 -0.0781 -1.7353 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7581 -0.2643 -2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0211 -1.4442 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1633 -1.1276 -0.1425 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9082 -1.7290 1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0842 -0.6933 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4384 0.6549 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2785 0.5439 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9410 1.3559 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2148 -0.2270 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1688 -1.2495 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9942 0.3167 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6122 -0.5702 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6710 1.3996 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2373 2.0056 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4388 0.4038 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3369 0.7147 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2481 2.0356 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4421 -0.2293 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8541 1.4848 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2843 2.3831 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0995 0.9497 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3964 2.1017 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9989 1.9753 2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8700 -0.2459 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6877 0.6254 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1446 -0.7451 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8162 -1.6104 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4432 0.1202 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8798 1.0851 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6296 1.2341 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1487 0.3444 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8692 -0.6585 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1202 0.0576 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3193 -0.5345 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8889 -2.1132 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5035 -2.0281 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0175 -1.7171 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4510 -1.3339 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 7 8 2 0\n 7 6 1 0\n 9 8 1 0\n 9 10 1 0\n 10 27 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 23 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 24 11 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 1\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 8.5882 -2.2506 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9663 -1.3740 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6987 -1.4045 1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2076 0.0301 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1664 0.3046 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9433 -0.0488 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6458 0.0352 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6893 0.5817 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1186 0.9042 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0559 0.3546 0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3637 0.6516 -0.7303 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2873 0.5920 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5870 1.2180 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6456 1.8502 0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0232 2.7983 1.4119 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8767 0.9235 1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9426 -0.2327 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2863 0.4477 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7242 0.4685 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9684 0.7297 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6613 1.3421 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3261 1.3959 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0551 0.8637 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2108 -0.7123 -1.6611 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5448 -0.7664 -2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0707 -1.7305 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1896 -1.1943 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9655 -1.6080 1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9489 -0.8354 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3628 0.6386 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1940 0.6667 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0621 1.4129 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2528 -0.3068 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1035 -1.1219 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8626 0.3505 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5378 -0.4167 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6955 1.2557 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2405 2.0083 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4639 0.4156 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1710 0.8612 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3223 1.5841 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4264 -0.3027 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9638 1.3951 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4651 2.0867 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1789 0.3300 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4992 2.1295 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9035 2.7943 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1082 0.1530 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4018 1.4157 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4206 -0.7668 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9614 -0.9320 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0487 -0.2124 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2135 0.7718 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8669 1.7289 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0352 1.7241 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8357 0.7057 3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3512 -0.3888 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1610 -1.0077 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5221 -2.1822 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8437 -2.4385 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1976 -1.5564 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3629 -0.9451 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 5 6 1 0\n 7 8 2 0\n 7 6 1 0\n 9 8 1 0\n 9 10 1 0\n 10 27 1 0\n 11 10 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 14 16 1 0\n 17 16 1 0\n 18 23 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 24 11 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 1\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n"
] |
CHEMBL1062::en1_A3:R;A7:R;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 1 | 1 | 142 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 5.2696 -0.7333 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2774 0.1106 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4272 1.4277 -0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1676 -0.1294 0.4135 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.5319 -1.1701 1.0563 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5886 1.0487 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7573 1.9609 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1098 0.6995 -0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2464 0.6347 -0.4373 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8741 0.7900 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4763 0.7567 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0291 -0.3279 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0465 -1.0474 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9180 -2.0307 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6930 -2.8305 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5520 -2.2985 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7804 -2.0889 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4247 -0.5892 -1.2361 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8015 0.4151 -2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9683 -0.6744 -1.2024 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2431 -1.8351 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2309 -1.6932 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0121 -0.5736 -0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3737 -1.1233 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7938 -1.0836 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0228 -1.5058 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2825 -0.1969 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3886 -0.9014 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0423 0.8685 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4084 1.7100 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0131 2.5157 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5003 2.4362 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1534 1.0815 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9978 1.5155 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5852 -0.2317 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5906 1.6997 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6967 0.7183 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9104 1.5933 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4938 -0.7991 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6374 -3.2194 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9460 -1.4499 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3381 -2.6848 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6841 -2.0719 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5255 1.1078 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3019 0.7906 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6393 -0.1902 -3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5329 -0.5238 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9839 -2.2894 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1715 -2.7178 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7802 -1.1762 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6742 -2.4492 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9945 -1.9135 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3646 -1.4551 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0101 -0.2857 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 2 0\n 4 2 1 0\n 4 5 1 1\n 4 6 1 0\n 7 6 1 0\n 8 23 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 1 0\n 10 11 1 0\n 12 13 2 0\n 12 11 1 0\n 14 15 2 0\n 14 13 1 0\n 16 14 1 0\n 17 16 1 0\n 17 18 1 0\n 18 19 1 6\n 18 12 1 0\n 20 18 1 0\n 20 21 1 0\n 20 9 1 0\n 21 22 1 0\n 23 24 1 6\n 23 22 1 0\n 23 4 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 5 28 1 0\n 6 29 1 0\n 6 30 1 0\n 7 31 1 0\n 7 32 1 0\n 8 33 1 6\n 9 34 1 6\n 10 35 1 0\n 10 36 1 0\n 11 37 1 0\n 11 38 1 0\n 13 39 1 0\n 16 40 1 0\n 16 41 1 0\n 17 42 1 0\n 17 43 1 0\n 19 44 1 0\n 19 45 1 0\n 19 46 1 0\n 20 47 1 6\n 21 48 1 0\n 21 49 1 0\n 22 50 1 0\n 22 51 1 0\n 24 52 1 0\n 24 53 1 0\n 24 54 1 0\nM END\n"
] |
CHEMBL1042::en1_A4:R;A14:R;A16:S;A17:R;A27:R | CHEMBL1042 | 1 | 2 | 143 | [
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 6.5707 -0.3517 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5409 -0.9276 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7153 -1.4373 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5608 -1.7096 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0468 -0.3616 1.9659 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.7936 0.6546 2.0605 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5509 -0.0212 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4017 -0.5602 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3651 -0.5173 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0364 -0.0632 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7545 -0.0298 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5076 -0.2643 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2969 -1.1845 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0252 -0.4738 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6717 -0.4206 0.1650 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0468 -1.6020 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6844 0.7149 0.8739 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1541 0.9285 0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1052 1.9073 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3531 1.0478 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6548 1.2140 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0452 -0.1252 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1108 -1.3830 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1990 -1.3060 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5754 -2.4571 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0829 2.2120 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2697 2.0488 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6389 0.5011 0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.9697 0.2664 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6390 -0.5517 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8565 -2.3794 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7222 -0.9566 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7764 -2.5404 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2811 -2.0659 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9919 -0.6526 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1043 1.1781 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0347 -0.7058 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2906 0.8841 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1127 -0.6499 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0111 0.1783 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3063 0.7042 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3973 -0.7234 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0172 -1.3465 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3389 -2.2600 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3043 0.4246 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8052 -1.3407 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5510 -1.4123 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8489 -2.1659 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1375 -2.4141 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2845 0.4541 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2917 -0.0530 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3230 2.9598 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5274 1.7419 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1282 1.7772 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3282 0.3373 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1421 2.1123 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4857 1.3680 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6933 1.9889 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4078 -0.1807 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2825 0.2018 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2227 -1.4618 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5940 -1.1085 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9446 -0.4652 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5152 -2.1136 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0117 -3.3273 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2979 -2.0996 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7109 -2.6181 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5987 3.0261 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9922 2.3358 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0573 2.5106 0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2971 2.1436 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8429 0.0931 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 8 1 0\n 3 4 1 0\n 4 5 1 0\n 6 5 1 0\n 7 5 1 0\n 8 7 1 0\n 9 8 2 0\n 9 10 1 0\n 11 10 2 0\n 11 28 1 0\n 12 11 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 15 28 1 0\n 15 16 1 1\n 15 17 1 0\n 17 26 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 21 20 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 25 23 1 0\n 27 28 1 0\n 27 26 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 1\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 6\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 1\nM END\n",
"\n RDKit 3D\n\n 72 74 0 0 0 0 0 0 0 0999 V2000\n 6.7844 -0.2396 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7161 -0.6030 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7803 -1.4181 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5189 -1.7126 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9883 -0.4310 2.1293 C 0 0 1 0 0 0 0 0 0 0 0 0\n 7.6770 0.8248 1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6007 -0.0858 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4913 -0.3509 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0124 -0.5545 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9465 0.0422 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8693 0.0673 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4993 -0.0145 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3846 -0.9141 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9080 -0.1435 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7678 -0.2384 0.0759 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9369 -1.5711 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7608 0.6328 0.5797 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2132 1.1214 -0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2864 2.4035 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2459 1.1603 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5142 1.6124 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3238 0.7484 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2072 -0.6655 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5643 -0.8879 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7982 -1.3399 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8514 2.2290 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2184 1.8665 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5628 0.4060 0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.8040 0.0103 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4970 -0.5118 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8849 -2.3833 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6086 -0.8116 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7364 -2.4628 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4271 -1.9208 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0179 -0.4731 3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3409 1.0435 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8840 -0.7211 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2854 0.9275 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2749 -0.5858 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9247 -0.1067 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4113 0.9860 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3874 -0.5564 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0896 -0.9931 -3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4621 -1.8136 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0917 0.6004 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7698 -0.7387 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9191 -1.4993 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8559 -1.8317 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1449 -2.1481 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2641 0.3099 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2911 0.2825 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2035 3.3095 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1094 2.3622 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9889 2.2131 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4863 0.3038 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9974 1.9652 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4959 1.7808 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3690 2.7863 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5049 0.8622 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2263 1.3558 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4716 -1.1017 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1296 -1.0900 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2309 -0.0283 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2364 -1.6260 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3055 -2.3499 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4964 -0.8351 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7118 -1.6728 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5455 2.9687 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7304 2.2098 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0828 2.5582 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3689 2.2497 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0000 0.3182 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 8 1 0\n 3 4 1 0\n 4 5 1 0\n 6 5 1 0\n 7 5 1 0\n 8 7 1 0\n 9 8 2 0\n 9 10 1 0\n 11 10 2 0\n 11 28 1 0\n 12 11 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 1 0\n 15 28 1 0\n 15 16 1 1\n 15 17 1 0\n 17 26 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 21 20 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 25 23 1 0\n 27 28 1 0\n 27 26 1 0\n 1 29 1 0\n 1 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 1\n 6 36 1 0\n 7 37 1 0\n 7 38 1 0\n 9 39 1 0\n 10 40 1 0\n 12 41 1 0\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 14 45 1 0\n 14 46 1 0\n 16 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 1\n 18 51 1 6\n 19 52 1 0\n 19 53 1 0\n 19 54 1 0\n 20 55 1 0\n 20 56 1 0\n 21 57 1 0\n 21 58 1 0\n 22 59 1 0\n 22 60 1 0\n 23 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 26 69 1 0\n 27 70 1 0\n 27 71 1 0\n 28 72 1 1\nM END\n"
] |
CHEMBL1050::en4_A9:R;A10:S;A13:R;A23:R;A26:S | CHEMBL1050 | 4 | 6 | 145 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.5295 1.4777 1.2128 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0951 0.1989 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8302 -0.1685 2.5459 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7788 -0.4743 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1549 0.1966 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1163 -0.3919 -2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7028 0.2217 -2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6921 -0.7882 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4896 -0.2564 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6973 -0.9899 -0.4035 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1845 -0.5799 -0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6698 -0.1956 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0633 0.1601 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0040 -0.9440 -0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3338 -1.4975 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6322 -0.5641 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4981 0.6094 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0537 1.0321 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6664 1.6803 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2511 1.8564 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7822 1.4117 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0000 0.5653 2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6687 0.3857 2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3108 0.5265 0.9353 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2225 1.8312 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6956 0.4499 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2615 -0.8386 1.1587 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7366 -0.9267 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5098 -0.9910 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2133 -1.4195 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6066 -0.4900 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1057 1.1162 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1081 -0.2039 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9652 -1.5231 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4601 -0.0071 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5579 1.2689 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0423 -1.7445 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2688 0.7712 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6857 -0.1694 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6844 -1.9678 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3993 -1.3633 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6930 -1.0155 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2752 0.6267 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1417 0.8699 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8091 0.3986 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9145 -1.9849 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0165 -0.9797 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8433 -0.5590 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0240 -1.5371 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2794 0.6643 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1319 1.5851 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3380 2.1464 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8741 2.4236 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8520 1.6376 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7114 0.3821 2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3180 -0.0654 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5962 0.5286 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0169 2.4298 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4958 1.1207 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5785 0.2646 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9932 -1.7889 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0444 -0.9646 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 15 1 0\n 16 14 1 0\n 16 17 1 0\n 17 18 1 0\n 18 23 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.6830 1.5569 1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3077 0.4766 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9185 -0.1261 2.5307 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7340 -0.4619 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0993 0.1652 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0962 -0.3619 -2.4592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6888 -0.0486 -1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8259 -0.7258 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1689 -0.1494 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5893 -1.0333 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1459 -0.7581 -0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5641 -0.6473 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0179 -0.1659 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0518 -1.3331 -0.6686 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6733 -1.3164 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5221 -0.9987 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8164 0.2717 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4925 0.3519 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9131 0.8813 -1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2516 1.0667 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1450 0.6289 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6732 0.2048 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2483 -0.0224 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0001 0.3698 0.7593 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3091 1.6026 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1974 0.4239 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1100 -0.6947 1.0149 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4375 -0.7104 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6653 -1.0305 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0684 -1.3680 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6920 -0.4894 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0376 1.2571 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0611 -0.1841 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0180 -1.4676 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4995 0.2074 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5912 1.2828 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8287 -1.7563 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3580 0.8302 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6808 -0.2403 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9384 -1.9968 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3585 -1.7065 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4503 -1.6762 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0484 0.2910 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9586 0.6752 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4458 -0.0568 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8377 -2.2142 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6228 -0.8186 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5719 -1.0609 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9431 -1.8469 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6899 0.5004 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5748 1.0621 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4182 1.0362 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7968 1.4782 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3685 0.7394 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3989 -0.0706 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9204 -0.3105 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9509 0.2706 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5424 2.4066 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8469 1.5801 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0626 0.5137 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7560 -1.5710 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7607 -0.6030 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 15 1 0\n 16 14 1 0\n 16 17 1 0\n 17 18 1 0\n 18 23 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.7271 1.5532 1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1187 0.4318 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9405 -0.1845 2.4641 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6302 -0.4757 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0611 0.2148 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1694 -0.3931 -2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8358 0.0097 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7026 -0.7089 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4141 -0.3118 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6800 -1.0040 -0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0434 -0.6776 -0.1185 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7507 -0.3662 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3077 -0.3131 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8150 -1.7460 -0.6985 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3282 -1.8989 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2425 -1.9011 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9536 -0.6757 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4091 -0.6819 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3267 -0.0738 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5565 -0.4201 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3000 -1.0998 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5090 -1.5140 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3253 -1.1348 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2153 0.5702 0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0547 1.8046 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3982 0.4812 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0401 -0.8195 1.0288 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6262 -0.8690 1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4810 -1.0694 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2165 -1.4970 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7820 -0.3350 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0391 1.2699 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2784 -0.1953 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0835 -1.4732 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4641 -0.0129 -3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6354 1.2704 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8741 -1.6739 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3505 0.9180 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7147 -0.3674 -2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7662 -2.0042 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4285 -1.5068 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5850 -1.3104 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3602 0.2873 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3838 0.2245 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7223 -0.1086 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5453 -2.7579 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3085 -1.8318 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4996 -1.7188 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7095 -2.7638 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8278 -0.7456 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6590 0.5414 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6137 0.2971 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0511 -0.0569 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3847 -1.2184 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2812 -2.2500 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6683 -1.8270 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6141 0.4847 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0959 2.3843 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1525 1.3483 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3835 0.6576 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0686 -1.7766 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0019 -0.7381 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 15 1 0\n 16 14 1 0\n 16 17 1 0\n 17 18 1 0\n 18 23 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.6279 1.6234 1.2997 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1044 0.3857 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0896 -0.2027 2.4800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8770 -0.5137 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1328 0.2337 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1115 -0.2957 -2.2601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6538 0.0873 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7889 -0.5554 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3827 -0.2269 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8922 -0.7670 0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4163 -0.1955 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5440 -0.3756 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1563 -0.0146 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7061 -0.6930 0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3257 -0.4269 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1576 -0.5794 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5619 0.8766 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3398 0.9566 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9729 1.3103 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2560 1.4981 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9696 1.1882 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1129 0.7527 2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9380 0.7128 2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6832 1.1626 0.8078 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3388 2.1976 0.0152 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0351 1.1130 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6989 -0.0465 1.3437 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1297 -0.0878 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4648 -1.2008 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2715 -1.4422 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6285 -0.4027 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0353 1.1487 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1017 -0.2527 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0164 -1.4787 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4469 0.1944 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4944 1.1685 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0220 -1.7251 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3063 1.0598 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8041 -0.4885 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9007 -1.7023 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2996 -0.7832 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7047 -1.3014 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2585 0.4281 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9443 1.1784 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5241 0.0620 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4412 -1.6408 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9757 -0.0167 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6353 -0.6699 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7155 -1.2427 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3778 0.9495 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3015 1.7051 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5209 1.7122 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8641 1.8123 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0144 1.3237 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7715 0.4068 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2702 0.3253 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2088 1.2948 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2046 3.2549 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6505 2.0741 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0048 1.3515 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2676 -0.8415 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3926 0.1819 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 15 1 0\n 16 14 1 0\n 16 17 1 0\n 17 18 1 0\n 18 23 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.6501 1.3450 1.1267 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1530 0.4271 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8762 -0.1828 2.5524 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7359 -0.4425 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9811 -0.0146 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1576 -0.3343 -2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7284 0.1297 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6965 -0.7134 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4242 -0.2751 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6523 -1.1222 -0.4833 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1376 -0.3719 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6731 -0.1402 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8735 0.6393 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0244 -0.1184 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4121 -0.4926 1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3213 0.2289 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4627 1.5225 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6751 1.9401 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4440 2.7315 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6740 3.0370 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5468 2.6055 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0337 2.0932 2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4385 1.6337 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6552 0.4871 1.2812 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5350 1.9178 0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9485 0.2148 1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4582 -0.9315 1.0235 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7853 -1.3551 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2921 -1.1053 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1970 -1.3784 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4677 -0.4439 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1531 1.2544 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2351 -0.2061 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1660 -1.4280 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5418 -0.0815 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6631 1.3406 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0037 -1.6840 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3566 0.7643 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6928 -0.1990 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5257 -1.9893 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3357 -1.2936 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9389 -0.8701 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0638 0.7031 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7998 1.2642 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4385 1.1867 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9371 -1.2916 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9409 -0.0706 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6003 0.2740 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9421 -0.4622 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0921 1.4527 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9235 2.3554 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8881 3.1741 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1685 3.6649 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4783 3.0390 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3970 1.7910 3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1477 1.0956 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1770 0.4766 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7397 2.3290 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7640 0.9167 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8595 0.0165 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9721 -1.9572 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2874 -1.5802 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 15 1 0\n 16 14 1 0\n 16 17 1 0\n 17 18 1 0\n 18 23 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 7.6581 1.5725 1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2031 0.3060 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9523 -0.0880 2.4833 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6088 -0.4941 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2047 0.2428 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0839 -0.4459 -2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7777 0.0883 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7344 -0.5739 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3450 -0.1550 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6741 -1.1964 -0.7385 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1691 -0.6378 -0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5671 -0.0597 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0516 0.0998 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0184 -0.9167 -0.9493 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8040 -1.4846 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5270 -0.5694 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9243 0.5439 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4802 0.5498 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0224 1.6722 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3090 1.9709 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2824 1.1285 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6466 0.2675 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4028 -0.0650 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3277 0.2417 0.8067 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2314 1.5736 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5317 -0.2335 1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0568 -1.4826 0.8547 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4956 -1.5160 0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5937 -1.0450 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2501 -1.4558 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6856 -0.6412 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1213 1.4304 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0715 -0.1729 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0970 -1.3985 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4239 0.0418 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6167 1.0757 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0092 -1.7239 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4886 0.7430 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7457 0.0572 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5566 -2.0006 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4051 -1.6675 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7361 -1.0152 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0927 0.6461 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1158 0.7711 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5039 0.7000 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8797 -1.8524 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5017 -1.4688 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8613 -0.0249 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2392 -1.5213 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7963 0.1201 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3089 1.5234 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3903 2.2874 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7004 2.6870 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2092 1.4079 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1732 -0.3861 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7390 -0.8513 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6448 0.1678 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2079 2.0503 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4714 0.7403 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4049 -0.5196 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7447 -2.4482 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7371 -1.6571 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 2 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 10 27 1 0\n 11 24 1 0\n 12 13 1 0\n 12 11 1 0\n 13 14 1 0\n 14 15 1 0\n 16 14 1 0\n 16 17 1 0\n 17 18 1 0\n 18 23 1 0\n 19 18 2 0\n 20 19 1 0\n 20 21 2 0\n 21 22 1 0\n 22 23 2 0\n 24 26 1 0\n 25 24 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 1\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 1\n 28 62 1 0\nM END\n"
] |
CHEMBL1040::en3_A4:R;A14:S;A16:S;A17:R;A28:R | CHEMBL1040 | 3 | 4 | 151 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.4168 1.4828 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4125 0.9793 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6143 1.5602 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5513 0.8833 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0781 -0.5067 1.1095 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.9596 -1.2500 0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6820 -0.4743 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2756 0.3497 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8085 0.6682 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7566 0.1062 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5546 0.4535 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1116 1.7770 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3784 2.0997 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2353 1.0043 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8371 -0.6166 -0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0486 -1.0978 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8316 -1.4234 0.4702 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9845 -1.7755 -0.4249 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9491 -3.1970 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0877 -2.0069 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7931 -0.6167 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5573 0.0414 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2198 1.4012 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1345 2.4850 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2377 1.1815 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7125 2.1791 -0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7866 -2.3152 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5312 -1.6925 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3346 -0.2352 0.7152 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.0981 2.0349 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3980 1.2521 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5355 2.5033 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4518 1.1229 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0970 1.3609 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5954 0.8518 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2543 -1.0383 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5244 -1.6533 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1961 -0.4671 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4784 -1.4843 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7613 1.6236 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0445 -0.7880 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7276 2.6624 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2748 1.5770 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4920 2.8898 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2488 2.2190 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2582 0.9704 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4829 1.0740 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4369 -2.0795 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3944 -0.4960 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9544 -1.3848 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3020 -0.7582 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0725 -1.0295 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5394 -4.0702 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9330 -3.1558 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6048 -3.3427 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7670 -2.4783 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8580 -2.4400 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9239 -0.0635 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6376 -0.8881 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5952 0.4113 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1915 -0.4462 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1293 2.5337 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3773 3.4673 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3957 2.3739 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6919 1.3316 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7253 0.1711 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0992 1.9858 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2743 2.9640 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6666 -3.3432 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1824 -2.8169 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2855 -2.3335 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0606 -1.8990 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2092 0.3793 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 5 4 1 0\n 6 5 1 0\n 7 5 1 0\n 8 7 1 0\n 9 8 2 0\n 9 10 1 0\n 11 10 2 0\n 11 29 1 0\n 12 13 1 0\n 12 11 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 6\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 25 1 0\n 26 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.1716 1.4643 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4311 1.2446 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5926 1.4284 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7339 0.8028 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0859 -0.5760 1.2357 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.8649 -1.2039 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6052 -0.6330 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2950 0.4924 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9116 0.6831 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9030 0.1047 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6386 0.4663 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2789 1.7154 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2220 2.3464 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3594 1.2501 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7075 -0.1543 -0.4483 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3726 -0.9130 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8115 -1.2683 0.2241 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0037 -1.6980 -0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0568 -3.0283 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0991 -1.3654 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9354 0.0772 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1137 0.6013 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6930 2.0653 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8124 2.9678 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0772 2.1903 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1169 2.8051 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8553 -2.4136 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5954 -1.6501 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4942 -0.1747 0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.0697 2.1285 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4745 1.1054 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5546 2.4458 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4062 1.1217 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8825 1.4612 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6429 0.9532 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2475 -1.1915 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6850 -1.8526 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1453 -0.2098 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4524 -1.4752 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8650 1.4804 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0172 -0.9200 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8596 2.6160 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2247 1.7887 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4433 3.1138 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2685 2.3149 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2914 1.2221 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4191 1.3981 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1995 -1.7476 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1931 -0.0897 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1110 -1.2392 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2740 -0.6978 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0967 -0.8647 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1316 -3.7511 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1613 -3.3826 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8490 -3.1801 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0622 -1.9556 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1481 -1.8416 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8358 0.5296 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4661 0.0566 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4994 0.6996 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1010 0.2458 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9052 3.0158 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8950 3.9818 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7156 2.5241 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8417 2.4515 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4074 1.2485 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6316 2.9757 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4906 3.5840 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8685 -3.2215 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2183 -2.7704 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3399 -2.1786 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8555 -1.8251 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1443 0.2825 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 5 4 1 0\n 6 5 1 0\n 7 5 1 0\n 8 7 1 0\n 9 8 2 0\n 9 10 1 0\n 11 10 2 0\n 11 29 1 0\n 12 13 1 0\n 12 11 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 6\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 25 1 0\n 26 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.2636 1.5577 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3646 1.0108 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5691 1.5310 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5083 1.0156 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0416 -0.6222 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.9654 -1.2405 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6284 -0.7397 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2791 0.5775 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9776 0.7598 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8465 0.1273 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5075 0.1176 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1072 1.3489 -1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4819 1.5825 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2353 0.2636 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7480 -0.9114 -0.7962 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0321 -1.5781 -1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6494 -1.6609 0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7348 -2.4430 -0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4845 -3.8937 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1734 -2.5831 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7779 -1.1637 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2697 -0.8574 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3357 0.5008 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6446 1.6388 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5476 0.1550 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7711 0.6921 -2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6442 -2.6086 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7086 -1.8392 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4282 -0.5075 0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.0206 2.0027 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1746 1.2733 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4275 2.6826 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4712 1.1360 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8619 1.2954 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5046 1.0327 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3061 -1.2421 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6427 -1.5669 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2299 -0.3920 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2888 -1.4604 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8951 1.4906 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0534 -0.6732 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7590 2.4885 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4611 1.0765 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7704 2.4098 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5372 2.1271 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0893 0.6283 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2951 0.3881 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6970 -2.3455 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5771 -1.0385 -2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6050 -2.2514 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2847 -1.0630 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7873 -1.7500 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2763 -4.5954 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5260 -3.8731 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2208 -4.4323 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6813 -2.7381 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8951 -3.2294 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1131 -0.2028 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5740 -1.0994 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6601 -0.7392 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9499 -1.5572 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8636 1.9363 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9654 2.5833 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5052 1.4877 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4829 0.8095 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9086 -0.8513 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4830 0.7239 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2973 1.3077 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4040 -3.4037 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0870 -2.6963 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6586 -2.2725 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0193 -1.5864 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0380 0.3292 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 5 4 1 0\n 6 5 1 0\n 7 5 1 0\n 8 7 1 0\n 9 8 2 0\n 9 10 1 0\n 11 10 2 0\n 11 29 1 0\n 12 13 1 0\n 12 11 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 6\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 25 1 0\n 26 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.1649 1.6734 -2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3057 1.1839 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6443 1.4505 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6312 0.8891 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1050 -0.6032 1.3033 C 0 0 1 0 0 0 0 0 0 0 0 0\n -8.0557 -1.1772 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5992 -0.4712 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1997 0.4692 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9431 0.6781 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8366 0.0503 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6836 0.5392 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9101 1.7012 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3237 2.0143 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1245 0.9460 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7590 -0.4411 -0.5817 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3377 -1.2107 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6263 -1.4282 0.3726 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0212 -1.8206 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8120 -3.2059 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1138 -1.8365 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6030 -0.4355 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1671 0.3918 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5149 1.7736 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2624 2.3996 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5901 1.7464 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8360 2.6230 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7533 -2.4244 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5367 -1.8056 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2723 -0.3348 0.5858 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.0295 1.9869 -2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3119 1.1868 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7284 2.7061 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4999 1.2433 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8742 1.4786 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5713 1.0697 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1836 -1.1806 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5742 -1.6754 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0388 -0.3505 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3026 -1.4741 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8121 1.6459 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9263 -0.8843 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7028 2.5400 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4003 1.2879 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6119 3.0397 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3399 2.2137 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4305 1.1024 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5413 1.0654 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3725 -2.0158 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1983 -0.3095 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0962 -1.4483 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1460 -0.7215 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2317 -1.2387 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4922 -4.0644 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0666 -3.1816 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8251 -3.4577 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1548 -2.5767 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9745 -2.0868 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8600 -0.1743 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3940 -0.7887 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3863 0.7051 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0162 -0.0196 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2503 2.2769 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1578 3.7944 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2570 2.0502 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5225 1.6588 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2512 0.9619 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2888 2.6504 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1117 3.5367 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7758 -3.2170 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2736 -2.7272 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3406 -2.3001 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9067 -1.6763 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1580 0.2650 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 8 1 0\n 2 3 1 0\n 3 4 1 0\n 5 4 1 0\n 6 5 1 0\n 7 5 1 0\n 8 7 1 0\n 9 8 2 0\n 9 10 1 0\n 11 10 2 0\n 11 29 1 0\n 12 13 1 0\n 12 11 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 6\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 25 1 0\n 26 23 1 0\n 27 28 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 1\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 1\nM END\n"
] |
CHEMBL107747::en3_A6:R;A10:S | CHEMBL107747 | 3 | 3 | 155 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -4.3817 -0.2067 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0108 -0.9057 -0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8201 -0.4190 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1116 -2.2363 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8738 -3.0166 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5981 -3.0303 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2610 -1.4669 1.3718 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0875 -1.1285 0.8222 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3385 -1.5423 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5243 -2.4428 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2758 -0.5651 0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0876 -0.2550 -1.3869 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3193 0.7978 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4245 1.6187 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7177 2.1253 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6505 2.8927 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9295 2.9318 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7411 2.3266 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7311 1.5558 1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3740 -0.5541 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5309 0.0549 2.5235 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6339 -0.1454 0.2313 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0899 1.3044 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2235 2.2431 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4696 3.1786 -0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9435 2.0637 -0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9578 0.1913 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9136 0.7338 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5714 -0.9199 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8799 -0.2087 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6488 -1.2712 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9524 0.2964 -2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8872 -2.3731 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6636 -2.6872 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1259 -4.1993 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0779 -2.6159 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2802 -3.3078 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8212 -3.6775 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0848 -1.7116 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2116 -0.1796 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2119 -0.9891 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1867 0.8133 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3255 1.3714 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1517 0.4978 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6021 2.2761 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9392 3.3495 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7768 3.5699 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5570 2.1039 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4076 0.8809 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3024 1.5627 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1810 1.7435 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2220 2.5925 -0.6176 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 22 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 2 0\n 11 9 1 0\n 11 13 1 0\n 12 11 1 0\n 14 13 1 0\n 14 19 1 0\n 15 14 2 0\n 16 15 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 20 7 1 0\n 20 21 2 0\n 22 23 1 0\n 22 20 1 0\n 24 26 1 0\n 24 23 1 0\n 25 24 2 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 6\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -4.4306 -0.1031 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7424 -0.7734 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7548 -0.3266 -1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0554 -2.3207 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9557 -3.1269 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6700 -2.7733 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2242 -1.6346 1.5978 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0130 -1.0084 0.7320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2098 -1.6418 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4198 -2.5795 1.5544 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2547 -0.6611 0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8803 -0.2395 -1.2782 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3378 0.6246 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5835 1.4626 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2803 2.5827 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4634 3.3857 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6585 3.0754 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8729 2.0399 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8119 1.1828 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2184 -0.5221 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5853 0.0851 2.4843 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8215 0.0054 0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0341 1.3467 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1159 2.3342 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4200 3.2009 -1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9405 2.0495 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8635 0.2067 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9950 0.6244 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5002 -0.8805 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7231 -0.2419 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6152 -1.3852 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0488 0.3945 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8038 -2.2871 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3944 -2.6154 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0580 -4.1977 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1170 -2.6857 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4216 -3.2922 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7081 -3.5389 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0735 -1.8634 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1120 -0.2229 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1930 -1.1402 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0677 0.7622 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4248 1.2186 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5292 0.3723 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2116 2.8683 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1038 4.2351 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5998 3.6051 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9140 1.7633 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1876 0.4208 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3200 1.5119 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1663 1.6626 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3687 2.5046 -0.5190 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 22 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 2 0\n 11 9 1 0\n 11 13 1 0\n 12 11 1 0\n 14 13 1 0\n 14 19 1 0\n 15 14 2 0\n 16 15 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 20 7 1 0\n 20 21 2 0\n 22 23 1 0\n 22 20 1 0\n 24 26 1 0\n 24 23 1 0\n 25 24 2 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 6\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -4.0908 0.0195 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9826 -0.7467 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8493 -0.4332 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1934 -2.3072 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0242 -3.1479 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6377 -2.9584 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1471 -1.4837 1.3330 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1018 -0.9671 0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3006 -1.6065 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5520 -2.6685 1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2951 -0.4352 0.5324 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0457 0.0833 -1.2652 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4163 0.5224 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7064 1.4538 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8285 2.6351 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8270 3.1517 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1290 2.7010 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0594 1.6937 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8369 1.1343 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1794 -0.4334 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3457 0.1673 2.3869 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5913 0.0845 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1413 1.5377 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0488 2.4244 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3551 3.1540 -1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0257 1.7597 -0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8735 0.2089 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9757 0.6663 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5918 -1.0911 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9673 -0.2862 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7148 -1.5313 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0455 0.0605 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8083 -2.2647 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5436 -2.5494 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2327 -4.0844 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0811 -2.7891 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3649 -3.0812 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6819 -3.4961 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8557 -1.6468 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2018 -0.3622 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2457 -0.9940 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2617 1.2030 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6634 1.2789 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4414 0.3507 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7952 2.6047 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8473 4.1311 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8128 3.4206 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9315 1.4544 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9703 0.2883 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1280 1.5418 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0095 1.8353 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0414 2.2965 -0.9954 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 22 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 2 0\n 11 9 1 0\n 11 13 1 0\n 12 11 1 0\n 14 13 1 0\n 14 19 1 0\n 15 14 2 0\n 16 15 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 20 7 1 0\n 20 21 2 0\n 22 23 1 0\n 22 20 1 0\n 24 26 1 0\n 24 23 1 0\n 25 24 2 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 6\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n"
] |
CHEMBL1050::en2_A9:R;A10:R;A13:S;A23:R;A26:S | CHEMBL1050 | 2 | 7 | 158 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.5486 3.4543 2.7579 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5555 3.1145 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6384 3.5099 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4396 2.8939 0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2105 2.9275 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9507 2.1955 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2101 0.9189 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3275 0.2123 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8563 -1.1604 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6641 -1.7501 -1.6917 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3430 -2.0255 -0.7859 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9324 -1.6831 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1771 -1.9585 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4783 -0.9764 0.4730 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5889 -1.7230 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0578 -0.8849 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0918 0.2595 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0234 1.6478 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7687 2.3760 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8977 3.4435 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7711 3.7926 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8143 2.8624 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9824 1.8132 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4017 -3.5514 -0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3882 -3.6490 1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7362 -3.9600 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0273 -3.1046 -1.9379 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4348 -3.1635 -2.6586 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6462 3.4533 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2244 3.6508 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5256 1.9468 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4320 2.1623 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8793 3.8753 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8878 2.2164 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8136 2.7180 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3822 0.1832 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3201 1.0227 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4881 -1.1767 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7782 -1.5461 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3800 -1.0850 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3098 -1.2715 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8923 -0.5664 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0234 -2.4274 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1799 -1.9652 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3255 -3.0065 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0515 -0.1500 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1344 -1.3266 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5377 -1.0069 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2315 -1.9177 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3179 0.3776 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4129 0.4426 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1412 2.2190 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0791 4.0762 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6657 4.7123 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7916 3.3239 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0444 1.3131 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5489 -4.0881 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8888 -2.9822 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6647 -3.9996 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6572 -5.1629 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4715 -3.5914 -2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9860 -3.1975 -1.6118 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 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 24 1 0\n 12 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 16 1 0\n 14 15 1 0\n 16 17 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 21 22 1 0\n 21 20 2 0\n 22 23 2 0\n 23 18 1 0\n 24 25 1 0\n 26 24 1 0\n 27 10 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.6128 3.4343 2.9479 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7763 3.3162 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7234 3.5721 0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4404 2.9929 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0941 2.8390 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9813 2.2121 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4308 0.8723 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3342 0.5070 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8640 -0.6245 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7670 -1.3093 -2.2368 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6528 -2.0019 -1.3204 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6492 -1.8039 -1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6813 -2.2618 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0628 -1.4392 0.2609 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0627 -1.8266 1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3660 -1.5335 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7478 -0.4998 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3049 0.6317 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3280 1.6252 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6028 2.6783 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7289 2.7514 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8787 1.7680 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3717 0.6877 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0353 -3.4245 -0.9959 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9555 -3.7637 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4137 -3.7575 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3513 -2.8273 -2.8337 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6820 -2.4965 -3.5971 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5186 3.4665 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3174 3.6796 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5934 1.9966 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4852 2.3354 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9216 3.9559 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1155 1.9816 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6691 2.7931 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7153 -0.0229 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1255 1.3698 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8301 -0.4723 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2478 -1.2907 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4288 -0.6779 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5513 -1.4490 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8934 -0.5660 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8005 -2.2851 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8224 -2.1637 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5913 -3.2382 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8719 -0.2858 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4170 -1.7219 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 -1.9997 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2938 -2.7402 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8082 -0.8799 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1213 -0.4116 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2837 1.5770 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9977 3.6808 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1162 3.9131 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6747 1.9253 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9706 0.0278 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2486 -3.9991 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5093 -3.0986 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1567 -3.7904 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4084 -4.7900 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7360 -3.0502 -3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3505 -2.3649 -2.5745 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 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 24 1 0\n 12 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 16 1 0\n 14 15 1 0\n 16 17 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 21 22 1 0\n 21 20 2 0\n 22 23 2 0\n 23 18 1 0\n 24 25 1 0\n 26 24 1 0\n 27 10 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.7021 3.5335 2.6885 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7681 3.3922 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7267 3.5523 0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3948 2.9063 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1549 2.8961 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9306 2.2255 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1961 0.6486 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4613 0.2747 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5356 -1.0534 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5561 -1.7935 -1.7194 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2881 -1.7806 -0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8469 -1.4951 -1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1584 -1.2126 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3972 -0.0608 -0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5211 -0.3581 1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7953 0.3760 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7909 1.6797 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8020 2.6592 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4738 3.4108 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2560 4.3400 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3430 4.4168 -2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5888 3.7645 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7309 2.7651 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1197 -3.2696 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1470 -3.1530 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3230 -3.9619 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9561 -3.2472 -1.9007 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2124 -3.6038 -2.1506 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6295 3.6407 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0796 3.7023 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6109 1.9474 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3638 2.3032 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8323 3.8951 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9405 2.2719 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8530 2.9326 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4155 0.1971 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1065 1.0109 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5772 -1.1177 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7732 -1.6170 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6074 -1.2340 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2466 -1.0339 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5353 -0.6363 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9167 -2.2176 -2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8877 -1.2205 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3063 -2.1013 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9979 0.9277 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0645 0.2410 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3197 0.2028 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9555 -0.3916 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9102 1.9454 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2512 1.9569 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8488 3.2115 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4209 4.9740 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3302 5.1616 -3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4629 3.8979 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7499 2.3057 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8226 -3.7897 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3571 -2.2531 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1920 -3.5915 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2679 -4.9859 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3108 -3.6934 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8130 -3.5828 -1.4080 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 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 24 1 0\n 12 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 16 1 0\n 14 15 1 0\n 16 17 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 21 22 1 0\n 21 20 2 0\n 22 23 2 0\n 23 18 1 0\n 24 25 1 0\n 26 24 1 0\n 27 10 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.7871 3.5551 2.7217 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7872 3.3228 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6380 3.4554 0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3458 2.8830 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0654 2.8458 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9911 2.4301 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1018 1.0919 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2493 0.6541 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5375 -0.6718 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0434 -1.2654 -2.2104 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1590 -1.3825 -1.3751 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3472 -0.9145 -2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7036 -1.4643 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8096 -0.8632 0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9708 -1.3716 0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3305 -1.0147 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8122 -0.0229 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8863 1.2811 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8198 2.2716 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9904 3.4159 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0682 3.8741 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0094 3.0484 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9097 1.6533 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1675 -2.8964 -1.0356 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1226 -3.2255 0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0824 -3.4979 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4752 -2.4901 -2.7533 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6980 -2.6637 -3.2566 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5613 3.4297 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3853 3.6232 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5948 2.0058 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4060 2.2480 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9868 3.9909 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1022 2.4180 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9893 3.1007 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0192 0.3202 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0765 1.5148 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3017 -0.7376 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4768 -1.3457 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0889 -0.5960 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0564 -0.7892 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3826 0.3447 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2603 -1.4218 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5586 -1.0876 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5405 -2.5013 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7767 0.2202 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4668 -1.5842 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1745 -0.8706 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5675 -2.0952 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6950 -0.4601 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0934 -0.1417 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1727 1.9816 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1374 4.2570 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2050 4.9292 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8970 3.2872 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7198 0.9675 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0831 -3.4009 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2882 -2.4519 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0168 -3.6878 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0818 -4.5446 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8771 -2.7401 -3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4012 -2.6013 -2.3453 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 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 24 1 0\n 12 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 16 1 0\n 14 15 1 0\n 16 17 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 21 22 1 0\n 21 20 2 0\n 22 23 2 0\n 23 18 1 0\n 24 25 1 0\n 26 24 1 0\n 27 10 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.6470 3.6000 2.8448 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5648 3.3013 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8978 3.4757 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5378 2.8545 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1884 2.9646 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9459 2.2917 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1611 0.7845 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5714 0.4280 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9588 -1.0965 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1359 -1.7484 -1.9594 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5748 -1.8630 -1.3852 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3664 -1.4987 -2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9786 -1.6646 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2934 -0.5584 -1.1241 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8745 -1.0321 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7988 -0.6233 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2087 0.7218 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2944 1.9507 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1092 2.7670 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7893 3.9753 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6500 4.2772 -2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6268 3.3606 -2.7685 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0151 2.3239 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5905 -3.3495 -1.1876 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0391 -3.5537 0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8820 -4.0778 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6115 -3.0467 -2.1539 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1046 -3.1454 -2.2971 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6011 3.2434 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2827 3.6281 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5475 2.0342 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3615 2.1948 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8729 3.8264 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9389 2.2608 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8004 2.9196 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2131 0.0967 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6241 1.0735 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8718 -1.0100 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8070 -1.6103 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2061 -0.8742 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2438 -0.9895 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2877 -0.3166 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2142 -1.9889 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4763 -1.3243 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8320 -2.5653 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9460 0.4804 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4531 -0.8268 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2743 -0.5291 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2404 -1.4258 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6271 0.5105 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8549 0.8219 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5433 2.6816 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9361 4.6718 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4047 5.2317 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3199 3.5676 -3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7847 1.5722 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3493 -3.9008 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1496 -2.6761 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4222 -3.8655 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8134 -5.1562 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0987 -3.4545 -3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2362 -3.2734 -1.3273 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 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 24 1 0\n 12 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 16 1 0\n 14 15 1 0\n 16 17 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 21 22 1 0\n 21 20 2 0\n 22 23 2 0\n 23 18 1 0\n 24 25 1 0\n 26 24 1 0\n 27 10 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.9831 3.4518 2.7833 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7991 3.2800 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7225 3.5771 0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4018 2.9066 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2443 2.8894 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0809 2.3427 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2115 0.8498 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2911 0.2151 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5578 -1.3052 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3621 -2.0158 -1.1635 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0944 -1.9921 -0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1912 -1.7720 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4441 -1.8568 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6228 -0.5781 0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9107 -0.5966 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3247 -0.4895 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7276 0.9597 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8270 1.8405 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7991 2.7644 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9145 3.5748 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8426 3.3511 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8316 2.4527 -2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7886 1.7045 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0228 -3.5080 0.3884 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2026 -3.2622 1.7241 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3161 -4.0696 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7472 -3.5697 -1.4871 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0801 -3.6777 -1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6063 3.4153 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1521 3.6742 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7617 1.9175 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2691 2.3052 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8989 3.9998 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1357 2.4660 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9517 2.7371 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2911 0.4621 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0840 0.6948 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3549 -1.5091 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5140 -1.7388 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4026 -1.5462 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0636 -1.2549 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9350 -0.6189 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1353 -2.6564 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2613 -1.8948 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4273 -2.7038 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6534 0.4238 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2962 -0.1190 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7376 -0.9564 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2890 -1.3262 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5690 0.7125 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0175 1.3664 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9631 2.8153 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9931 4.1831 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8046 3.9111 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7370 2.2246 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6144 0.9152 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9073 -4.0473 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4075 -2.6064 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2380 -4.0764 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3135 -5.2931 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2554 -4.1506 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5797 -3.6440 -0.9116 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 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 24 1 0\n 12 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 16 1 0\n 14 15 1 0\n 16 17 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 21 22 1 0\n 21 20 2 0\n 22 23 2 0\n 23 18 1 0\n 24 25 1 0\n 26 24 1 0\n 27 10 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 5.7785 3.3903 2.8920 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7203 3.3394 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6449 3.6323 0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3018 2.9735 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2023 2.8247 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9711 2.2958 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4793 0.6938 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3008 0.3749 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8498 -1.1213 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6163 -1.8628 -1.7786 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3688 -1.7897 -0.9675 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9664 -1.6620 -1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1681 -1.3239 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2462 0.0758 -0.5399 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5420 0.1899 0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8239 0.3266 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0955 1.9802 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9278 2.4843 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9848 3.4474 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8915 3.9852 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9215 3.8312 -3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1842 2.9759 -3.2706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1545 2.5639 -2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2053 -3.1991 -0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1075 -3.1135 1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4518 -3.9809 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8393 -3.3045 -1.8146 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2242 -3.3966 -2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6438 3.4044 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1954 3.7238 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6961 2.0216 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5018 2.4025 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8137 3.8534 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1084 2.3456 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7337 2.8722 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5150 0.2107 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0380 1.2411 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5848 -1.1145 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7884 -1.7385 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4090 -1.3263 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1894 -1.1080 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7314 -0.5337 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1735 -2.4581 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1872 -1.5494 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1747 -2.0663 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1381 0.8131 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9277 0.7222 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4073 -0.0575 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8977 -0.0493 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0339 2.1044 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2514 2.2727 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1618 3.5562 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9799 4.6000 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0386 4.1266 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0351 2.8831 -4.0803 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0289 1.8811 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8035 -3.7573 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5160 -2.2705 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3918 -3.6312 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3859 -5.1116 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5945 -3.8182 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8576 -3.4444 -1.5000 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 2 1 0\n 4 5 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 24 1 0\n 12 11 1 0\n 12 13 1 0\n 13 14 1 0\n 14 16 1 0\n 14 15 1 0\n 16 17 1 0\n 18 17 1 0\n 19 18 2 0\n 20 19 1 0\n 21 22 1 0\n 21 20 2 0\n 22 23 2 0\n 23 18 1 0\n 24 25 1 0\n 26 24 1 0\n 27 10 1 0\n 27 26 1 0\n 28 27 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 5 32 1 0\n 5 33 1 0\n 6 34 1 0\n 6 35 1 0\n 7 36 1 0\n 8 37 1 0\n 9 38 1 0\n 9 39 1 0\n 10 40 1 6\n 11 41 1 1\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 6\n 15 47 1 0\n 16 48 1 0\n 16 49 1 0\n 17 50 1 0\n 17 51 1 0\n 19 52 1 0\n 20 53 1 0\n 21 54 1 0\n 22 55 1 0\n 23 56 1 0\n 24 57 1 6\n 25 58 1 0\n 26 59 1 0\n 26 60 1 0\n 27 61 1 6\n 28 62 1 0\nM END\n"
] |
CHEMBL1040::en4_A4:S;A14:R;A16:R;A17:R;A28:R | CHEMBL1040 | 4 | 4 | 165 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -7.1042 -0.2620 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3097 0.6298 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9232 2.1043 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6738 3.2056 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3350 3.1534 -0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6040 2.4291 -1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3683 2.4586 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8039 0.8354 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8027 -0.1799 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4572 -0.0411 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6824 -1.0943 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0580 -2.4127 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4295 -3.4835 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0275 -3.3592 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6698 -2.2011 -0.0053 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2038 -1.8212 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1646 -1.9463 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1986 -1.8023 -0.5233 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5026 -3.2859 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4615 -1.5239 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9047 0.0176 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8113 0.7150 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9315 2.2834 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1456 2.6500 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8246 3.0714 -2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7215 2.8792 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9992 -0.5376 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6451 -0.5698 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1499 -0.7935 0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4520 -1.1457 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0717 -0.2094 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8835 1.7710 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4013 2.3334 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7386 3.1016 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6827 4.0874 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0301 4.1892 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8210 1.5832 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5188 2.2517 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2299 2.9601 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4245 -1.0097 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1013 0.9233 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6571 -2.5296 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2118 -2.5381 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9337 -3.4097 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9631 -4.5304 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3978 -3.7502 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4437 -4.0710 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3551 -1.1527 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2883 -1.6826 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1127 -2.6763 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3833 -2.7386 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8263 -1.0753 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2804 -4.0837 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5159 -3.5226 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1863 -3.2701 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5439 -1.8934 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1445 -1.8044 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1889 0.3708 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0413 0.0343 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6121 0.6383 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4395 0.5718 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0018 2.7405 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8168 1.8687 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7604 3.7303 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3820 4.1285 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9562 3.0817 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1324 2.6783 -2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9664 2.7347 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6685 -0.7911 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2733 0.2447 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4737 -1.4964 2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2120 0.1801 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2841 0.1093 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 3 1 0\n 5 4 1 0\n 5 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 2 1 0\n 10 9 1 0\n 10 11 2 0\n 11 12 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 6\n 15 14 1 0\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 20 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 26 1 0\n 25 23 1 0\n 27 28 1 0\n 29 11 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 6\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 6\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.8523 -0.0714 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2029 0.8344 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9532 1.9946 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7537 3.2114 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3619 3.0569 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7001 2.5019 -1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2855 2.4617 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7280 0.9549 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9373 -0.1700 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5372 -0.0970 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8114 -1.0086 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8565 -2.4885 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4842 -3.5689 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1383 -3.4175 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5917 -2.0256 -0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4929 -1.9341 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9593 -1.9511 0.5570 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2353 -1.8474 -0.5102 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3706 -3.2906 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4816 -1.3542 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7953 0.1858 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4426 1.0009 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3218 2.4346 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5677 2.9275 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8200 3.3912 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2867 2.4049 0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9659 -0.6468 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6396 -0.6829 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0876 -0.8931 0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3834 -1.1936 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9855 -0.2747 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0764 1.9738 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4494 2.4538 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5158 3.2194 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6586 4.3053 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9595 4.0469 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8248 1.6147 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3614 2.3683 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0541 2.9702 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4753 -0.9873 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9831 0.8270 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6323 -2.6520 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3374 -2.8273 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8138 -3.2597 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8721 -4.5358 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5701 -3.6182 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5022 -4.0795 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2907 -1.0890 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4843 -1.4961 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0292 -2.7398 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2273 -2.7020 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9877 -1.2865 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2369 -4.0843 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6546 -3.5380 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4178 -3.3632 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9506 -1.9941 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1719 -1.4605 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2807 0.2335 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8599 0.1655 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4927 0.8525 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1743 0.9728 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5023 2.7675 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3235 2.7398 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5837 4.0912 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6152 4.2963 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7558 3.7775 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2413 2.8284 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6300 2.2251 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7777 -0.6649 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3646 0.3343 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4185 -1.4630 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3659 0.4028 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2329 -0.0050 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 3 1 0\n 5 4 1 0\n 5 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 2 1 0\n 10 9 1 0\n 10 11 2 0\n 11 12 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 6\n 15 14 1 0\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 20 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 26 1 0\n 25 23 1 0\n 27 28 1 0\n 29 11 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 6\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 6\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.9763 -0.2042 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2398 0.7688 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9992 2.1056 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7981 3.1688 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3403 3.0386 -0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6279 2.4840 -1.8316 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3564 2.3780 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6121 0.9229 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1215 -0.1243 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4642 -0.0330 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6183 -0.9965 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0668 -2.5433 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4366 -3.4170 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0351 -3.4942 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5678 -2.0890 0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3191 -1.7965 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0587 -2.0651 0.4956 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1137 -1.8267 -0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6604 -3.3446 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3386 -1.1498 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5086 0.2876 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3383 0.8800 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0620 2.4144 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9619 3.2867 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8925 3.0271 -2.8176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6466 2.6820 -0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0694 -0.5750 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6877 -0.5774 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1291 -0.9003 0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4867 -1.1523 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9415 -0.4218 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8608 2.0415 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3971 2.2992 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3612 3.2153 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5379 4.2272 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0502 4.1903 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9378 1.6827 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4378 2.3382 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2610 2.8420 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2991 -1.0869 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1777 1.0072 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6369 -2.6806 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1214 -2.5177 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8471 -3.3324 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9324 -4.5608 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4212 -3.6462 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3914 -4.2195 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2835 -0.9865 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3807 -1.6621 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0338 -2.7654 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2787 -2.7067 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8129 -1.2904 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5928 -3.8136 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7322 -3.8887 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5357 -3.1491 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5654 -1.3881 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3662 -1.5724 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6800 0.8411 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6565 0.6046 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3780 0.4621 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2443 0.7401 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5970 3.1896 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8704 2.7276 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0941 4.3030 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4684 3.8719 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9031 3.1883 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5126 2.1956 -3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9858 2.6171 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7939 -0.7189 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2492 0.3741 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4795 -1.3011 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3694 0.3724 2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1426 0.0319 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 3 1 0\n 5 4 1 0\n 5 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 2 1 0\n 10 9 1 0\n 10 11 2 0\n 11 12 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 6\n 15 14 1 0\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 20 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 26 1 0\n 25 23 1 0\n 27 28 1 0\n 29 11 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 6\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 6\nM END\n",
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.8155 -0.2658 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2862 0.7897 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8561 2.1542 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8013 3.1957 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5176 3.0781 -0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.7439 2.3845 -1.7812 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3790 2.2466 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7544 0.9765 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0770 -0.1231 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5410 -0.1782 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6785 -1.1451 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9411 -2.2974 1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4432 -3.5158 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0873 -3.3483 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6612 -2.0979 0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4283 -2.0551 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0655 -1.8342 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0991 -1.9825 -0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5011 -3.5195 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4759 -1.5277 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9565 -0.0515 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0749 0.3663 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2073 1.8302 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4360 2.2523 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2419 1.9547 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1164 2.5399 -1.4563 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9743 -0.4951 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5098 -0.4075 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1710 -0.7890 0.8369 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3750 -1.1299 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0091 -0.2168 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7663 1.7418 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4132 2.4855 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4666 3.2774 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6969 4.0785 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9762 4.1753 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0269 1.4682 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4143 2.3315 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1004 2.7897 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5209 -1.1530 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2109 0.7153 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6513 -2.2954 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0535 -2.4411 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8408 -3.5148 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7232 -4.4276 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4255 -3.5579 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3522 -4.1463 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1465 -1.1810 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3677 -2.0492 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0380 -3.1274 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3047 -2.7129 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9085 -1.3998 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4828 -3.9194 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3323 -3.8477 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3007 -3.5312 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6930 -1.5461 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3989 -2.0126 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2288 0.6543 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8846 0.2099 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1315 -0.0120 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9147 -0.3166 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2534 2.7070 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2291 1.6539 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8562 3.2119 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9738 2.9404 -3.7013 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3705 1.7475 -3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4713 1.4005 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1964 2.6406 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8392 -0.4457 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3167 0.2426 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5810 -1.0507 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3301 0.3763 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2328 -0.0267 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 4 3 1 0\n 5 4 1 0\n 5 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 2 1 0\n 10 9 1 0\n 10 11 2 0\n 11 12 1 0\n 13 14 1 0\n 13 12 1 0\n 15 16 1 6\n 15 14 1 0\n 15 17 1 0\n 15 29 1 0\n 17 27 1 0\n 18 20 1 0\n 18 17 1 0\n 19 18 1 0\n 20 21 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 23 26 1 0\n 25 23 1 0\n 27 28 1 0\n 29 11 1 0\n 29 28 1 0\n 1 30 1 0\n 1 31 1 0\n 3 32 1 0\n 3 33 1 0\n 4 34 1 0\n 4 35 1 0\n 5 36 1 6\n 6 37 1 0\n 7 38 1 0\n 7 39 1 0\n 9 40 1 0\n 10 41 1 0\n 12 42 1 0\n 12 43 1 0\n 13 44 1 0\n 13 45 1 0\n 14 46 1 0\n 14 47 1 0\n 16 48 1 0\n 16 49 1 0\n 16 50 1 0\n 17 51 1 1\n 18 52 1 6\n 19 53 1 0\n 19 54 1 0\n 19 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 0\n 21 59 1 0\n 22 60 1 0\n 22 61 1 0\n 24 62 1 0\n 24 63 1 0\n 24 64 1 0\n 25 65 1 0\n 25 66 1 0\n 25 67 1 0\n 26 68 1 0\n 27 69 1 0\n 27 70 1 0\n 28 71 1 0\n 28 72 1 0\n 29 73 1 6\nM END\n"
] |
CHEMBL1079593::en0_A20:R | CHEMBL1079593 | 0 | 4 | 169 | [
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -3.4136 -2.3799 2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2497 -2.1885 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0406 -1.9643 3.3809 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0560 -1.4686 2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4142 -1.1313 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0174 -0.6948 1.9384 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3634 -0.2784 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1159 0.0421 -0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8102 0.2914 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5934 0.8744 -2.5915 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6754 0.9920 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9417 1.5189 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9732 1.5362 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5928 1.1453 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7759 1.0142 1.0013 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2636 0.5871 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5659 0.5236 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1371 -0.5246 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4017 -1.1238 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9551 -1.5324 1.3611 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8098 -1.2310 0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5518 -2.3282 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4208 -1.7465 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0868 -0.4442 -2.4917 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7551 0.4987 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5589 1.9431 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5916 2.2532 -3.1081 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2327 2.8864 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1840 2.6450 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4791 1.2827 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7540 0.2544 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8231 -2.4577 4.1585 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8552 -1.4438 3.6632 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4303 0.0163 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1269 1.6964 -3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9049 1.9454 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4233 0.3356 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9898 -1.4002 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6537 -2.1240 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9641 -3.1104 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4433 -2.2915 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4704 -1.4251 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1419 3.9125 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1802 3.2604 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6041 1.0401 1.8944 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 5 2 0\n 4 3 1 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 2 0\n 11 17 2 0\n 12 11 1 0\n 12 13 2 0\n 13 14 1 0\n 14 16 2 0\n 14 15 1 0\n 17 8 1 0\n 17 16 1 0\n 18 7 1 0\n 18 19 2 0\n 19 20 1 0\n 19 4 1 0\n 20 2 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 0\n 24 23 1 0\n 24 25 1 0\n 25 31 2 0\n 26 25 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 29 30 2 0\n 31 21 1 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 1\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n",
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -3.2575 -2.5863 2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0557 -1.9305 2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9316 -1.9779 3.3397 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1358 -1.5295 2.6652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4170 -1.2656 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0898 -0.6458 1.6522 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3109 -0.4635 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0769 0.2439 -0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4764 0.6538 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4957 1.0693 -2.4360 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7664 0.9613 -1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0326 1.2455 -2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0588 0.9880 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7192 0.2997 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9439 0.2010 0.5022 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5572 0.0795 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4416 0.3235 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1235 -0.5461 0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4772 -1.0437 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7289 -1.4568 1.3815 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0276 -1.2646 0.3314 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4485 -1.7792 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1608 -1.1962 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1203 0.1458 -2.1308 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2395 0.9218 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2604 2.3725 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2393 3.0192 -2.2890 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2731 2.9995 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0924 2.5198 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0891 1.0581 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1923 0.2372 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0320 -2.2718 4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8609 -1.4146 3.6045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5244 0.5501 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1096 1.7281 -3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9743 1.1697 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3290 -0.1767 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6800 -1.7163 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3284 -1.4824 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4410 -2.8071 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0873 -1.6091 -3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4793 -1.3147 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3459 4.2334 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3518 3.0741 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9940 0.5521 2.4300 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 5 2 0\n 4 3 1 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 2 0\n 11 17 2 0\n 12 11 1 0\n 12 13 2 0\n 13 14 1 0\n 14 16 2 0\n 14 15 1 0\n 17 8 1 0\n 17 16 1 0\n 18 7 1 0\n 18 19 2 0\n 19 20 1 0\n 19 4 1 0\n 20 2 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 0\n 24 23 1 0\n 24 25 1 0\n 25 31 2 0\n 26 25 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 29 30 2 0\n 31 21 1 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 1\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n",
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -3.1170 -2.4032 3.0260 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1585 -1.8003 2.6060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1770 -1.9912 3.3051 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1127 -1.5035 2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5020 -1.2838 2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1001 -0.6059 1.6196 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3482 -0.4095 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3003 0.1210 -0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6384 0.2879 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5569 0.7120 -2.5119 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6352 1.0551 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9321 1.4332 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8755 1.6843 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5915 1.2773 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5663 1.5116 1.0429 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3559 0.8586 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4304 0.5212 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1598 -0.5802 0.2599 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5603 -0.9256 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7783 -1.4167 1.3535 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0218 -1.1859 0.3151 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4113 -1.6241 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2737 -1.1781 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1695 0.1769 -2.3154 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9964 0.9489 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0374 2.3463 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2154 2.7773 -2.3446 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3552 3.1159 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1195 2.5284 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0619 1.1976 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0018 0.3617 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8505 -2.2845 4.1965 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8530 -1.3625 3.6524 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7523 -0.0085 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1282 1.8396 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8739 2.0697 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0665 0.4379 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7381 -1.5979 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2389 -1.5098 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4230 -2.8846 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9002 -1.7453 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3169 -1.3336 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2363 4.1209 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0874 3.1810 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9220 0.6384 2.2567 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 5 2 0\n 4 3 1 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 2 0\n 11 17 2 0\n 12 11 1 0\n 12 13 2 0\n 13 14 1 0\n 14 16 2 0\n 14 15 1 0\n 17 8 1 0\n 17 16 1 0\n 18 7 1 0\n 18 19 2 0\n 19 20 1 0\n 19 4 1 0\n 20 2 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 0\n 24 23 1 0\n 24 25 1 0\n 25 31 2 0\n 26 25 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 29 30 2 0\n 31 21 1 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 1\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n",
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -3.3050 -2.4118 3.0149 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2192 -1.9966 2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0345 -2.0561 3.3395 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0607 -1.3438 2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4403 -1.2748 2.7271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1142 -0.6914 1.9116 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2575 -0.3007 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1573 0.2789 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5286 0.7269 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5002 1.0032 -2.5605 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5756 1.0584 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1000 1.2469 -2.4852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0669 0.8805 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8306 0.1770 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1119 -0.1097 0.4242 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5653 -0.0077 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6276 0.2425 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1002 -0.5264 0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4634 -1.1697 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8123 -1.3530 1.3795 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7742 -1.2937 0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5591 -2.2450 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4506 -1.6182 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1138 -0.2419 -2.6128 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8397 0.5125 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7253 1.9541 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7524 2.2606 -3.1177 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6043 2.9857 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7309 2.4461 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4379 1.2358 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7754 0.2736 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9967 -2.4554 4.3237 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8891 -1.4156 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5259 0.7557 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0281 1.7271 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0361 1.0772 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2519 -0.3776 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8749 -1.5327 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3660 -2.0282 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7725 -3.2255 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1244 -2.3430 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3344 -1.5800 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5545 3.9732 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5762 3.5058 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5475 1.0803 1.9073 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 5 2 0\n 4 3 1 0\n 6 5 1 0\n 7 6 2 0\n 8 7 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 2 0\n 11 17 2 0\n 12 11 1 0\n 12 13 2 0\n 13 14 1 0\n 14 16 2 0\n 14 15 1 0\n 17 8 1 0\n 17 16 1 0\n 18 7 1 0\n 18 19 2 0\n 19 20 1 0\n 19 4 1 0\n 20 2 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 0\n 24 23 1 0\n 24 25 1 0\n 25 31 2 0\n 26 25 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 29 30 2 0\n 31 21 1 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 1\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n"
] |
CHEMBL107747::en2_A6:S;A10:S | CHEMBL107747 | 2 | 4 | 173 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.5744 -1.8937 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6596 -0.5710 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9808 -0.1024 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4664 0.1496 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2336 1.7215 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1719 1.9420 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2476 1.2622 0.9468 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4482 -0.2320 0.9787 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8846 -0.3582 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4993 0.6595 1.8179 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2589 -1.7012 1.2958 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0785 -2.8624 1.9468 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5934 -1.9806 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4471 -0.9247 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9172 -1.0951 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5185 -0.0068 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4135 0.9483 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0277 1.0218 -2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2763 -0.0324 -1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6976 0.9252 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8168 1.4813 2.7377 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4370 0.1328 0.9534 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6935 0.0327 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8646 1.1287 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9808 1.0127 1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3581 2.3884 1.0827 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3854 -2.0254 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1884 -2.3479 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4076 -2.1259 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7354 0.0414 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8999 0.8296 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1259 -1.1184 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8185 -0.1065 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7427 -0.4044 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0275 1.9916 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2184 2.1932 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9691 1.8155 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3887 2.9772 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3021 1.8306 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0204 -0.8416 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1942 -1.7318 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2124 -2.8170 3.3966 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9818 -2.9768 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5239 -2.0612 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9602 -1.6933 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 -0.0936 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0194 1.8305 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6795 1.5547 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0426 -0.1775 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3527 -0.7924 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4520 0.2693 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9809 3.1325 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 22 1 0\n 3 2 1 0\n 4 5 1 0\n 4 2 1 0\n 5 6 1 0\n 6 7 1 0\n 7 20 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 2 0\n 11 9 1 0\n 11 12 1 0\n 13 11 1 0\n 14 13 1 0\n 14 15 2 0\n 16 15 1 0\n 17 16 2 0\n 18 19 2 0\n 18 17 1 0\n 19 14 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 2 0\n 26 24 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 1\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.3111 -1.9270 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4120 -0.3455 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8366 0.0022 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4068 0.2719 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2051 1.8088 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0849 1.8253 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3153 1.2754 1.2473 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4348 -0.1373 0.9896 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7330 -0.2995 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3436 0.5736 1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2426 -1.7043 1.3496 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8380 -2.9383 1.4174 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8874 -1.9220 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1563 -1.0889 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3138 -1.2962 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4722 -0.4774 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4181 0.6359 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2169 1.1009 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1215 0.0807 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6765 1.0097 1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7320 1.5562 2.6055 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6080 0.3518 1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7603 0.1848 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8358 0.9564 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0702 0.9142 1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3303 2.3064 1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4398 -2.3495 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2990 -2.4690 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4175 -2.2429 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6990 0.0302 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7274 0.9209 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1896 -0.8998 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8127 -0.0424 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4530 -0.3613 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0152 2.1194 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1799 2.0794 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8967 1.7221 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3575 3.1098 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4863 1.7365 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1287 -0.8979 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1025 -1.9084 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6862 -3.2399 2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3444 -2.8842 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2587 -1.5830 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3679 -2.1851 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3152 -0.7571 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1409 1.4681 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1637 2.1417 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0988 0.4922 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1293 -0.8879 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4678 0.2072 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9322 2.9761 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 22 1 0\n 3 2 1 0\n 4 5 1 0\n 4 2 1 0\n 5 6 1 0\n 6 7 1 0\n 7 20 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 2 0\n 11 9 1 0\n 11 12 1 0\n 13 11 1 0\n 14 13 1 0\n 14 15 2 0\n 16 15 1 0\n 17 16 2 0\n 18 19 2 0\n 18 17 1 0\n 19 14 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 2 0\n 26 24 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 1\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.2835 -1.6675 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6314 -0.4120 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9285 -0.0136 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4288 0.0941 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2753 1.6269 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2553 1.9632 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3174 1.1735 1.1501 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2690 -0.0613 1.1571 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6488 -0.3773 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2047 0.4952 2.4307 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2030 -1.4960 1.4620 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0418 -2.9929 1.4216 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9187 -1.5980 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8830 -0.3069 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2301 -0.2933 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9359 0.5917 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6961 1.7169 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4000 1.8958 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4685 0.9420 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7725 0.9025 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0468 1.3601 2.7636 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5773 0.2795 1.0077 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0222 0.1386 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9652 1.2599 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1171 0.9149 1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6960 2.1217 0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3010 -2.0078 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2506 -2.4154 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4280 -2.2972 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8317 0.0368 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7776 0.7311 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0607 -1.2038 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5971 -0.0512 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4850 -0.2088 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9188 2.1701 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1330 2.1115 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8576 1.9512 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3082 3.1325 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2203 1.7430 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1305 -0.9766 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9968 -1.7011 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9142 -3.2797 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5798 -2.4119 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1290 -1.2235 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4683 -1.5680 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9192 0.6201 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1148 2.7170 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0371 2.8911 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6164 1.0554 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4268 -0.9637 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7234 0.1353 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0545 2.9817 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 22 1 0\n 3 2 1 0\n 4 5 1 0\n 4 2 1 0\n 5 6 1 0\n 6 7 1 0\n 7 20 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 2 0\n 11 9 1 0\n 11 12 1 0\n 13 11 1 0\n 14 13 1 0\n 14 15 2 0\n 16 15 1 0\n 17 16 2 0\n 18 19 2 0\n 18 17 1 0\n 19 14 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 2 0\n 26 24 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 1\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n",
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.4440 -1.7096 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5678 -0.4406 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9470 -0.1646 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5233 0.2279 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1685 1.7130 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0273 1.9793 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1699 1.2194 1.1002 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5863 -0.1695 0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6630 -0.2162 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4567 0.7205 1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4209 -1.6654 1.1249 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.2919 -2.7798 2.3415 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4718 -2.1174 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3038 -1.2091 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5386 -1.2461 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4026 -0.3007 -1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7217 0.6390 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2581 0.8214 -2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8304 -0.1632 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6008 1.0043 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8942 1.5431 2.6707 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6583 0.3127 1.0894 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6162 0.0171 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9484 1.0619 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9462 0.8194 1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3296 2.1244 0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4676 -2.2130 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1336 -2.4452 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4546 -2.2000 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6654 0.0536 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9794 0.7646 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1155 -0.9013 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0009 -0.1343 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4431 -0.1951 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1434 2.1433 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1131 2.0033 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7808 1.8381 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2437 3.1780 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 1.6162 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0816 -0.9168 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2914 -1.5886 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6804 -2.5317 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8020 -3.2517 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3423 -2.1721 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1356 -1.8112 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5346 -0.3652 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2865 1.4220 -3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9279 1.4230 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4713 -0.1185 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1197 -0.8820 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6993 0.3979 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9532 2.9578 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 22 1 0\n 3 2 1 0\n 4 5 1 0\n 4 2 1 0\n 5 6 1 0\n 6 7 1 0\n 7 20 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 2 0\n 11 9 1 0\n 11 12 1 0\n 13 11 1 0\n 14 13 1 0\n 14 15 2 0\n 16 15 1 0\n 17 16 2 0\n 18 19 2 0\n 18 17 1 0\n 19 14 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 24 23 1 0\n 24 25 2 0\n 26 24 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 3 30 1 0\n 3 31 1 0\n 3 32 1 0\n 4 33 1 0\n 4 34 1 0\n 5 35 1 0\n 5 36 1 0\n 6 37 1 0\n 6 38 1 0\n 7 39 1 1\n 8 40 1 0\n 11 41 1 1\n 12 42 1 0\n 13 43 1 0\n 13 44 1 0\n 15 45 1 0\n 16 46 1 0\n 17 47 1 0\n 18 48 1 0\n 19 49 1 0\n 23 50 1 0\n 23 51 1 0\n 26 52 1 0\nM END\n"
] |
CHEMBL1080884::en1_A7:R | CHEMBL1080884 | 1 | 2 | 177 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -5.0747 -0.0692 2.2624 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7652 -0.3534 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6251 -0.3545 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2822 -0.4861 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1029 -0.3019 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0090 -0.4937 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1699 -0.5397 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3415 -0.8175 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5576 0.5001 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8086 0.8591 -1.8023 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6226 1.1198 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3052 0.3200 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6572 -0.8998 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3488 -0.0691 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4505 -0.1992 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7683 0.2098 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6342 0.6139 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3349 0.1281 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5360 -0.4769 3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5217 -0.7151 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4264 0.1506 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2964 -1.7197 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2370 -1.6329 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7045 0.3667 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1014 1.3981 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0609 0.0551 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6510 1.0162 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5468 2.2463 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2754 0.0836 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6131 0.8613 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1728 -0.6594 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2959 0.8096 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6995 1.7408 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3945 0.2899 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2719 -0.9922 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5554 0.7412 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 4 3 1 0\n 5 4 2 0\n 6 5 1 0\n 6 7 1 0\n 8 13 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 15 2 0\n 14 5 1 0\n 15 2 1 0\n 16 15 1 0\n 17 18 1 0\n 17 16 1 0\n 18 14 1 0\n 3 19 1 0\n 4 20 1 0\n 7 21 1 0\n 7 22 1 0\n 8 23 1 6\n 9 24 1 0\n 9 25 1 0\n 10 26 1 0\n 11 27 1 0\n 11 28 1 0\n 12 29 1 0\n 12 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 0\n 18 36 1 0\nM END\n",
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -4.9608 -0.0520 2.4405 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7692 -0.1572 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4141 -0.1798 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2496 -0.4069 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2275 -0.4173 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0960 -0.2683 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2221 -0.7976 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4164 -0.6746 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6760 0.8508 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0554 0.9800 -1.0055 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7260 0.6432 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4453 -0.6260 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6485 -1.2401 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3958 -0.2256 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5144 0.0245 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5212 0.2208 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7033 0.7185 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3450 0.1193 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6121 -0.4400 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4559 -0.5545 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4420 -0.1650 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0998 -1.8428 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2117 -1.0946 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0600 1.1588 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4245 1.5564 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2131 0.4125 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9043 0.3758 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8726 1.8081 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3250 -1.0333 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6647 0.0664 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1108 -0.7878 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4775 0.9458 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7789 1.6980 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1836 0.4240 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2718 -0.9823 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6050 0.7669 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 3 2 0\n 4 3 1 0\n 5 4 2 0\n 6 5 1 0\n 6 7 1 0\n 8 13 1 0\n 8 7 1 0\n 9 8 1 0\n 10 9 1 0\n 10 11 1 0\n 11 12 1 0\n 13 12 1 0\n 14 15 2 0\n 14 5 1 0\n 15 2 1 0\n 16 15 1 0\n 17 18 1 0\n 17 16 1 0\n 18 14 1 0\n 3 19 1 0\n 4 20 1 0\n 7 21 1 0\n 7 22 1 0\n 8 23 1 6\n 9 24 1 0\n 9 25 1 0\n 10 26 1 0\n 11 27 1 0\n 11 28 1 0\n 12 29 1 0\n 12 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 0\n 18 36 1 0\nM END\n"
] |
CHEMBL1051::en0_A12:R;A13:S;A16:S;A26:R;A29:S | CHEMBL1051 | 0 | 8 | 179 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 5.9643 -1.0323 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0748 -0.3406 -4.0044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8284 -0.6413 -5.4137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9280 -0.1250 -3.3231 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8143 0.8040 -2.4989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6007 1.4702 -1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3623 0.7154 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9072 1.8025 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8776 1.6042 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0742 0.6611 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2154 -0.4188 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5682 -1.4599 2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0632 -1.4512 3.3294 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7064 -1.4410 3.5762 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2870 -0.5026 2.8789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6055 -0.7370 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0299 0.3070 1.3378 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3634 0.0746 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1886 1.0299 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2361 0.0098 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5451 0.7743 -2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2160 1.5923 -3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7450 2.3126 -4.0582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5660 2.1031 -4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7546 1.1730 -3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3113 0.6302 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7874 -1.3145 5.2296 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9834 -0.9009 5.4022 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6484 -0.3333 5.6576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2878 -0.3186 4.4507 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2326 0.9885 3.4524 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0438 -1.0279 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9390 -2.1264 -3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9709 -0.8446 -3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6281 0.7655 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3539 -1.5688 -5.4360 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4079 0.0731 -5.9800 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6947 -0.8635 -5.9240 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6213 0.3867 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4882 -0.0714 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7271 2.4165 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6782 2.7348 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4776 2.6436 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2226 1.3187 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7431 0.6914 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7271 -0.6068 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2826 -2.4286 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5867 -1.5323 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2089 -2.6002 3.8031 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2326 -2.2582 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8112 0.3378 3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6401 0.3455 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0928 -1.4467 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1301 -1.3450 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3321 1.2117 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0871 -0.2471 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9941 1.9043 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3656 1.2010 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3514 -0.8014 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1899 -0.3569 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3965 1.9692 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4399 3.1832 -4.5409 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2323 2.6148 -5.4142 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5004 1.0276 -4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7817 -0.2283 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5454 -2.4279 5.5125 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0435 -0.9957 6.5847 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1238 0.6387 5.9336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3073 -0.7407 6.3985 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3450 -0.4391 4.5313 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3111 1.6028 4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 6.1785 -1.0814 -3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1050 -0.0908 -3.9742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7752 -0.6838 -5.5433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9038 -0.2116 -3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7705 0.7137 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6509 1.3158 -2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2837 0.6211 -1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0266 1.9478 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7532 1.7330 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1148 0.8245 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3454 -0.1371 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5728 -1.0989 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2133 -1.0264 3.5658 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5752 -1.4569 3.4856 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3969 -0.6408 2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1909 -1.2373 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1350 -0.5134 0.6687 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9966 -1.2929 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3342 0.0385 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8015 -0.8080 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0881 -0.0705 -2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0344 0.4783 -3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4918 1.1465 -4.9227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2245 1.1546 -5.0522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1704 0.3203 -4.1371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8638 -0.1977 -3.2499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9948 -1.1607 5.1866 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4693 -0.9143 5.2984 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3511 0.1502 5.3824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1211 0.2366 4.3646 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3862 1.4054 3.5380 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9626 -0.8601 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0427 -2.1299 -3.5577 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2514 -0.7961 -3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6479 0.7952 -4.0902 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4287 -1.5892 -5.2331 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3669 0.0790 -6.0761 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7608 -0.8183 -6.1137 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6234 0.2397 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4995 -0.0945 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8056 2.5261 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6069 2.5206 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3340 2.7200 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1341 1.3120 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8449 1.1667 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6120 -0.4264 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7310 -2.1790 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6138 -0.6156 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3488 -1.8330 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7433 -2.3452 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1659 0.0428 3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6870 0.0480 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4489 -1.9389 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9303 -1.9930 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7746 0.2462 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7602 -1.7460 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9387 0.9887 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3919 0.6104 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9720 -1.4478 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5636 -1.3650 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1197 0.6134 -3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9425 1.6873 -5.3001 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5999 1.6792 -5.7619 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9154 0.4268 -4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0271 -0.9073 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8083 -2.0574 5.6508 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6990 -1.0522 6.2325 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0346 1.0293 5.3566 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9319 0.1182 6.4940 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0423 0.4008 4.8917 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8886 2.1861 3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 6.1125 -1.0050 -3.3867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2430 -0.2114 -4.2088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9179 -0.5226 -5.5481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8056 -0.1212 -3.4507 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7565 0.8031 -2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5853 1.4106 -1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4475 0.7423 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9825 1.8685 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7032 1.6943 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0627 0.6415 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3238 -0.5469 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8876 -1.2351 2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0212 -1.1276 3.7662 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5409 -1.2609 3.7779 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3245 -0.2583 2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1894 -0.8296 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7922 0.0452 1.0747 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1640 -0.5656 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9561 0.2226 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8546 -0.8852 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1873 -0.4693 -2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7861 0.3097 -3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1802 0.7280 -4.5087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7803 0.3155 -4.7331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1824 -0.4382 -3.8537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7278 -0.9128 -2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5718 -1.0470 5.4015 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9081 -0.7033 5.7785 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6429 0.1367 5.6646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3619 0.0566 4.5801 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2956 1.1589 3.6479 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9111 -0.8147 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9712 -2.1519 -3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2842 -0.7708 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5544 0.7425 -4.1247 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4627 -1.6619 -5.6209 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2662 0.0706 -5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8491 -0.6212 -6.2615 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6689 0.2984 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4909 -0.1436 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8568 2.2781 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5830 2.5679 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4258 2.5793 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0347 1.3165 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9657 0.9943 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5995 -0.6058 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6874 -2.3707 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8362 -1.0146 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6393 -2.0353 4.2548 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6240 -2.3540 3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9630 0.3966 3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4195 0.0933 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7368 -1.6871 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9803 -1.4952 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9596 1.0488 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6204 -0.4816 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2620 1.1992 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9351 0.5309 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2310 -1.6418 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6904 -1.1393 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7425 0.8299 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5828 1.5981 -5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2211 0.6560 -5.6384 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6307 -0.7542 -3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3202 -1.6101 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4409 -2.1028 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9631 -0.5857 6.7901 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1371 1.0011 5.6806 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1963 -0.0390 6.6213 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2886 -0.0200 4.9484 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1931 1.9925 4.3475 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 6.2046 -0.8509 -3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2289 -0.1234 -4.2265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0035 -0.5553 -5.5711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8891 -0.1573 -3.3644 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6961 0.5238 -2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6598 1.4596 -2.1121 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5502 0.5260 -1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8535 2.0765 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7496 1.6241 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2535 0.8718 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5202 -0.3726 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7276 -1.2714 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3489 -1.1562 3.7648 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4855 -1.2377 3.8764 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1453 -0.3559 3.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2481 -0.9903 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9826 0.0328 1.2055 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2604 -0.3410 0.9592 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4478 0.3794 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4930 -0.5286 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7480 -0.2500 -2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6804 0.6065 -3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2884 1.0044 -4.4668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0350 0.6191 -4.9978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3469 -0.1915 -4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7973 -0.7853 -3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5556 -1.1339 5.2943 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8763 -0.7620 5.6245 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6324 0.0303 5.7139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3815 0.0910 4.5206 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2826 1.2971 3.7812 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0059 -0.9875 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0132 -2.0632 -3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0298 -0.7948 -3.7326 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8224 0.8985 -4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4189 -1.7571 -5.3751 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2388 -0.0370 -6.0736 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9827 -0.8116 -6.0060 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7665 0.3589 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4986 0.0254 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7058 2.3124 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6877 2.5724 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3861 2.5010 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1039 1.3324 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9392 1.0251 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4897 -0.5782 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6047 -2.1864 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8578 -0.8921 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4579 -2.0590 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6895 -2.3972 3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9217 0.3313 3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5443 0.2988 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6194 -1.6969 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9404 -1.5083 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1118 0.9330 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8569 -0.5293 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8073 1.3203 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4059 0.7822 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6278 -1.3882 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4724 -0.9903 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6392 0.8925 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9659 1.7011 -4.9994 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9193 1.0325 -6.0819 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4304 -0.3743 -4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9096 -1.2549 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5222 -1.9397 5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8981 -0.5834 6.7656 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1323 1.0299 5.6505 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2454 0.0091 6.6680 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4715 0.1767 4.9364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2071 2.0130 4.3380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 6.0960 -1.1160 -3.1656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1951 -0.0304 -3.9886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8831 -0.6985 -5.5589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9113 -0.0251 -3.2783 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7778 0.5671 -2.4734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6127 1.5405 -2.1614 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5151 0.5408 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0316 1.9225 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8281 1.6505 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9621 0.7829 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5287 -0.2711 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6718 -1.3914 2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1817 -1.0660 3.9458 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3611 -1.1656 4.1238 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1683 -0.1437 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2867 -0.9207 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3211 0.1564 1.6973 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5485 -0.6498 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6590 0.5149 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8171 -0.6133 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3956 -0.0003 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2209 1.1174 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8074 1.6939 -3.7735 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4959 1.2236 -4.4149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9116 0.2874 -4.0038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1891 -0.2975 -2.7474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2613 -0.7458 5.7204 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5207 -0.3456 6.1280 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4134 0.3887 5.7758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5712 0.4201 4.5314 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1825 1.3042 3.6402 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8982 -0.9664 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9660 -2.0705 -3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1149 -0.7499 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6412 0.7969 -4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3466 -1.6956 -5.3892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3904 -0.0369 -6.0070 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8630 -0.6376 -5.8118 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7113 0.3664 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5579 -0.2226 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8194 2.4015 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6347 2.6308 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4451 2.6631 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0474 1.2300 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0321 0.8449 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6317 -0.5538 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3739 -2.1331 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9425 -1.0452 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5961 -2.0285 4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8021 -2.1391 3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7492 0.5097 4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7278 0.3764 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7766 -1.6102 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0243 -1.4420 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4680 0.8466 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9384 -0.6955 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0352 1.3909 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5911 0.7782 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1504 -1.3464 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6366 -0.8632 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1372 1.2487 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5020 2.3844 -4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2693 1.6337 -5.3164 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0138 0.0593 -4.3727 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5282 -1.1630 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1260 -1.7666 6.0972 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4819 -0.5528 7.1171 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8749 1.1495 5.7305 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2746 0.2234 6.7185 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5267 0.3666 4.7011 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2137 2.1564 4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 6.2300 -1.0165 -3.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1081 -0.2769 -4.1186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6838 -0.9026 -5.3217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0277 0.1154 -3.2423 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1067 1.2040 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2955 1.6766 -1.8695 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8173 1.1835 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7268 2.5676 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4602 2.5628 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7265 1.4170 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8007 0.4371 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1342 -0.4591 2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4530 -0.3418 3.9933 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9506 -0.0405 4.0794 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5684 1.2172 3.5432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5798 0.8080 2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0572 1.9013 1.4897 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3551 1.5741 0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1737 2.5271 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9381 1.5725 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1538 2.2850 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7525 3.4297 -2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1944 4.0227 -3.6728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0607 3.6411 -3.9812 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6160 2.4488 -3.1139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0356 2.0297 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0212 0.3463 5.7299 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2814 0.8973 6.3386 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1327 1.0385 6.0550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 0.9153 4.7651 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1479 2.2318 3.9681 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9418 -0.8914 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8744 -2.1052 -3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1569 -0.7836 -3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7069 0.6466 -4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1596 -1.7252 -5.0336 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9908 0.0130 -5.7716 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6279 -1.1699 -5.9224 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9760 1.0531 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8241 0.3360 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6535 2.7547 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3743 3.1627 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5499 3.4580 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5622 2.3576 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6081 1.5886 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3220 0.7207 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5317 -1.3815 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2969 -0.4947 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7880 -1.1819 4.4098 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5845 -0.8883 3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1424 1.7788 4.0253 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7441 1.7640 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8935 0.2954 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4640 0.1109 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3171 2.7411 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1085 1.2886 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5365 3.4734 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2024 2.8126 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5902 0.6641 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9638 1.4547 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9184 3.5821 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6792 4.7799 -4.0843 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6124 4.1493 -4.7069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7078 2.2012 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4571 0.8963 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0342 -0.7556 6.3114 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3255 0.8383 7.2915 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1964 2.2891 5.9606 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6052 0.7417 6.8831 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9854 0.7363 5.1337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3474 2.9235 4.6983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 6.0417 -0.9453 -3.2684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2242 -0.2316 -4.2975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7830 -0.6826 -5.4563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8341 0.0343 -3.4639 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7896 0.6780 -2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6267 1.3928 -1.8408 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3668 0.6186 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0258 1.9897 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8449 1.5204 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1256 0.4430 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3481 -0.6559 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7635 -1.3980 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0316 -1.4599 3.6186 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5286 -1.6025 3.5667 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2678 -0.4326 2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0041 -1.1276 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9976 0.1064 1.1888 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0991 -0.5908 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4123 0.9855 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9007 0.4770 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4070 1.3622 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3233 2.1071 -2.9239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9025 3.1648 -3.7692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7197 3.3981 -4.0254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7829 2.4101 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1427 1.3031 -2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8043 -1.3995 5.2261 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0927 -1.0626 5.6610 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7001 -0.3085 5.4846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2784 -0.2657 4.5152 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1328 0.8871 3.7826 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9297 -0.8393 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0745 -2.1496 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2793 -0.7924 -3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5220 0.8421 -4.1184 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4003 -1.5221 -5.3392 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3670 0.0896 -6.0901 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8072 -0.8172 -6.0963 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7369 0.2691 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5298 -0.3093 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9276 2.1662 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5337 2.6051 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4656 2.4564 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0101 1.2764 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8514 0.6800 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3749 -0.8175 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4734 -2.5611 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8488 -1.3999 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4168 -2.5042 3.8537 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0514 -2.6089 3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9181 -0.0766 3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5595 0.1216 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2379 -1.4364 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8772 -1.8876 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2987 0.4896 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6910 -1.0972 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1991 1.9095 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4584 1.4257 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1000 -0.3625 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6669 -0.2479 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4851 2.1951 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7780 3.9345 -4.1254 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2234 3.8602 -4.7222 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4309 2.4017 -3.7068 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2834 0.6898 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6191 -2.3697 5.4824 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0549 -1.1710 6.6524 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2918 0.5216 5.6413 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4253 -0.7169 6.6883 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2098 -0.4064 4.9275 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2609 1.6189 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 5.9377 -0.9910 -3.2668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1010 -0.0059 -3.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9249 -0.6504 -5.4091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8236 -0.1067 -3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6635 0.8788 -2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5085 1.7603 -2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3469 0.6292 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8457 2.0960 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6710 1.9370 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8984 1.1261 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4264 0.1261 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8214 -0.5845 2.5645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1187 -0.4115 3.8524 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5540 -0.8669 3.8774 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4127 -0.1177 2.7918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0136 -1.4086 2.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2698 -0.7917 1.3314 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1690 -1.8745 0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6349 -0.5363 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9169 -1.6942 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6605 -1.2417 -2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6585 -0.8257 -3.2462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3930 -0.3103 -4.4958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0261 -0.1839 -4.8817 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1532 -0.8269 -4.0294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3690 -1.1487 -2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6857 -0.3333 5.2567 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2142 -0.2633 5.6976 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9812 1.0511 5.3796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0539 1.0662 4.2333 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4612 1.9421 3.2159 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8607 -0.8683 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9124 -2.0661 -3.5986 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2239 -0.7270 -3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7298 0.8869 -4.1179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5254 -1.7303 -5.4092 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1835 0.0668 -6.0040 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8281 -0.7038 -6.0665 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5890 0.2647 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2913 0.1033 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4529 2.5761 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3488 2.6804 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0186 2.9981 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1557 1.3624 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7859 1.5259 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5359 -0.2433 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7119 -1.6843 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7567 -0.3329 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7463 -1.0721 4.4047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6447 -1.8109 3.7552 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1041 0.3794 3.5267 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8699 0.2419 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2479 -2.1061 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6435 -1.8674 2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5924 0.0370 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7650 -1.9411 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3486 0.0528 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6775 0.0923 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2473 -2.0665 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0286 -2.3412 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7335 -0.7407 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1524 0.2711 -5.2997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5795 -0.0026 -5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0232 -0.9196 -4.4227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6358 -1.6202 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2069 -1.0449 6.1326 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9780 0.0593 6.6373 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7971 1.7943 5.2144 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7920 1.2380 6.2128 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0606 1.4319 4.4775 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6987 2.8227 3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 1 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 5 6 2 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 13 30 1 0\n 14 27 1 0\n 15 14 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 19 17 1 0\n 20 19 1 0\n 21 20 1 0\n 22 21 2 0\n 23 22 1 0\n 24 23 2 0\n 24 25 1 0\n 25 26 2 0\n 26 21 1 0\n 27 29 1 0\n 27 28 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n"
] |
CHEMBL1062::en3_A3:R;A7:S;A8:R;A17:R;A19:R;A22:S | CHEMBL1062 | 3 | 1 | 187 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.8408 -0.1089 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4355 -0.3169 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0210 -0.6914 -0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2356 0.6427 -0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2454 1.9264 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9796 0.9490 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4163 0.8035 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8525 0.4456 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3845 -0.0817 -0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4730 1.1723 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9783 0.6422 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2349 0.0799 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3274 0.3409 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8807 -0.2930 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7252 -0.1882 3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1622 -1.5320 2.8367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3543 -1.2822 2.8165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2523 -0.9560 1.1803 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4983 -2.3325 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8554 -0.8089 0.8607 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0759 -0.0005 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6767 -0.3661 1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0412 -0.2852 0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1221 -1.6881 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1721 -0.1568 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6187 -0.9001 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5928 0.9118 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3945 1.7962 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2861 2.1408 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5973 0.3821 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9598 1.5976 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3713 -0.2930 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6287 1.5014 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8646 -0.8672 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3609 1.8030 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3787 1.6037 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4949 1.5056 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2539 -0.2004 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0717 1.1963 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0521 -1.5484 4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2980 -2.3268 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1107 -0.2021 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9415 -2.0946 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8031 -3.2619 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7621 -2.2164 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8502 -2.7013 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3514 -1.6936 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1753 0.9555 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2891 -0.4823 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9583 0.6166 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8193 -1.1681 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3525 -2.2622 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0732 -2.0808 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0006 -1.6154 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 23 1 0\n 4 2 1 0\n 4 5 1 1\n 6 4 1 0\n 7 6 1 0\n 7 8 1 0\n 8 23 1 0\n 9 8 1 0\n 9 20 1 0\n 10 9 1 0\n 11 10 1 0\n 11 12 1 0\n 12 18 1 0\n 12 13 2 0\n 13 14 1 0\n 14 16 1 0\n 14 15 2 0\n 17 16 1 0\n 18 19 1 6\n 18 17 1 0\n 20 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 24 1 6\n 23 22 1 0\n 1 25 1 0\n 1 26 1 0\n 1 27 1 0\n 5 28 1 0\n 6 29 1 0\n 6 30 1 0\n 7 31 1 0\n 7 32 1 0\n 8 33 1 1\n 9 34 1 6\n 10 35 1 0\n 10 36 1 0\n 11 37 1 0\n 11 38 1 0\n 13 39 1 0\n 16 40 1 0\n 16 41 1 0\n 17 42 1 0\n 17 43 1 0\n 19 44 1 0\n 19 45 1 0\n 19 46 1 0\n 20 47 1 6\n 21 48 1 0\n 21 49 1 0\n 22 50 1 0\n 22 51 1 0\n 24 52 1 0\n 24 53 1 0\n 24 54 1 0\nM END\n"
] |
CHEMBL1080884::en0_A7:S | CHEMBL1080884 | 0 | 3 | 188 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -4.4303 1.6301 2.1431 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2597 1.2698 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2264 2.4410 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0385 2.2337 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8976 1.1860 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1325 1.0353 -0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9500 0.0552 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6164 -0.2713 0.4417 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9946 0.7104 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0889 0.3917 -0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3366 -1.0094 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1664 -1.8993 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0724 -1.4752 0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0387 0.2461 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9949 0.1897 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2620 -0.7451 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5259 -1.4087 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1111 -0.9807 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1031 3.3000 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3577 2.9320 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3986 -0.9651 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9154 -0.1212 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9844 0.0596 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5250 1.7403 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1491 0.7988 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7971 1.0549 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1526 -1.2627 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7123 -0.9628 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9349 -1.9381 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3898 -2.9263 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0530 -1.4314 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0646 -0.5289 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8449 -2.4636 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3943 -0.9973 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5395 -1.9614 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7944 -0.8676 -2.1402 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 3 1 0\n 5 4 2 0\n 6 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 10 11 1 0\n 10 9 1 0\n 12 11 1 0\n 12 13 1 0\n 14 5 1 0\n 14 15 2 0\n 15 2 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 18 14 1 0\n 3 19 1 0\n 4 20 1 0\n 7 21 1 0\n 7 22 1 0\n 8 23 1 1\n 9 24 1 0\n 9 25 1 0\n 10 26 1 0\n 11 27 1 0\n 11 28 1 0\n 12 29 1 0\n 12 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 0\n 18 36 1 0\nM END\n",
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -4.1415 1.5396 2.2463 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1207 1.4039 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1957 2.5090 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0682 2.3186 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8665 1.0893 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0898 1.2994 -0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2926 -0.0539 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7514 0.2607 0.6220 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4922 1.3784 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8581 1.4827 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2307 0.1904 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8083 -1.0089 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3510 -1.0035 1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0142 0.1215 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1902 0.3047 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0643 -0.8370 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5890 -1.3507 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1853 -1.0663 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3864 3.4395 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2347 3.0573 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6188 -0.8666 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0459 0.1613 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8586 0.2875 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9317 2.2847 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8425 1.5554 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2294 2.2220 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3620 0.2692 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8874 0.3699 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5727 -1.1020 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2799 -1.9164 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9429 -1.5386 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1087 -0.3651 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6167 -2.5330 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2878 -1.0283 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5460 -1.9370 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5792 -0.8686 -2.0230 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 3 1 0\n 5 4 2 0\n 6 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 10 11 1 0\n 10 9 1 0\n 12 11 1 0\n 12 13 1 0\n 14 5 1 0\n 14 15 2 0\n 15 2 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 18 14 1 0\n 3 19 1 0\n 4 20 1 0\n 7 21 1 0\n 7 22 1 0\n 8 23 1 1\n 9 24 1 0\n 9 25 1 0\n 10 26 1 0\n 11 27 1 0\n 11 28 1 0\n 12 29 1 0\n 12 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 0\n 18 36 1 0\nM END\n",
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -4.1620 1.6132 2.1776 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1298 1.5758 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0949 2.4754 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0594 2.3234 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9678 1.2350 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0516 1.1338 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0317 0.1876 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0286 0.3609 0.4692 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0549 1.5231 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1149 0.9861 -0.9177 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7983 -0.1132 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6685 -1.2309 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6584 -0.5857 0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9855 0.2898 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1142 0.3736 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0718 -0.6173 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6518 -1.3098 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1404 -1.1161 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4438 3.3487 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2244 2.9842 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6051 -0.8783 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7170 -0.0194 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4157 0.9158 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7118 2.3654 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5802 1.8604 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9496 1.8605 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4989 -0.5857 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2936 0.2567 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2864 -1.7257 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1668 -2.0458 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9721 -1.5785 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1069 -0.4654 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8229 -2.4928 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2910 -0.9833 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5176 -1.7763 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7513 -0.9257 -2.0322 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 3 1 0\n 5 4 2 0\n 6 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 1 0\n 8 13 1 0\n 10 11 1 0\n 10 9 1 0\n 12 11 1 0\n 12 13 1 0\n 14 5 1 0\n 14 15 2 0\n 15 2 1 0\n 16 15 1 0\n 17 16 1 0\n 18 17 1 0\n 18 14 1 0\n 3 19 1 0\n 4 20 1 0\n 7 21 1 0\n 7 22 1 0\n 8 23 1 1\n 9 24 1 0\n 9 25 1 0\n 10 26 1 0\n 11 27 1 0\n 11 28 1 0\n 12 29 1 0\n 12 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 0\n 18 36 1 0\nM END\n"
] |
CHEMBL1051::en4_A12:R;A13:S;A16:R;A26:R;A29:S | CHEMBL1051 | 4 | 7 | 191 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.1464 0.5005 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1002 -0.6575 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6398 -1.7919 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4525 -0.6475 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1873 -0.9230 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5593 -1.2369 2.0344 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4292 -0.9338 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4805 0.2184 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0610 1.3828 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5353 1.3195 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4961 1.9270 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0659 1.7522 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3156 1.5033 -2.0225 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2703 1.1233 -1.6352 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8769 1.7264 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5767 1.5293 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1795 1.6289 -1.5531 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0006 0.7048 -2.5751 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6062 1.7961 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3918 0.4597 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7613 0.5582 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4812 0.0598 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9104 0.1971 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5962 0.7092 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7632 1.0946 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4150 1.1388 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1419 -0.3212 -1.1594 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9783 -0.5261 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1941 -0.8609 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6901 0.2849 -2.6746 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0810 0.2358 -3.2732 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8190 0.7464 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0671 -0.0677 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7286 1.2562 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5806 -0.1331 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6873 -1.7642 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1943 -2.5953 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5766 -2.0523 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9466 -1.6898 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4232 -1.2658 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5264 0.6570 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9371 0.3814 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3967 1.5252 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9644 2.3284 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9747 0.5512 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8251 2.5404 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9324 0.8496 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6114 2.4601 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3027 2.3062 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9420 1.3494 -2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4129 1.8449 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9460 3.0227 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6223 0.3743 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8042 2.1807 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0484 2.7265 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9904 -0.1750 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0405 2.6367 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3365 1.8750 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9214 -0.4230 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9268 0.4046 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1694 -0.1280 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6152 0.0327 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7750 0.7544 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9912 1.5180 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8859 1.3339 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8781 -0.9956 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8409 -0.1366 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8804 -1.2367 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1389 -1.8103 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3828 0.3182 -3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6550 0.0424 -2.3279 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 2 1 0\n 5 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 10 2 0\n 13 14 1 0\n 13 12 1 0\n 14 27 1 0\n 14 15 1 0\n 15 16 1 0\n 17 19 1 0\n 17 16 1 0\n 18 17 1 0\n 19 20 1 0\n 20 21 1 0\n 21 26 2 0\n 22 23 2 0\n 22 21 1 0\n 23 24 1 0\n 24 25 2 0\n 26 25 1 0\n 27 28 1 0\n 29 27 1 0\n 30 13 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.2950 0.5570 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0686 -0.6407 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6469 -1.7808 2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5215 -0.6495 0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0698 -1.0429 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4656 -1.3321 1.7688 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5590 -0.9953 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4762 0.3477 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1677 1.4255 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7301 1.2220 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5816 1.8055 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2400 1.7007 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2541 1.1508 -0.7544 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0496 0.8828 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6372 1.8468 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9623 1.4394 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1853 1.3006 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9520 -0.0688 -0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4271 1.1218 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7647 0.1247 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2753 0.0998 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1184 -0.5887 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5074 -0.6956 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7896 -0.0978 3.2047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9274 0.6118 4.2898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6666 0.5523 3.7727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7443 -0.7355 0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3841 -0.6252 1.8574 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3618 -1.3230 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5647 -0.2051 -1.3448 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9310 -0.2161 -1.7855 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9161 0.8683 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1829 -0.1205 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0817 1.3582 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4450 -0.1367 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6445 -1.8768 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9943 -2.5688 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6286 -2.0229 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0705 -1.8318 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4446 -1.3223 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5498 0.5610 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7427 0.2446 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7848 1.6429 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0103 2.3259 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6317 0.5813 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6927 2.6479 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3748 0.9960 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0588 2.7211 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1724 2.0300 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8059 0.7106 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8986 1.8569 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8322 2.7569 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0851 0.3510 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3103 2.0240 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9654 2.1447 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7413 -0.6483 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5137 2.0618 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2708 1.2436 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5610 -0.9779 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1347 0.1104 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8902 -1.0614 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1745 -0.9944 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9500 0.0431 3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2597 1.0063 5.0500 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7849 1.0283 4.3975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6286 -1.3278 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0851 -0.1173 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2370 -1.4463 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1214 -2.3125 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1335 -0.3415 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6091 -0.0443 -1.2908 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 2 1 0\n 5 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 10 2 0\n 13 14 1 0\n 13 12 1 0\n 14 27 1 0\n 14 15 1 0\n 15 16 1 0\n 17 19 1 0\n 17 16 1 0\n 18 17 1 0\n 19 20 1 0\n 20 21 1 0\n 21 26 2 0\n 22 23 2 0\n 22 21 1 0\n 23 24 1 0\n 24 25 2 0\n 26 25 1 0\n 27 28 1 0\n 29 27 1 0\n 30 13 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.2671 0.5335 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2975 -0.5062 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7117 -1.8200 2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4619 -0.6518 0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2029 -1.0036 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4929 -1.1855 1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5568 -1.0524 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3481 0.3278 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7910 1.2262 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2421 1.2877 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4293 1.8929 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9068 1.6754 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0767 1.6088 -1.9415 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2936 1.3413 -1.6408 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0977 2.0220 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5256 1.7746 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2286 2.1837 -1.9684 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9969 1.2586 -2.9202 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6762 2.4355 -1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5883 1.1271 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9083 1.4059 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6623 1.2581 -2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1960 1.5326 -2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8644 1.8186 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1214 2.0299 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4309 1.7327 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1249 -0.5181 -1.5347 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1695 -0.6175 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0484 -0.7158 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6446 0.3264 -2.8439 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0015 0.2414 -2.9607 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7457 0.8891 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1359 -0.1142 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9644 1.4443 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6330 -0.0747 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6762 -1.8443 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8991 -2.6124 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7474 -1.9221 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8557 -1.7654 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5083 -1.3967 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4860 0.6249 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9340 0.2148 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3123 1.4979 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9278 2.3266 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9004 0.4056 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8348 2.6715 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8043 0.8198 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4602 2.6099 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5484 2.5461 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8035 1.4745 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7374 1.5920 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8780 2.9106 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6430 0.5548 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9920 2.2455 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7200 3.1137 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0600 0.3920 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9295 3.0129 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3029 2.6992 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2193 0.3046 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1099 0.8789 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2876 1.0046 -3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4689 1.4044 -3.4294 H 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7880 2.0476 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4122 2.2797 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1632 1.8061 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1213 -0.7708 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0878 -0.2774 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7257 -1.2087 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1571 -1.6098 -2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3586 0.4751 -3.8457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5030 0.1539 -2.2529 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 2 1 0\n 5 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 10 2 0\n 13 14 1 0\n 13 12 1 0\n 14 27 1 0\n 14 15 1 0\n 15 16 1 0\n 17 19 1 0\n 17 16 1 0\n 18 17 1 0\n 19 20 1 0\n 20 21 1 0\n 21 26 2 0\n 22 23 2 0\n 22 21 1 0\n 23 24 1 0\n 24 25 2 0\n 26 25 1 0\n 27 28 1 0\n 29 27 1 0\n 30 13 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.3619 0.5017 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1965 -0.4270 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7324 -1.8198 2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4084 -0.7295 0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1536 -1.0950 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5684 -1.1842 1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4318 -0.9830 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5150 0.3401 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0111 1.3927 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5036 1.1933 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4172 1.5932 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9804 1.3625 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1067 1.0313 -1.2029 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0645 0.2232 -0.7721 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8836 0.9788 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1650 0.1006 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1530 0.0613 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9762 -1.0546 -1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6418 -0.2192 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5501 -1.5376 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9986 -1.9750 1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9237 -2.6391 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1554 -2.8927 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4649 -2.5632 2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5267 -1.9810 3.3251 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2194 -1.5721 2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8727 -1.0302 -0.5102 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4125 -1.3877 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3646 -1.2457 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6405 -0.1140 -2.2575 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9568 0.3174 -2.5974 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7754 0.8296 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0984 0.0472 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9033 1.2088 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4488 -0.2253 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6499 -1.7989 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0610 -2.7394 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7129 -1.8860 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9977 -1.7826 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5587 -1.2199 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4475 0.5939 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8437 0.4064 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4838 1.6560 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0118 2.3889 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2456 0.3569 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5706 2.4478 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0929 0.3998 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6057 2.2047 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1518 1.9729 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8932 0.5103 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4225 1.0282 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2951 1.8560 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7992 -0.8946 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6057 0.6490 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3713 0.9564 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4502 -1.7155 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9091 0.5559 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3856 -0.2298 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1154 -2.4909 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9331 -1.5608 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5803 -2.8340 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7876 -3.5100 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6075 -2.8300 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9524 -1.7321 4.3627 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7196 -1.1077 3.4695 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5653 -1.8390 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1881 -1.1738 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3079 -1.4814 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3168 -2.1919 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1340 -0.0626 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5681 0.2090 -1.7619 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 2 1 0\n 5 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 10 2 0\n 13 14 1 0\n 13 12 1 0\n 14 27 1 0\n 14 15 1 0\n 15 16 1 0\n 17 19 1 0\n 17 16 1 0\n 18 17 1 0\n 19 20 1 0\n 20 21 1 0\n 21 26 2 0\n 22 23 2 0\n 22 21 1 0\n 23 24 1 0\n 24 25 2 0\n 26 25 1 0\n 27 28 1 0\n 29 27 1 0\n 30 13 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.2751 0.4292 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2675 -0.4779 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8660 -1.8639 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4885 -0.6829 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1414 -0.9509 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5573 -1.1841 1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4710 -1.0920 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5194 0.2949 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8402 1.4324 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6596 1.0949 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4176 1.6418 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1218 1.3076 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0820 1.1715 -1.3461 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4530 0.8337 -1.0928 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7821 1.2059 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4612 0.8370 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3545 1.1008 -0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2879 0.0823 -1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8228 1.4902 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2482 0.1032 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7256 0.3006 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7263 -0.0621 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1167 0.2705 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4675 0.7750 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3426 1.1296 2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1044 0.7517 2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1801 -0.6894 -0.8086 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7717 -1.1669 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1420 -1.1914 -1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3094 0.1683 -2.3965 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7615 0.2525 -3.0051 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8601 0.7920 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0842 -0.1967 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9636 1.4645 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5037 0.1119 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7395 -1.8146 3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0765 -2.6821 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7343 -1.8952 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9268 -1.7816 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4807 -1.1809 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6183 0.7143 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8869 0.2695 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6416 1.4397 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7480 2.5242 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4166 0.4596 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6204 2.3269 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9545 0.2623 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6502 2.1705 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1127 2.3122 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0405 0.9065 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3015 1.2075 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0382 2.4608 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3348 -0.1966 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7969 1.3588 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0585 2.0662 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4420 -0.9048 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8925 2.3030 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5352 1.6901 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2076 -0.7985 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7898 -0.1045 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5203 -0.3101 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9557 0.1786 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4195 0.8680 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6385 1.3738 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2514 0.9802 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0513 -1.5645 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5470 -0.8506 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9322 -1.5579 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3454 -2.0034 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1245 0.3232 -3.3221 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3621 0.0467 -2.1073 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 2 1 0\n 5 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 10 2 0\n 13 14 1 0\n 13 12 1 0\n 14 27 1 0\n 14 15 1 0\n 15 16 1 0\n 17 19 1 0\n 17 16 1 0\n 18 17 1 0\n 19 20 1 0\n 20 21 1 0\n 21 26 2 0\n 22 23 2 0\n 22 21 1 0\n 23 24 1 0\n 24 25 2 0\n 26 25 1 0\n 27 28 1 0\n 29 27 1 0\n 30 13 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.4595 0.4662 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3404 -0.4039 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6698 -1.7677 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4095 -0.7272 0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1347 -0.7358 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5785 -1.1883 1.7983 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3959 -1.0327 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5520 0.2704 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9848 1.5187 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6373 1.0999 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4447 1.5493 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9809 1.2642 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1569 0.4363 -1.4648 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1825 -0.0785 -1.1924 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9890 0.9738 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3945 0.5347 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2623 0.3067 -1.0817 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2648 -1.0501 -1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9312 0.5849 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3507 -0.4605 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8012 -0.1904 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7178 -0.9525 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0304 -0.7471 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5393 0.1484 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6053 0.9577 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2962 0.8255 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9700 -1.2612 -0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7829 -1.1364 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3736 -1.8406 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6471 -0.7767 -2.0831 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1582 -0.6359 -2.4675 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8735 0.8326 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1270 0.0192 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7818 1.3865 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7749 0.0095 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7838 -1.9108 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1073 -2.5656 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8622 -1.9843 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0795 -1.9035 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5505 -1.4572 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5756 0.5031 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9449 0.3144 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4847 1.6402 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8675 2.4136 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2526 0.7582 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6542 2.0688 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0958 0.4873 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5651 1.9859 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3954 1.3124 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8683 0.0210 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4161 1.0959 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1479 1.7978 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1292 -0.4480 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7509 1.0842 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0384 0.9500 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0587 -1.6683 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7902 1.5755 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3622 0.3372 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1879 -1.5261 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8330 -0.1550 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1896 -1.7071 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7060 -1.4647 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5524 0.2291 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9840 1.7388 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3886 1.4242 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8292 -2.1038 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4355 -0.8166 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2474 -2.0654 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3692 -2.8302 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4364 -0.9818 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8047 -0.6213 -1.6030 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 2 1 0\n 5 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 10 2 0\n 13 14 1 0\n 13 12 1 0\n 14 27 1 0\n 14 15 1 0\n 15 16 1 0\n 17 19 1 0\n 17 16 1 0\n 18 17 1 0\n 19 20 1 0\n 20 21 1 0\n 21 26 2 0\n 22 23 2 0\n 22 21 1 0\n 23 24 1 0\n 24 25 2 0\n 26 25 1 0\n 27 28 1 0\n 29 27 1 0\n 30 13 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 9.4636 0.6667 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2102 -0.4289 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7169 -1.8471 2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3831 -0.7642 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9465 -1.0237 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6518 -1.1916 1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3851 -0.9811 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6714 0.3730 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6827 1.3503 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2251 1.1972 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2760 1.4672 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9562 1.0961 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1664 0.7526 -2.1219 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3397 0.1119 -1.8683 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0608 0.8930 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4089 0.2175 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5203 -0.0630 -1.8778 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8933 -1.0749 -2.6031 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8893 -0.1709 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0396 -1.4902 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3104 -1.6137 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1055 -2.3594 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5821 -2.5381 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2367 -2.2545 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4099 -1.4011 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0818 -1.2114 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9511 -1.4178 -1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8804 -1.3345 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4031 -1.8101 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7939 -0.4294 -2.9857 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1565 -0.4566 -3.2540 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8632 0.7361 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0273 -0.0740 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9012 1.2486 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6137 -0.1406 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7019 -1.8262 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0640 -2.5701 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6916 -1.9055 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9397 -1.7125 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4761 -1.3923 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6015 0.6960 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1045 0.2989 -2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0991 1.5937 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8752 2.3883 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1055 0.4023 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5184 2.3424 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8350 0.2372 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4298 1.9032 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1742 1.6108 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9000 0.0767 -2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5133 1.1495 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3299 1.8840 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2419 -0.9045 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0014 0.8320 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5536 1.0046 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6433 -1.8764 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0839 0.7282 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3975 -0.3928 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6743 -2.1918 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3455 -1.3756 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7433 -2.8280 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0102 -3.2486 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0\n -11.3081 -2.2629 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8050 -1.0052 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4163 -0.7416 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6196 -1.9330 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6906 -1.0660 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1817 -1.9871 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3735 -2.6501 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2801 -0.4193 -4.1399 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7131 -0.3815 -2.1752 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 2 1 0\n 5 6 2 0\n 7 5 1 0\n 8 7 1 0\n 8 9 1 0\n 9 10 1 0\n 11 12 1 0\n 11 10 2 0\n 13 14 1 0\n 13 12 1 0\n 14 27 1 0\n 14 15 1 0\n 15 16 1 0\n 17 19 1 0\n 17 16 1 0\n 18 17 1 0\n 19 20 1 0\n 20 21 1 0\n 21 26 2 0\n 22 23 2 0\n 22 21 1 0\n 23 24 1 0\n 24 25 2 0\n 26 25 1 0\n 27 28 1 0\n 29 27 1 0\n 30 13 1 0\n 30 29 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 6\n 31 71 1 0\nM END\n"
] |
CHEMBL1079593::en1_A20:S | CHEMBL1079593 | 1 | 4 | 198 | [
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -3.1209 3.8406 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0075 3.0961 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7917 3.9079 -0.4642 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2362 2.9088 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5722 2.9393 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1043 1.6642 0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4029 0.7065 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0873 -0.7030 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6758 -1.9111 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4183 -2.7625 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5923 -2.2183 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8634 -2.7585 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9847 -1.9713 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7230 -0.5590 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9846 -0.0157 0.7527 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3562 0.0086 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5982 -0.8861 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1934 0.5798 -0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2758 1.6711 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7920 1.8433 -0.8480 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6720 0.9026 -1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0131 -0.2325 -2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0414 -1.3219 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2721 -1.9910 -1.1069 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3690 -1.1929 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7649 -1.7200 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9526 -3.0286 1.3090 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8288 -1.0954 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6913 0.3380 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3957 0.9203 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1708 0.2180 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5246 4.7737 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0537 3.7878 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2551 -2.0614 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9633 -3.9950 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9350 -2.3588 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6283 1.1257 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7190 1.3806 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0575 0.4634 -3.3279 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1589 -0.3759 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1381 -0.7676 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6789 -1.8107 -2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2454 -1.6419 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9708 0.6999 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3969 1.9785 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 20 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 7 8 1 0\n 7 6 2 0\n 8 17 1 0\n 9 8 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 13 2 0\n 14 15 1 0\n 16 14 1 0\n 17 11 1 0\n 17 16 2 0\n 18 7 1 0\n 19 18 2 0\n 19 4 1 0\n 20 19 1 0\n 21 20 1 0\n 21 31 1 0\n 22 21 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 1 0\n 25 31 2 0\n 25 26 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 30 29 2 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 6\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n",
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -2.9648 3.6342 -1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8135 3.3541 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6827 3.8943 -0.5054 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3160 2.8479 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5750 2.8050 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1767 1.7132 0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3504 0.5214 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0483 -0.5012 0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4785 -1.8046 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4549 -2.7670 0.2125 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6630 -2.1263 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8943 -2.7211 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8877 -1.8848 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5597 -0.6600 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7197 0.2694 1.7313 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4339 0.0587 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3569 -0.8172 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1798 0.5583 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3513 1.7512 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5658 1.9189 -0.8276 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8898 0.8690 -1.1615 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4320 0.2407 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1576 -0.9552 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0233 -1.9924 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0363 -1.4385 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9717 -2.3373 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9924 -3.5874 0.2371 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8520 -2.1375 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6156 -0.6719 2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6991 0.2003 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9426 -0.1794 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7335 4.9597 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0594 3.8170 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5809 -2.0479 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9936 -3.7669 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7050 -2.3642 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1771 1.3164 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5628 1.3981 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5032 0.9511 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3035 -0.0159 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3904 -0.5658 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1814 -1.2709 -3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8766 -2.7701 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7935 -0.4077 3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5677 1.2333 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 20 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 7 8 1 0\n 7 6 2 0\n 8 17 1 0\n 9 8 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 13 2 0\n 14 15 1 0\n 16 14 1 0\n 17 11 1 0\n 17 16 2 0\n 18 7 1 0\n 19 18 2 0\n 19 4 1 0\n 20 19 1 0\n 21 20 1 0\n 21 31 1 0\n 22 21 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 1 0\n 25 31 2 0\n 25 26 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 30 29 2 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 6\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n",
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -2.8690 3.8556 -1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9941 3.4646 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6924 4.0059 -0.5449 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1560 2.8471 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5134 3.1295 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1839 1.6472 0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5254 0.6870 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1447 -0.6335 0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8029 -1.8006 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4278 -2.7602 0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6640 -2.3062 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9757 -2.9710 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7740 -1.8101 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6808 -0.5213 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3693 0.2483 2.0240 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3661 0.0979 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3815 -0.8953 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1705 0.3760 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4825 1.7258 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7292 1.9523 -0.8668 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7966 0.9392 -1.2039 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1022 -0.0934 -2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1315 -1.2130 -2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1571 -1.9471 -1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3398 -1.1345 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6547 -1.9840 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0232 -2.9654 1.2172 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7359 -1.1296 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6173 0.1885 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3672 1.0196 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1365 0.2762 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5346 4.9032 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0853 3.7748 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6614 -1.9566 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9807 -3.8643 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5804 -2.1738 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1600 1.1007 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4882 1.4583 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2289 0.4195 -3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1656 -0.4115 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0184 -1.0038 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7474 -1.8736 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0728 -1.8216 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7654 0.7556 3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0750 1.9681 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 20 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 7 8 1 0\n 7 6 2 0\n 8 17 1 0\n 9 8 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 13 2 0\n 14 15 1 0\n 16 14 1 0\n 17 11 1 0\n 17 16 2 0\n 18 7 1 0\n 19 18 2 0\n 19 4 1 0\n 20 19 1 0\n 21 20 1 0\n 21 31 1 0\n 22 21 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 1 0\n 25 31 2 0\n 25 26 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 30 29 2 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 6\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n",
"\n RDKit 3D\n\n 45 50 0 0 0 0 0 0 0 0999 V2000\n -2.7480 3.8715 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0492 3.2977 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6627 3.8601 -0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2579 2.9918 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6096 2.9211 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0584 1.6833 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4086 0.4886 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3042 -0.6091 0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4426 -1.9560 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3218 -2.8236 0.6677 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6526 -2.2727 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8082 -2.7611 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9156 -2.0194 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8854 -0.5823 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8667 0.2366 0.3503 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4118 0.0251 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5386 -0.8928 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1850 0.4081 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4461 1.7514 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8049 1.8698 -0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6260 0.9387 -1.1696 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2227 0.1349 -2.4098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0560 -1.0399 -2.5967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1133 -2.0272 -1.5067 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8932 -1.4784 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0982 -2.2878 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2413 -3.7219 0.5866 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0729 -1.9855 2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1043 -0.4500 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9982 0.3111 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8705 -0.0377 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6222 4.9867 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0029 3.7976 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5381 -1.9605 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0738 -3.8300 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0789 -2.1851 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4444 1.1819 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6839 1.5051 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3364 0.8921 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3682 -0.1258 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3454 -0.8385 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9556 -1.5808 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1251 -2.5504 2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0057 -0.0091 3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7308 1.5072 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 20 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 5 6 1 0\n 7 8 1 0\n 7 6 2 0\n 8 17 1 0\n 9 8 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 2 0\n 12 13 1 0\n 14 13 2 0\n 14 15 1 0\n 16 14 1 0\n 17 11 1 0\n 17 16 2 0\n 18 7 1 0\n 19 18 2 0\n 19 4 1 0\n 20 19 1 0\n 21 20 1 0\n 21 31 1 0\n 22 21 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 1 0\n 25 31 2 0\n 25 26 1 0\n 26 28 2 0\n 27 26 1 0\n 28 29 1 0\n 30 29 2 0\n 31 30 1 0\n 3 32 1 0\n 5 33 1 0\n 9 34 1 0\n 12 35 1 0\n 13 36 1 0\n 16 37 1 0\n 21 38 1 6\n 22 39 1 0\n 22 40 1 0\n 23 41 1 0\n 23 42 1 0\n 28 43 1 0\n 29 44 1 0\n 30 45 1 0\nM END\n"
] |
CHEMBL1076263::en0_A19:R;A20:S;A23:R;A25:S | CHEMBL1076263 | 0 | 2 | 202 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.4022 2.5014 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1272 0.7678 -1.2029 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6968 0.8458 -2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6371 0.8428 -0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5518 -0.1835 -0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1483 -0.4394 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6459 -0.9587 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3385 -1.3206 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5775 -0.8064 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9473 -0.1216 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2228 -0.0017 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7174 0.5325 -2.0139 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9608 1.9003 -2.1606 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7158 -0.2393 -3.1727 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3441 0.0013 -1.2447 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8840 -0.4906 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1895 -0.7710 0.3756 C 0 0 0 0 0 3 0 0 0 0 0 0\n -0.6854 -1.8901 0.6114 C 0 0 0 0 0 3 0 0 0 0 0 0\n 0.3550 -2.9546 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2256 -2.4396 0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4339 -3.3816 -0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.7203 -4.0961 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7128 -2.8604 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8665 -1.7142 -0.8971 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7043 -2.4238 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1720 -1.1079 0.4910 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5835 0.2380 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4670 1.2577 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9211 1.4747 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3307 1.1816 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7676 1.2970 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7245 1.4681 4.3891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1813 1.6953 5.7970 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6397 1.7732 4.3398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0526 1.6308 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2708 0.4655 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6973 1.5871 0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9323 -0.9574 0.7127 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5380 2.5134 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1927 3.4106 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5122 2.7243 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1963 -0.7634 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3942 -1.3421 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9305 -1.8113 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3908 0.4176 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4317 -3.1457 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2278 -2.6657 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7091 -4.2829 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0980 -4.9567 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1284 -4.2763 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4191 -2.9917 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5463 -2.5048 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4781 -0.9172 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0407 -2.9063 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9663 -1.8115 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9391 -1.0813 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1402 2.1187 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4085 0.9074 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9344 0.8021 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8223 1.0833 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7402 2.1314 4.9452 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9944 1.9384 2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6814 -1.4293 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 2 0\n 2 1 1 0\n 2 5 1 0\n 3 2 2 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 9 38 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 11 6 1 0\n 12 13 2 0\n 12 15 1 0\n 12 10 1 0\n 14 12 2 0\n 15 16 2 0\n 16 38 1 0\n 17 16 1 0\n 17 36 1 0\n 17 18 1 0\n 18 20 1 0\n 18 19 1 0\n 21 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 24 26 1 0\n 25 24 1 0\n 25 21 1 0\n 26 20 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 35 1 0\n 30 31 1 0\n 31 32 2 0\n 32 33 1 0\n 34 32 1 0\n 35 34 2 0\n 36 27 1 0\n 36 37 2 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 6\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 6\n 25 54 1 0\n 25 55 1 0\n 26 56 1 1\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM RAD 2 17 2 18 2\nM END\n",
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.5813 2.3950 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1987 0.9456 -1.2764 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8439 0.8437 -2.6863 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6093 0.8115 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5356 -0.1824 -0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0113 -0.3096 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4512 -1.2359 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1313 -1.2399 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2651 -0.5882 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8264 0.1522 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2267 0.3019 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8227 1.0119 -2.1910 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1330 2.3732 -1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9613 0.4950 -3.3155 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0266 0.7572 -1.4662 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1623 0.0249 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4513 -0.1939 -0.2188 C 0 0 0 0 0 3 0 0 0 0 0 0\n -0.8572 -1.4938 -0.0618 C 0 0 0 0 0 3 0 0 0 0 0 0\n -0.0087 -2.4392 0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3771 -1.8587 -0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7239 -2.7029 -1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2190 -3.1308 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0224 -1.9030 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9788 -0.9547 -1.4346 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9555 -1.5923 -2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4142 -0.7839 -0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5693 0.8208 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4731 1.9317 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6765 2.0815 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0706 1.5224 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3413 1.8378 3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1844 2.3848 4.2762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4314 2.4795 5.4923 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9105 2.8386 3.7048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8103 2.7140 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3586 0.9879 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8034 2.0295 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9368 -0.5870 0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6080 2.4385 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3195 3.3031 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5268 2.8302 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1370 -0.8214 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1578 -1.7387 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7875 -1.9326 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6239 0.8407 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1091 -2.6784 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6816 -2.2177 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8657 -3.4696 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2248 -3.9480 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3603 -3.6277 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6590 -2.1454 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6146 -1.8283 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3057 0.0566 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1215 -2.0075 -3.1776 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9636 -1.0606 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7750 -0.4401 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8693 2.9117 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5868 1.7337 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5731 1.1393 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1965 1.5038 3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2358 3.2018 4.3188 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8795 2.8793 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5722 -1.2052 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 4 2 0\n 2 1 1 0\n 2 5 1 0\n 3 2 2 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 9 38 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 11 6 1 0\n 12 13 2 0\n 12 15 1 0\n 12 10 1 0\n 14 12 2 0\n 15 16 2 0\n 16 38 1 0\n 17 16 1 0\n 17 36 1 0\n 17 18 1 0\n 18 20 1 0\n 18 19 1 0\n 21 22 1 0\n 21 20 1 0\n 23 22 1 0\n 24 23 1 0\n 24 26 1 0\n 25 24 1 0\n 25 21 1 0\n 26 20 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 2 0\n 29 35 1 0\n 30 31 1 0\n 31 32 2 0\n 32 33 1 0\n 34 32 1 0\n 35 34 2 0\n 36 27 1 0\n 36 37 2 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 6\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 6\n 25 54 1 0\n 25 55 1 0\n 26 56 1 1\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM RAD 2 17 2 18 2\nM END\n"
] |
CHEMBL1082508::en0_A5:R | CHEMBL1082508 | 0 | 2 | 204 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -6.1532 2.0876 1.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8920 1.2077 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1719 1.6594 2.4143 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4816 0.4427 0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1350 -0.0671 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1524 0.6781 0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1729 0.8777 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6136 -0.6445 -2.2589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0209 -0.7364 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2067 -0.3620 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3268 -0.8546 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6426 -0.5477 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2540 -1.1352 2.0348 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9336 -1.5316 3.5106 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8824 -2.2832 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0344 0.3360 1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5138 0.9421 3.4586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1791 2.2509 3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8206 2.6864 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3126 1.8869 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9011 2.4192 -0.2756 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8043 0.6687 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8342 0.0130 2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4554 0.4914 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7542 0.2483 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6721 1.8445 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2031 3.0452 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1344 0.2840 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8845 -0.3010 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2898 -1.0425 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2617 1.8638 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0961 0.7840 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5364 1.5630 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9139 -0.6226 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1544 -1.4667 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1901 -1.6292 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5867 0.1060 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9094 -1.5121 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9918 0.7153 4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3637 2.7971 4.1876 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1887 3.6568 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4728 0.3699 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9427 0.3162 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2143 1.0047 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 2 1 0\n 5 4 1 0\n 6 25 1 0\n 6 5 1 0\n 7 6 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 1 0\n 12 23 2 0\n 13 14 2 0\n 15 13 2 0\n 16 13 1 0\n 16 17 2 0\n 18 17 1 0\n 19 18 2 0\n 20 22 2 0\n 20 19 1 0\n 21 20 1 0\n 22 16 1 0\n 24 23 1 0\n 25 24 2 0\n 1 26 1 0\n 1 27 1 0\n 4 28 1 0\n 5 29 1 0\n 5 30 1 0\n 6 31 1 1\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 0\n 9 37 1 0\n 11 38 1 0\n 17 39 1 0\n 18 40 1 0\n 19 41 1 0\n 22 42 1 0\n 23 43 1 0\n 24 44 1 0\nM END\n",
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -5.8320 2.0171 1.1012 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8162 1.3059 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9371 1.9109 2.1986 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6273 0.3460 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4798 -0.3954 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2875 0.4756 -0.2266 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7397 0.5399 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6992 -0.7962 -2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2404 -1.1861 -2.7759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3745 -1.1602 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7414 -1.7625 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3401 -1.5437 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8821 -2.3220 0.2967 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0041 -2.9996 1.5423 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2549 -3.1205 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2328 -0.8793 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8952 -0.6863 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6008 0.4832 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7443 1.2640 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3420 0.7812 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4416 1.6789 -1.7684 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3075 -0.1401 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9054 -0.8157 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2152 -0.2057 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9811 -0.0991 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7012 1.8843 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9504 3.0675 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2641 -0.1874 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8498 -0.4473 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5903 -1.2840 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3005 1.4014 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9918 0.8497 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2729 1.2114 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9295 -0.6673 -3.4443 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2148 -1.5697 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0050 -2.0904 -3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6773 -0.4135 -3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1132 -2.1892 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5429 -1.1781 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0400 0.7447 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4322 2.2968 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8775 -0.5376 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5846 -0.8116 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8520 0.5131 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 4 2 1 0\n 5 4 1 0\n 6 25 1 0\n 6 5 1 0\n 7 6 1 0\n 8 9 1 0\n 8 7 1 0\n 9 10 1 0\n 10 11 2 0\n 10 25 1 0\n 11 12 1 0\n 12 13 1 0\n 12 23 2 0\n 13 14 2 0\n 15 13 2 0\n 16 13 1 0\n 16 17 2 0\n 18 17 1 0\n 19 18 2 0\n 20 22 2 0\n 20 19 1 0\n 21 20 1 0\n 22 16 1 0\n 24 23 1 0\n 25 24 2 0\n 1 26 1 0\n 1 27 1 0\n 4 28 1 0\n 5 29 1 0\n 5 30 1 0\n 6 31 1 1\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 0\n 9 37 1 0\n 11 38 1 0\n 17 39 1 0\n 18 40 1 0\n 19 41 1 0\n 22 42 1 0\n 23 43 1 0\n 24 44 1 0\nM END\n"
] |
CHEMBL1051::en1_A12:S;A13:S;A16:S;A26:R;A29:S | CHEMBL1051 | 1 | 9 | 206 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.6504 -0.2791 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8789 -0.3418 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8573 -1.1649 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7042 -0.3498 0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0634 0.7944 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4228 1.8151 0.8937 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6199 0.4602 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0925 1.3224 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9054 0.9945 2.8584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7578 1.1881 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7814 2.1125 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2449 2.3093 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0857 1.3066 -0.6384 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3641 1.4371 -1.5078 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2771 0.1046 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3066 0.3693 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0865 -0.8394 0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5559 -1.9267 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2617 -0.5160 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4271 0.5379 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9097 0.3214 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8711 -0.6834 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4555 -0.9340 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0726 -0.2633 3.3274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9720 0.6261 3.3510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4699 1.0333 2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6241 1.5087 -2.7831 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2243 0.2143 -3.5545 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7415 2.2310 -2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1397 1.5514 -1.2602 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8505 0.4534 -1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1005 -1.1526 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5210 0.6516 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5842 -0.6943 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3758 0.7693 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8607 -1.0808 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7692 -2.1727 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7979 -1.0533 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9026 0.2928 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7800 -0.5020 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8071 1.6570 3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0284 2.4788 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7661 0.0748 3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4219 1.7347 3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4666 0.3176 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8095 2.7730 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2189 2.1280 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1751 3.1169 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1980 0.1278 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0196 2.3940 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0404 0.4543 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8743 -0.5952 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5598 0.1117 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5760 1.3286 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6983 -0.6381 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4870 -2.4150 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1041 -1.4891 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0275 -0.3370 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6521 1.4668 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2101 0.6521 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4271 -1.0175 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3674 -1.5246 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5811 -0.5209 4.3518 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3388 1.1887 4.2783 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7217 1.6256 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1612 1.8539 -3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0875 -0.4033 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4458 2.0441 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4744 3.2247 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8493 2.1919 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1586 -0.0897 -0.8658 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.8053 -0.2967 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9739 -0.2039 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8768 -1.3161 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6549 -0.2977 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0517 0.6224 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4776 1.8142 0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5511 0.3800 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0813 1.4641 2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7357 1.1713 2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6617 0.8986 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6807 1.8383 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1960 1.6585 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0002 0.5461 -0.6943 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9170 0.6509 -1.6806 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1583 -0.5473 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9761 -0.2060 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0871 -1.2591 -0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3567 -2.5028 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2262 -1.3194 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0545 0.1492 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7529 0.1227 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8616 -0.5924 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4051 -0.5852 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9888 0.3110 2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5527 0.9704 2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2033 1.0180 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1151 0.4652 -3.0312 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2680 -0.9231 -3.2520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1818 1.2950 -2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5654 0.8889 -1.3656 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1231 -0.3244 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0060 -1.0376 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6063 0.5199 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8180 -0.6242 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4385 0.7954 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0177 -1.0214 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6077 -2.1241 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0948 -0.9226 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9522 0.1553 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8143 -0.5562 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8658 1.5013 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9512 2.3888 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9191 0.0890 3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5123 1.8653 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8424 0.0845 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8349 2.6353 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3459 1.6795 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2494 2.7092 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0136 -0.3368 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5797 1.5373 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7154 -0.4780 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7924 -1.4665 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3433 -0.1967 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5660 0.5623 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7152 -1.1772 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4433 -2.8867 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8735 -2.0053 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8164 -1.0378 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4405 0.8701 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8799 0.0583 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0859 -1.3634 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2749 -1.1043 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4428 0.2191 3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2661 1.7497 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3895 1.7245 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8923 0.8962 -3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1222 -1.3556 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9283 1.0251 -3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8728 2.3666 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1031 1.4465 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2127 -0.7980 -0.4986 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.8854 -0.2275 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9758 0.0316 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8449 -1.2843 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6873 -0.3754 0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0717 0.7204 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4249 1.9769 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6787 0.2028 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0082 1.5874 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7096 1.1721 2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5449 0.8422 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7917 1.7237 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2267 1.3868 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2394 0.1866 -1.2806 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6995 0.1474 -2.3374 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4929 -1.4084 -2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3989 -1.2813 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2303 -2.3637 -0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4523 -3.5003 -0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6201 -2.6442 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4938 -1.5556 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2911 -1.8202 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0836 -2.7210 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6734 -3.0495 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5692 -2.0474 2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6958 -0.9000 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1381 -0.9036 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0873 -0.0000 -3.5114 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7111 -1.2274 -3.8579 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0203 1.1519 -3.3401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6295 0.8760 -1.8655 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4908 -0.2077 -1.7989 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2269 -0.8337 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6331 0.7398 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7920 -0.7815 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4717 0.6771 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9703 -1.0777 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6369 -2.2001 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9208 -0.9001 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0386 -0.0862 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8408 -0.4761 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5826 1.7867 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9323 2.4220 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8103 0.2236 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1145 1.8644 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9547 -0.1408 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5141 2.6016 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2127 0.9791 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3632 2.4232 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4503 -0.5137 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5843 0.7549 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1413 -1.3600 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7501 -2.0942 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7116 -1.2074 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0698 -0.2838 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8121 -2.4107 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1535 -3.8569 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7414 -3.7163 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7266 -2.4582 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0764 -0.6454 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2957 -1.8423 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4022 -3.4087 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5272 -3.7295 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0638 -2.1428 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4300 -0.2455 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3526 -0.0636 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6495 0.2472 -4.4081 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8585 -1.6723 -3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7832 1.0091 -4.1022 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7013 2.2462 -3.5267 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0910 1.5929 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7214 -0.3608 -0.9954 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.9288 -0.4530 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9591 -0.1074 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8921 -1.2200 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5565 -0.2830 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9734 0.7422 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6835 1.8601 0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7889 0.2796 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2032 1.3393 2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8364 0.9304 2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7770 1.0304 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9579 1.7962 1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1816 1.8764 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0530 0.8723 -0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0830 1.1868 -1.5827 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4947 0.0339 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2389 0.6161 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4628 -0.2415 0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0848 -1.6472 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5378 -0.0966 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1129 1.5044 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8756 1.5364 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1730 1.0877 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9205 1.1887 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1357 1.7411 2.8456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0366 2.5952 2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3055 2.4743 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2528 0.9476 -2.6764 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2708 -0.5790 -3.1126 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1626 1.3278 -2.6389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1506 0.8373 -1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7999 -0.4040 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9762 -1.1227 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6137 0.9050 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8266 -0.5501 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4615 0.8685 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8468 -1.1172 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6011 -2.1242 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9994 -0.9721 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9127 0.3096 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7624 -0.6518 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9608 1.3871 3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1823 2.3047 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9745 0.0714 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4611 1.6645 3.8551 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7791 0.1521 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9023 2.9152 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0425 2.1443 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1353 2.9944 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3071 -0.0709 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5569 2.0489 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0615 0.1258 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0161 -0.9297 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6907 0.5117 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5413 1.7123 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9581 0.0144 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1005 -1.9182 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2674 -0.7208 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9508 0.0450 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4028 2.3592 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9324 1.5325 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7389 0.5082 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7391 0.7411 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8715 2.0613 3.6270 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3984 3.1751 3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3175 2.6707 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9029 1.2031 -3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0328 -1.1041 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7988 0.8709 -3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1135 2.4921 -2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2185 1.3425 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8626 -0.9407 0.0194 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.8515 -0.4225 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9891 -0.0356 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6923 -1.1930 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5651 -0.3262 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1575 0.7963 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5519 1.8169 0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6290 0.3201 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1435 1.3358 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7923 1.0552 2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5703 0.8630 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9010 1.9754 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2538 1.9165 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0529 0.4323 -0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1571 0.4917 -1.6319 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2227 -0.4698 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9226 -0.6031 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7521 -1.6883 0.0194 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1984 -2.8811 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1356 -1.5563 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0977 -0.4124 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5200 -0.2883 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5980 -1.2845 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7611 -1.4567 2.6711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2187 -0.8082 3.7169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2557 0.1833 3.4574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8737 0.2953 2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5009 0.3146 -2.9938 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0426 -0.8940 -3.1753 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8620 1.1597 -2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4012 0.7050 -1.4772 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1501 -0.4014 -1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1072 -1.1505 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4119 0.5281 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8199 -0.5685 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2832 0.8988 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9737 -1.2186 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7381 -2.1544 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7667 -0.9903 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9132 0.1762 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8276 -0.5154 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8137 1.6500 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0787 2.3546 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7485 0.1822 3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6058 1.8276 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8155 -0.0986 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8271 2.5421 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0585 1.6368 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0667 2.7300 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0395 -0.4430 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7362 1.3939 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9555 -0.3960 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6311 -1.6681 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0399 -0.7735 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4727 0.3677 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1931 -1.5078 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9569 -3.3409 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6816 -2.3938 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8968 -1.2062 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2881 0.6665 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8215 -0.1790 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1880 -1.6721 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8429 -2.1304 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6907 -0.8351 4.7451 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7736 0.6274 4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9184 0.9367 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9666 0.7091 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1256 -1.4668 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6003 0.9117 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6676 2.2799 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7981 1.4889 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3241 -0.5611 -0.4919 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.8132 -0.2892 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8766 -0.2326 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0263 -1.0499 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7127 -0.4341 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9325 0.4853 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1616 1.5909 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5567 -0.1896 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8341 0.8535 2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6635 0.1745 2.9075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6792 -0.1384 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4905 0.6381 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4526 0.4351 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0125 -0.7002 -0.5223 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2549 -1.0452 -1.3776 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9181 -2.3560 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4451 -2.3143 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8482 -3.8546 0.8741 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7325 -4.6582 0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8663 -4.5827 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4868 -3.7567 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8383 -3.8105 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2825 -4.9976 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7128 -5.2445 3.7628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3363 -3.9732 4.4609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9917 -2.7168 4.0186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3771 -2.4937 2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8090 -1.0454 -2.9541 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1600 -2.2883 -3.1995 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2076 0.2200 -2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8758 -0.0591 -1.6149 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1040 -0.8714 -1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1062 -1.0631 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6368 0.6147 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7912 -0.6093 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1501 0.8829 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0983 -0.9945 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9315 -2.1715 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1027 -0.6346 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8146 -0.3593 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9309 -1.0228 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6569 1.1313 3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6238 1.7049 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9656 -0.6713 3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3192 0.8863 3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9016 -0.8752 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3432 1.4927 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4526 -0.0134 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4795 1.5773 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3629 -1.5435 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0956 -0.4278 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6363 -2.7307 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1645 -3.1002 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7289 -1.9575 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4155 -1.9473 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1444 -3.6194 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3031 -4.6812 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 -5.5273 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8379 -4.3400 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2938 -2.7765 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2058 -4.4374 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3520 -5.9513 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9984 -6.0397 4.2339 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6369 -4.0781 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8645 -1.9167 4.5645 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1554 -1.7416 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6948 -1.0787 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3969 -2.5423 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9127 0.2111 -3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2499 1.1235 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5566 0.8081 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4635 -1.2243 -0.8835 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.8097 -0.0867 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1138 -0.1723 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0200 -1.4298 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6170 -0.3436 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0662 0.6882 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3189 1.8136 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7574 0.3856 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3138 1.5985 2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0347 1.0617 3.1499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9916 0.6482 2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0100 1.6853 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1398 1.4404 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1747 0.1776 0.4273 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3662 -0.0729 -0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2769 -1.0360 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8261 -0.8956 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7053 -1.8696 1.7926 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8472 -3.2369 1.7358 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0152 -2.3851 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1893 -1.2805 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6585 -1.1585 2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6632 -1.9288 2.6763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2394 -1.7633 3.8910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7575 -0.7906 4.6768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8197 0.0763 4.2120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3830 -0.0907 3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9617 -0.1772 -2.0663 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4855 -1.2662 -2.3252 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1959 0.8221 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0609 0.6239 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7497 -0.5857 -0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9248 -0.9778 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4368 0.5779 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8344 -0.7036 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5202 0.9529 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9123 -0.9994 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6006 -2.1962 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8927 -0.9048 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0484 0.1602 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0701 -0.5648 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0395 1.8439 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9367 2.2382 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3792 0.0221 3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9262 1.7976 3.8474 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7905 -0.0507 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8832 2.5111 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4024 1.2317 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3171 2.3801 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0490 -0.6545 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1385 0.8414 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2060 -1.1816 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6755 -2.1325 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9352 -0.8401 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4304 -0.1523 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2556 -1.9558 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8048 -3.2814 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5302 -3.1923 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5473 -2.4523 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7344 -0.3761 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9329 -1.6778 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0278 -2.8026 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9856 -2.5019 4.4224 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3215 -0.7545 5.6321 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4660 0.9668 5.0263 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4674 0.7983 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7870 0.2084 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1290 -1.8049 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9952 0.6431 -2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0483 1.8311 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6613 1.4817 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1282 -0.7223 -0.0030 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.7820 -0.1974 -1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0018 -0.0024 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9036 -1.1559 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6667 -0.2434 0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0786 0.7330 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2975 1.8805 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7394 0.4268 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2579 1.3199 2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9105 0.9147 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8457 0.9049 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8451 2.0001 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2584 2.0902 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1068 1.0659 -0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2242 0.9908 -1.2999 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2663 -0.2340 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5805 -0.3196 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3457 -1.6056 0.5594 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6858 -2.7747 -0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8685 -1.5620 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7004 -0.4921 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9228 -0.9619 2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8362 -1.9534 2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0765 -2.2917 3.7815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2990 -1.7150 4.7447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2826 -0.9187 4.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2150 -0.2192 3.2017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7184 1.1091 -2.8542 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3117 -0.1107 -3.2807 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4127 2.0220 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1279 1.4641 -1.3648 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9892 0.7152 -1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9895 -0.9234 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5948 0.6864 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7806 -0.7420 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3858 0.8563 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9867 -1.0874 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5883 -2.0719 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8754 -0.9898 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8721 0.2643 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8723 -0.6216 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0117 1.2885 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1748 2.2753 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0333 -0.0182 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5224 1.7187 3.6783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7944 0.1153 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8988 2.5991 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2078 1.8301 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0463 2.9526 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1848 0.2588 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9852 1.8696 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0831 -0.0443 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5884 -1.0660 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6858 -0.6979 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8991 0.4156 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5537 -1.8850 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2917 -3.4199 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4139 -2.7690 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8245 -1.2583 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1588 0.3583 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6881 -0.5331 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3396 -2.4202 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6923 -3.0327 4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3962 -2.0342 5.7853 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7086 -0.1458 5.2351 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5822 0.4228 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8220 1.4308 -3.3758 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0006 -0.7739 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0162 1.8887 -3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0613 3.0765 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6232 2.2757 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3960 0.1545 -0.9538 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.8787 -0.2972 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0244 -0.1990 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9466 -1.2223 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7339 -0.3939 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9520 0.7125 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3652 1.8407 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6251 0.3971 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1484 1.4342 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6886 1.0712 2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7661 0.6837 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8301 1.7125 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2651 1.7484 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2402 0.3450 -0.3649 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3142 0.5061 -1.5654 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3424 -0.3416 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2441 -0.0407 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4088 -0.9500 0.5814 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9824 -2.3499 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8347 -0.7663 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2749 0.5688 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7975 0.5873 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0396 0.0160 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3189 0.0295 2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7930 0.8975 3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5581 1.3976 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1480 1.3383 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5702 0.1907 -2.9405 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4232 -1.4194 -3.0281 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6104 0.7093 -2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2186 0.3574 -1.3374 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8612 -0.6799 -1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0946 -0.9373 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4142 0.5940 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6604 -0.6616 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3359 0.8178 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9010 -1.1935 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6527 -2.2631 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0082 -1.0866 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9474 0.1913 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8051 -0.5520 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8027 1.6608 3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9592 2.3946 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7533 0.1635 3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5629 1.7929 3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9492 0.0649 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7437 2.5684 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2086 1.7015 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0213 2.7997 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1485 -0.2638 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8272 1.4364 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2070 -0.5997 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9560 -1.6508 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4974 0.0142 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6295 0.9486 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7449 -0.7488 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6409 -2.7597 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4251 -1.5001 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2826 -0.7715 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4395 1.3563 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1752 0.4355 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7084 -0.5777 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3650 -0.4872 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0697 0.9463 4.7015 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9795 1.9846 4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3207 1.8937 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2913 0.1545 -3.8171 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2323 -1.7438 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3172 0.3118 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7834 1.8316 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9198 1.2986 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2289 -0.9222 -0.3674 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 4 1 0\n 4 5 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 12 1 0\n 14 15 1 0\n 14 13 1 0\n 15 16 1 0\n 16 17 1 0\n 18 17 1 0\n 19 20 1 0\n 19 17 1 0\n 20 21 1 0\n 21 22 2 0\n 21 26 1 0\n 22 23 1 0\n 23 24 2 0\n 25 24 1 0\n 26 25 2 0\n 27 29 1 0\n 27 14 1 0\n 28 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 1\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 6\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n"
] |
CHEMBL1082508::en1_A5:S | CHEMBL1082508 | 1 | 2 | 215 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -5.7067 1.5284 1.9380 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2156 1.0899 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8967 1.2143 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7118 1.1253 0.6667 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0720 0.7240 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7199 -0.8447 -0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7014 -1.2816 -2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2287 -2.9603 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6660 -3.4648 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8342 -2.3218 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3173 -2.6732 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1267 -1.6375 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7677 -2.0784 1.7569 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7766 -3.4650 2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0414 -1.4616 3.0288 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5918 -1.5180 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1102 -2.5194 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8145 -1.9334 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4461 -0.7419 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9587 0.0714 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6035 1.3397 -0.5687 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3954 -0.4473 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7465 -0.4863 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5878 -0.0875 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3349 -1.0657 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8630 1.8673 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5427 1.5737 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0553 1.4653 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2106 1.3796 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9406 0.7465 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4828 -1.1993 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9825 -0.9233 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7334 -1.4271 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1841 -3.5402 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2879 -2.9813 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7111 -3.4315 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1149 -4.3420 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5291 -3.7721 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5316 -3.3401 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9783 -2.6039 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9035 -0.2950 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1882 0.5004 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2799 0.4200 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9982 0.9287 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 2 1 0\n 5 6 1 0\n 5 4 1 0\n 6 25 1 0\n 7 8 1 0\n 7 6 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 2 0\n 16 13 1 0\n 17 16 2 0\n 18 17 1 0\n 19 18 2 0\n 19 20 1 0\n 20 22 2 0\n 21 20 1 0\n 22 16 1 0\n 23 12 2 0\n 24 23 1 0\n 25 10 1 0\n 25 24 2 0\n 1 26 1 0\n 1 27 1 0\n 4 28 1 0\n 5 29 1 0\n 5 30 1 0\n 6 31 1 1\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 0\n 9 37 1 0\n 11 38 1 0\n 17 39 1 0\n 18 40 1 0\n 19 41 1 0\n 22 42 1 0\n 23 43 1 0\n 24 44 1 0\nM END\n",
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -5.4871 1.5047 1.7768 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2041 1.3889 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8426 1.0417 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7601 1.5047 0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0902 1.0815 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4690 -0.2865 -0.7527 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1279 -0.8491 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3415 -2.1614 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0636 -2.7914 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5259 -1.5736 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6597 -1.6707 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1028 -0.6139 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5399 -0.7846 2.5639 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9576 -2.2081 2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3284 -0.1658 3.8639 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6052 0.2550 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2831 -0.3156 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1425 0.5678 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3579 1.9634 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5296 2.5228 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7724 3.5301 1.3728 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8187 1.5284 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3128 0.6564 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8656 0.7185 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1776 -0.4572 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8995 1.7839 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5643 1.5794 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1813 1.7635 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3101 1.9472 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8975 0.9835 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1157 -1.1498 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4765 -0.1322 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9588 -0.9336 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9156 -2.8050 -2.8525 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2655 -1.8983 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2323 -3.1285 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1281 -3.6133 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2197 -2.5448 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2351 -1.2957 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5878 0.1602 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9047 2.5032 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2659 1.8213 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7379 1.3871 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3636 1.5628 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 2 2 0\n 4 2 1 0\n 5 6 1 0\n 5 4 1 0\n 6 25 1 0\n 7 8 1 0\n 7 6 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 1 0\n 13 14 2 0\n 13 15 2 0\n 16 13 1 0\n 17 16 2 0\n 18 17 1 0\n 19 18 2 0\n 19 20 1 0\n 20 22 2 0\n 21 20 1 0\n 22 16 1 0\n 23 12 2 0\n 24 23 1 0\n 25 10 1 0\n 25 24 2 0\n 1 26 1 0\n 1 27 1 0\n 4 28 1 0\n 5 29 1 0\n 5 30 1 0\n 6 31 1 1\n 7 32 1 0\n 7 33 1 0\n 8 34 1 0\n 8 35 1 0\n 9 36 1 0\n 9 37 1 0\n 11 38 1 0\n 17 39 1 0\n 18 40 1 0\n 19 41 1 0\n 22 42 1 0\n 23 43 1 0\n 24 44 1 0\nM END\n"
] |
CHEMBL1051::en3_A12:S;A13:R;A16:S;A26:R;A29:S | CHEMBL1051 | 3 | 8 | 217 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.9910 0.2594 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1907 0.3593 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0069 -0.6539 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0276 0.9830 0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5133 2.1534 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9583 2.7196 1.6512 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0706 2.4956 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9861 2.1961 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1418 0.8975 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6722 -0.1318 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3929 -0.7100 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0158 -1.7960 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0636 -1.4355 -1.2329 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5445 -1.5179 -0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8753 -1.1739 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6049 -1.4027 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8662 -0.6878 2.1168 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2335 -0.7331 3.1985 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2998 -1.0566 2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2104 -0.2129 3.2929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2748 1.2279 2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3447 2.1252 3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5272 3.4665 2.7266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6705 3.7867 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4628 2.7877 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3328 1.6351 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0791 -0.7046 -1.9288 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3914 -1.7149 -3.1972 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9363 0.2576 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1710 0.0125 -1.5332 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3124 0.2761 -2.5551 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2084 -0.2028 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6844 -0.5756 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0777 1.0811 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7730 1.2370 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0997 -0.3210 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2331 -1.0954 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7048 -1.4938 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0667 3.4820 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9156 1.7180 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1419 3.1870 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0939 2.5334 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9696 0.8162 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1317 0.9842 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1966 -0.6001 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6194 -0.4447 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9414 -2.2207 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4390 -2.7233 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2716 -2.3500 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9374 -2.5384 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2464 -1.2969 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9857 0.1672 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1800 -1.3252 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3297 -2.4508 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0302 0.4999 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9316 -0.4540 3.8637 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1160 -0.9921 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4434 -2.1457 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9965 -0.6573 3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5258 -0.1288 4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6662 2.0995 3.8622 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9068 4.4066 3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8733 4.7849 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0390 3.0560 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1040 0.7294 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8705 -0.2590 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5383 -2.5751 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6628 0.0222 -3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4606 1.1711 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2024 0.6590 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1471 0.2936 -1.8289 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 8.1396 0.3159 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1591 0.3761 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0140 -0.6428 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0966 0.9810 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3958 2.0335 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8646 2.6244 1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2004 2.4341 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9818 2.3254 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1925 1.0010 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0489 -0.2712 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9134 -1.0367 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8290 -2.1457 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2057 -2.0089 -1.2529 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2862 -2.0857 -1.3816 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1717 -1.4485 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5473 -1.9337 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5890 -1.1504 0.7451 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1428 -1.3877 2.1335 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9029 -1.8697 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9602 -0.7438 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1189 0.6126 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3422 1.6242 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4632 2.7511 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1183 2.8819 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9679 1.8935 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9212 0.6115 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6280 -1.7371 -2.6462 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6556 -2.8076 -3.6388 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4747 -0.7160 -3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2956 -0.6472 -1.7831 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6674 -0.3064 -2.0640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3055 -0.0810 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8002 -0.6285 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4308 1.1832 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6373 1.2334 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0569 -0.4337 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0331 -1.0688 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7568 -1.4644 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1905 3.3400 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9370 1.6615 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1121 3.2457 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0286 2.2120 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0120 1.1335 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2157 0.9683 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9367 -0.5447 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0246 -0.6069 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8757 -2.4665 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3802 -2.7903 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7067 -2.7845 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4838 -3.3079 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6376 -1.7383 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2558 -0.4168 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1839 -2.0245 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5725 -3.1351 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3675 -0.1675 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8881 -0.9615 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1954 -1.9126 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0354 -2.6834 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9686 -1.3811 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5643 -0.7051 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7644 1.5350 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8312 3.7944 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3146 4.0016 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5727 1.9182 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3432 -0.2683 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5958 -1.1765 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8053 -3.5517 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9703 -0.9621 -3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0378 0.2417 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9333 0.1280 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2622 0.0247 -1.4918 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 8.3071 0.2583 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3390 0.5554 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0302 -0.7829 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9753 0.9763 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5400 2.1431 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8188 2.8521 1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9927 2.3353 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0463 2.1945 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9985 0.8014 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8661 -0.1838 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6453 -0.7830 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4235 -1.8774 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5703 -1.7401 -1.5602 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8009 -2.0284 -1.4786 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5343 -1.3112 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9581 -1.8812 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8147 -1.0897 0.7364 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5397 -0.9487 1.9498 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3268 -1.6098 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3253 -0.7363 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5406 0.5206 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7403 1.5502 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1731 2.8625 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0193 2.8334 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6153 1.7928 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6595 0.7120 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3528 -1.1478 -2.7438 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3984 -1.9969 -3.8527 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2916 -0.0425 -3.0402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6634 -0.3238 -1.9599 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9511 0.1360 -2.5186 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0901 -0.1735 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7107 -0.4866 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2856 1.1111 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8062 1.4163 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1051 -0.2856 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0749 -1.1676 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7262 -1.4898 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1784 3.4409 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8974 1.6181 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1513 3.0405 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3536 2.3319 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9045 0.8960 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1138 1.0386 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6718 -0.4106 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8537 -0.6194 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4943 -2.3710 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8383 -2.8438 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0549 -2.3235 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1906 -3.0256 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9152 -1.7840 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7631 -0.1918 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4646 -1.8680 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9526 -2.9248 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9341 -0.1582 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1535 -0.7758 2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8783 -1.7688 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4477 -2.5933 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2376 -1.2325 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7927 -0.4780 2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0302 1.7951 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5427 3.7296 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2434 3.6179 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5398 1.7983 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2732 -0.4738 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4310 -0.8033 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7675 -3.0335 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0999 -0.1766 -4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7419 0.9991 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5348 0.5616 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6139 0.4351 -1.6131 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 8.2067 0.2892 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3399 0.4870 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1624 -0.6826 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9326 0.7943 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5279 2.0841 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0634 2.8043 1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3231 2.4907 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0365 2.8580 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1698 1.5997 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8053 0.2879 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5304 -0.3262 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2683 -1.7063 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1179 -1.4148 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0956 -1.5425 -0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0316 -1.0120 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2093 -1.6033 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1498 -0.7588 1.9273 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6502 -0.9208 3.2817 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4532 -1.4176 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3326 -0.5913 3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7009 0.5678 2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1146 1.6757 2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2639 3.0563 2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2973 3.2086 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8941 1.9399 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5614 0.7739 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7947 -1.2060 -1.8216 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8164 -2.2093 -2.6171 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8411 -0.0560 -2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3231 -0.0674 -1.1258 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4854 0.4895 -1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2097 -0.1714 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6753 -0.8013 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2723 1.2251 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7088 1.5075 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0320 -0.3390 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9242 -1.1947 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8243 -1.2777 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1189 3.3638 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0122 1.5032 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3728 3.7555 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1180 2.8550 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1520 1.4355 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3751 1.8535 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5493 -0.2987 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7962 0.2942 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0753 -2.0240 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6628 -2.2079 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6844 -2.1125 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3896 -2.7612 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3038 -1.3634 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9995 0.0111 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8964 -1.6030 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1408 -2.6866 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1692 0.1369 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2123 -0.6701 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9777 -1.6865 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4057 -2.5096 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3144 -1.2443 3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9581 -0.4348 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2358 1.8841 3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7566 4.0539 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5918 4.1184 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6605 2.0211 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0952 -0.0228 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8555 -0.6637 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9867 -3.0637 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3235 -0.1932 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2996 1.0025 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1423 0.6921 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1716 0.6527 -0.9507 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 8.0684 0.3464 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3401 0.4683 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9615 -0.6952 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9337 1.1423 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4742 2.0928 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9469 2.7792 1.4903 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0727 2.4562 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0543 2.4672 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0902 0.9187 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8967 -0.2993 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6951 -0.9698 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5517 -1.8175 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6212 -1.5880 -1.4921 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8623 -1.8763 -1.5320 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5244 -1.2848 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0294 -1.7658 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6974 -1.0160 1.1756 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2436 -1.6244 2.2619 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3553 -1.4076 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9619 -0.6116 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0122 0.7459 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2115 1.4303 2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1638 2.9038 2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1056 3.6771 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9823 2.7680 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9874 1.2275 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4442 -1.0743 -2.6690 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5755 -2.0723 -3.6555 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2895 -0.0006 -3.1754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7158 -0.1425 -1.9479 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9099 0.1412 -2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0943 -0.0142 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8199 -0.5988 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3861 1.1332 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6670 1.3136 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2299 -0.3066 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1567 -1.0314 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7565 -1.4855 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1856 3.3447 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0013 1.5991 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2931 3.1095 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8656 2.4149 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9588 0.7904 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2103 1.0666 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5992 -0.5802 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0244 -0.6355 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4762 -2.3350 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0415 -2.8030 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0863 -2.4223 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2265 -3.0404 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0433 -1.9053 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4798 -0.3325 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4293 -1.3359 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3572 -2.7064 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5220 -0.1176 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9347 -1.4756 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8255 -0.9522 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3891 -2.4305 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0593 -1.1098 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4020 -1.0676 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5618 1.1460 3.4474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5831 3.6509 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0404 4.4347 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5286 3.1172 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5186 0.6363 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3909 -0.5886 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5982 -3.0198 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0690 -0.3240 -4.1128 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9156 0.8474 -2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5052 0.4210 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7498 0.2874 -1.7964 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 1\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 8.1197 0.1881 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3580 0.5389 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2331 -0.7259 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0636 0.9476 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4674 2.1255 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9563 2.7724 1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1124 2.3374 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0250 2.2726 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9210 0.9471 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9609 -0.2466 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6482 -0.8609 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5582 -1.9999 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4594 -1.7650 -1.3694 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1990 -2.0231 -1.2963 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4222 -1.8171 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0458 -2.3991 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6338 -1.7682 1.7248 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7529 -1.5945 2.7508 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9658 -2.5034 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6624 -1.9307 3.1417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3501 -0.6757 2.8273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8004 0.5083 3.1073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5298 1.7234 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6869 1.6154 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1016 0.4991 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4982 -0.8256 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8568 -1.3221 -2.3606 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8686 -2.4264 -3.3470 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8145 -0.2811 -2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1716 -0.2504 -1.8306 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4226 0.2818 -2.6672 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2494 -0.1572 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7016 -0.7046 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3127 1.2895 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6961 1.4820 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1519 -0.3715 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1153 -1.1822 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8625 -1.3367 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0469 3.3903 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9731 1.8029 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2338 3.2443 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0436 2.4215 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0545 0.7101 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9907 1.1325 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7372 -0.5222 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8385 -0.5758 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3721 -2.3220 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0517 -2.8254 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8974 -2.3137 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1187 -3.2505 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8978 -1.9228 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7910 -0.5696 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6263 -2.2583 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8325 -3.4664 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9733 -0.7477 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4379 -1.7228 3.6367 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6802 -2.7308 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6174 -3.4924 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4497 -2.6713 3.5893 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1038 -1.7557 3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0084 0.7113 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2276 2.8034 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0237 2.5174 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9675 0.2667 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8895 -1.8225 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7787 -1.2300 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8763 -3.3031 -2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5489 -0.3883 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5575 0.6024 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1718 0.4203 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1364 0.4737 -1.8618 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 8.2344 0.3128 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1771 0.4840 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9698 -0.6765 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1454 0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2952 2.1043 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9043 2.8291 1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1555 2.4106 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1850 2.2266 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1155 1.1401 1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0597 -0.1635 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2019 -1.0213 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1839 -2.3990 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1339 -2.2680 -0.9493 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3376 -2.8981 -0.8279 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0243 -2.1872 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2483 -2.8492 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1870 -2.3478 1.4460 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8061 -2.2360 2.8683 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6533 -3.0664 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7208 -2.3899 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0726 -1.0744 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6954 0.0626 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0158 1.3200 1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0003 1.3008 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5518 0.1172 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2126 -0.9826 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8700 -2.2150 -2.1627 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7323 -3.3573 -3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0771 -1.1771 -2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0662 -0.8274 -1.6148 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4373 -0.3773 -2.1262 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1824 -0.0431 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7308 -0.5115 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3832 1.1729 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9449 1.3468 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1603 -0.3029 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0858 -0.9381 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8348 -1.4469 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1373 3.4564 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9365 1.5592 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8530 3.2249 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1559 2.2474 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0566 1.3234 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2313 1.0812 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9934 -0.5328 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0708 -0.7211 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1503 -2.6256 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7438 -3.0006 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9869 -3.1599 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3005 -3.7893 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5206 -2.4190 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2040 -1.0761 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9682 -3.1885 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1371 -3.9985 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4805 -1.3487 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6473 -2.1173 3.4837 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1312 -3.2132 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2991 -3.9132 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4544 -3.1320 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1050 -2.3951 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7193 -0.1090 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8021 2.2248 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2828 2.2948 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2855 0.0525 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5454 -2.0178 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7814 -1.9539 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6957 -4.2513 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6172 -1.4078 -3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5015 -0.1492 -2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8345 -0.1355 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7916 -0.0583 -1.5790 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 6\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.9644 0.3007 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2169 0.6940 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1034 -0.6630 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9232 1.0013 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4379 2.0891 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0039 2.7399 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1202 2.2772 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0967 2.3036 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1048 0.9959 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7536 -0.2628 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7452 -0.8198 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4966 -1.9488 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6613 -1.6962 -1.4611 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0595 -1.5136 -1.4648 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3713 -0.6432 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8036 -1.1700 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6092 -0.0839 1.2154 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9392 -0.3478 2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1514 -0.5492 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5916 0.4172 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7241 1.8446 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8535 2.8133 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8903 4.1629 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7082 4.5332 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7915 3.4211 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6209 2.2329 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3519 -0.9049 -2.8386 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8626 -1.9074 -3.6442 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0982 -0.1170 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8966 -0.2636 -2.1634 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1638 -0.1787 -2.7251 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0253 -0.0431 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6578 -0.5153 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3306 1.1987 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8747 1.3584 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1134 -0.4629 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0996 -1.1980 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9329 -1.2685 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0714 3.3812 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7533 1.6303 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0754 3.0323 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9722 2.4653 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7736 0.9523 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1878 1.0265 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6506 -0.5921 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8078 -0.4984 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4790 -2.2794 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8509 -2.7966 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9023 -2.5627 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4046 -2.4034 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8349 -1.1179 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3550 0.2105 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3288 -1.1297 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9134 -2.0031 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3910 0.8487 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5752 0.1720 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5944 -0.5389 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1652 -1.5290 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7721 0.2618 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2373 0.6919 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1122 2.6872 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0468 5.1533 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6238 5.2911 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4779 3.5401 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4404 1.3726 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1680 -0.2983 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7953 -2.7696 -3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1986 -0.4840 -4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6410 1.0613 -3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0463 0.4520 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9199 -0.0585 -2.0029 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 5 1 0\n 7 8 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 2 0\n 12 11 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 19 1 0\n 17 18 1 0\n 19 20 1 0\n 21 22 2 0\n 21 20 1 0\n 23 22 1 0\n 24 23 2 0\n 25 24 1 0\n 25 26 2 0\n 26 21 1 0\n 27 14 1 0\n 28 27 1 0\n 29 27 1 0\n 29 30 1 0\n 30 13 1 0\n 31 30 1 0\n 1 32 1 0\n 1 33 1 0\n 1 34 1 0\n 2 35 1 0\n 3 36 1 0\n 3 37 1 0\n 3 38 1 0\n 7 39 1 0\n 7 40 1 0\n 8 41 1 0\n 8 42 1 0\n 9 43 1 0\n 9 44 1 0\n 10 45 1 0\n 11 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 6\n 14 50 1 1\n 15 51 1 0\n 15 52 1 0\n 16 53 1 0\n 16 54 1 0\n 17 55 1 6\n 18 56 1 0\n 19 57 1 0\n 19 58 1 0\n 20 59 1 0\n 20 60 1 0\n 22 61 1 0\n 23 62 1 0\n 24 63 1 0\n 25 64 1 0\n 26 65 1 0\n 27 66 1 1\n 28 67 1 0\n 29 68 1 0\n 29 69 1 0\n 30 70 1 1\n 31 71 1 0\nM END\n"
] |
CHEMBL108111::en1_A10:S | CHEMBL108111 | 1 | 5 | 225 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.4812 -2.0515 1.4175 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6391 -1.9000 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1494 -1.5807 -0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0955 -1.3290 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5730 -0.1954 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3262 0.0885 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5092 -0.4391 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0707 -0.2447 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4023 -0.2158 2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3479 0.3818 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0124 0.5481 -0.0318 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4390 1.6457 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2153 2.9109 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6510 3.1498 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1409 4.1022 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7516 5.2561 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1793 6.3198 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2795 5.0967 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5142 3.8626 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6038 -0.9179 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0385 -1.8529 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1655 -1.0764 -0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7218 -2.3363 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9904 -2.1621 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9917 -1.4060 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6469 -2.2720 -0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8187 -1.8069 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5842 -3.0041 -2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0774 -4.0314 -2.3873 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7724 -2.7526 -2.3765 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1256 -0.3849 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0124 -0.0016 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9857 -1.6410 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4808 -2.0729 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8598 -2.1095 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0929 -1.7922 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3568 -1.2560 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4171 0.2227 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9744 1.0672 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9819 0.6062 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3355 1.0263 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1598 1.3584 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4724 1.7480 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1698 2.2561 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4516 4.4203 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6490 7.0365 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2313 5.8447 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3702 3.5423 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9314 -2.9868 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5839 -2.6777 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9783 -1.4999 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3813 -3.0651 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5261 -0.8348 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5999 -1.1326 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4377 -1.4307 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2871 -3.4064 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7210 -1.0181 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8015 0.3157 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3941 0.5561 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3860 0.8156 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3372 -2.1101 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6652 -2.7854 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 35 1 0\n 2 4 1 0\n 2 1 2 0\n 3 2 1 0\n 4 34 2 0\n 5 6 2 0\n 5 4 1 0\n 6 7 1 0\n 7 8 1 0\n 7 33 2 0\n 8 9 2 0\n 10 8 1 0\n 11 10 1 0\n 11 20 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 18 19 2 0\n 18 16 1 0\n 19 13 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 25 24 1 0\n 26 25 1 0\n 27 26 1 0\n 28 27 1 0\n 29 28 2 0\n 30 28 1 0\n 31 32 1 0\n 31 25 1 0\n 32 22 1 0\n 34 33 1 0\n 3 36 1 0\n 3 37 1 0\n 5 38 1 0\n 6 39 1 0\n 10 40 1 0\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 14 44 1 0\n 15 45 1 0\n 17 46 1 0\n 18 47 1 0\n 19 48 1 0\n 23 49 1 0\n 23 50 1 0\n 24 51 1 0\n 24 52 1 0\n 25 53 1 0\n 27 54 1 0\n 27 55 1 0\n 30 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 33 61 1 0\n 34 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.3277 -1.9723 1.3481 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4265 -1.6223 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0611 -1.5383 -0.7125 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1403 -1.3166 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6932 -0.0995 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4268 0.3027 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5340 -0.6651 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9589 -0.1140 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7004 -0.2179 2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5420 0.6052 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0382 0.8667 0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4129 1.7461 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4203 3.0017 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7292 2.8891 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3962 3.9276 2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2115 5.2209 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8689 6.2485 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0204 5.0372 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1297 4.0770 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7546 -0.3980 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0464 -1.4811 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9824 -0.5639 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6718 -1.9580 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9215 -2.0090 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8858 -0.9654 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6736 -1.7643 -0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9893 -0.9404 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7390 -2.0245 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4639 -2.7482 -2.7263 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8878 -1.4400 -2.1185 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2387 0.2648 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8893 0.6045 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9911 -1.6791 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3704 -2.1302 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8204 -1.8949 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0597 -1.7783 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5703 -1.2678 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4407 0.5098 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1050 1.2546 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0305 0.9435 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2393 1.3791 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4182 1.0768 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5192 2.1362 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7668 2.0967 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3081 4.1178 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8778 7.0913 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8817 6.1040 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7550 4.1491 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0232 -2.6824 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8438 -2.0329 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5888 -1.6721 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2519 -3.0078 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5433 -0.2562 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6348 -0.0768 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4551 -0.7347 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6876 -2.0883 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9755 -0.1403 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8330 1.1598 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0890 0.9308 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4225 1.4210 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3019 -2.2948 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5505 -3.1002 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 35 1 0\n 2 4 1 0\n 2 1 2 0\n 3 2 1 0\n 4 34 2 0\n 5 6 2 0\n 5 4 1 0\n 6 7 1 0\n 7 8 1 0\n 7 33 2 0\n 8 9 2 0\n 10 8 1 0\n 11 10 1 0\n 11 20 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 18 19 2 0\n 18 16 1 0\n 19 13 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 25 24 1 0\n 26 25 1 0\n 27 26 1 0\n 28 27 1 0\n 29 28 2 0\n 30 28 1 0\n 31 32 1 0\n 31 25 1 0\n 32 22 1 0\n 34 33 1 0\n 3 36 1 0\n 3 37 1 0\n 5 38 1 0\n 6 39 1 0\n 10 40 1 0\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 14 44 1 0\n 15 45 1 0\n 17 46 1 0\n 18 47 1 0\n 19 48 1 0\n 23 49 1 0\n 23 50 1 0\n 24 51 1 0\n 24 52 1 0\n 25 53 1 0\n 27 54 1 0\n 27 55 1 0\n 30 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 33 61 1 0\n 34 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.2427 -1.9507 1.3813 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4074 -1.6917 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1498 -1.6352 -0.8976 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1892 -1.3399 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7494 -0.2109 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2724 0.2044 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4398 -0.4936 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9218 -0.1695 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3707 -0.0531 2.2426 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5534 0.2125 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0688 0.5357 -0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4049 1.6111 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1097 2.8886 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1883 3.4347 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6321 4.7467 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8809 5.4431 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3868 6.6770 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3054 4.7897 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8076 3.6135 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6736 -0.9704 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0146 -1.9069 0.3164 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0830 -0.8428 0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7023 -2.3506 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9996 -2.0362 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0733 -1.4108 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6267 -2.3187 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7833 -1.8292 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3924 -3.1107 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0403 -4.1932 -2.4859 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9186 -2.7858 -2.5535 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1954 -0.3585 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0298 0.1897 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9511 -1.5888 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1802 -2.1533 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6867 -2.0424 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2147 -1.8105 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4439 -1.2527 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3085 0.4226 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9341 1.1380 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9141 0.3225 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3224 0.9489 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0906 1.5525 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5475 1.5739 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9836 2.9484 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6565 5.0357 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8893 7.0243 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9794 5.3079 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5559 3.2417 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9145 -2.8873 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8349 -2.8292 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9111 -1.4924 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3033 -3.0634 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7162 -0.7564 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3901 -1.2244 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4955 -1.4906 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4259 -3.5006 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8086 -1.0868 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8228 0.4184 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3641 0.5515 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5169 0.8411 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3073 -2.1823 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6566 -2.7374 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 35 1 0\n 2 4 1 0\n 2 1 2 0\n 3 2 1 0\n 4 34 2 0\n 5 6 2 0\n 5 4 1 0\n 6 7 1 0\n 7 8 1 0\n 7 33 2 0\n 8 9 2 0\n 10 8 1 0\n 11 10 1 0\n 11 20 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 18 19 2 0\n 18 16 1 0\n 19 13 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 25 24 1 0\n 26 25 1 0\n 27 26 1 0\n 28 27 1 0\n 29 28 2 0\n 30 28 1 0\n 31 32 1 0\n 31 25 1 0\n 32 22 1 0\n 34 33 1 0\n 3 36 1 0\n 3 37 1 0\n 5 38 1 0\n 6 39 1 0\n 10 40 1 0\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 14 44 1 0\n 15 45 1 0\n 17 46 1 0\n 18 47 1 0\n 19 48 1 0\n 23 49 1 0\n 23 50 1 0\n 24 51 1 0\n 24 52 1 0\n 25 53 1 0\n 27 54 1 0\n 27 55 1 0\n 30 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 33 61 1 0\n 34 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.3828 -1.9058 1.5044 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6298 -1.7132 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8900 -1.6149 -0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9973 -1.3684 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5951 -0.1583 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3310 0.1847 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5582 -0.5735 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0198 -0.0469 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5425 -0.1715 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3249 0.2367 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0845 0.2494 0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6869 0.8982 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0080 2.3532 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9267 2.8636 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5180 4.1931 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6801 5.0043 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1295 6.4264 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1963 4.7671 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7622 3.4345 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5516 -1.0898 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3385 -1.9661 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9032 -1.4336 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1160 -2.7304 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7852 -2.9949 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6711 -2.3484 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1658 -3.3933 -1.9083 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4245 -2.8814 -2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9296 -4.0268 -3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0647 -5.1417 -3.6577 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0355 -3.9153 -3.6316 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9172 -0.9907 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8218 -0.5579 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9921 -1.6898 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4296 -2.0285 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8730 -1.9079 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1027 -1.8546 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4633 -1.2529 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3840 0.4249 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8288 1.0435 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9028 0.7842 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2794 1.0850 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2706 0.4975 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7456 1.0633 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4921 2.0320 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2314 4.4027 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6846 7.0960 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8582 5.5106 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6967 3.1742 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5335 -3.3665 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9933 -3.2879 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7260 -2.4019 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7933 -3.8955 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4877 -1.7137 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0705 -1.9342 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9976 -2.6325 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4404 -4.5986 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4458 -1.6848 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6632 -0.3268 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4185 -0.0599 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4288 0.2343 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4255 -2.2098 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6409 -2.8016 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 35 1 0\n 2 4 1 0\n 2 1 2 0\n 3 2 1 0\n 4 34 2 0\n 5 6 2 0\n 5 4 1 0\n 6 7 1 0\n 7 8 1 0\n 7 33 2 0\n 8 9 2 0\n 10 8 1 0\n 11 10 1 0\n 11 20 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 18 19 2 0\n 18 16 1 0\n 19 13 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 25 24 1 0\n 26 25 1 0\n 27 26 1 0\n 28 27 1 0\n 29 28 2 0\n 30 28 1 0\n 31 32 1 0\n 31 25 1 0\n 32 22 1 0\n 34 33 1 0\n 3 36 1 0\n 3 37 1 0\n 5 38 1 0\n 6 39 1 0\n 10 40 1 0\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 14 44 1 0\n 15 45 1 0\n 17 46 1 0\n 18 47 1 0\n 19 48 1 0\n 23 49 1 0\n 23 50 1 0\n 24 51 1 0\n 24 52 1 0\n 25 53 1 0\n 27 54 1 0\n 27 55 1 0\n 30 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 33 61 1 0\n 34 62 1 0\nM END\n",
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.2508 -2.0558 1.4048 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5973 -1.7082 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1217 -1.6246 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1209 -1.3799 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6090 -0.1525 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3101 0.0967 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3981 -0.5465 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1409 -0.1017 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6553 -0.1857 2.2775 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4059 0.1518 0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1244 0.4463 -0.0362 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4292 1.6923 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5510 2.6630 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5288 3.0339 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1551 4.1442 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0312 5.0893 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9642 6.0426 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0029 4.9075 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1145 3.8004 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7107 -0.7935 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0705 -1.8274 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0333 -0.9169 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6796 -2.2872 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1604 -1.9385 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9918 -1.2830 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5077 -2.5321 -1.1137 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5167 -2.2861 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2061 -3.6157 -2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9478 -4.6125 -2.5926 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5376 -3.2787 -3.0041 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9817 -0.6706 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9403 0.1182 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8809 -1.5066 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2277 -1.9585 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8377 -2.0071 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1025 -1.9521 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5063 -1.3087 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4038 0.2912 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9256 0.9606 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9078 0.6895 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3681 0.9509 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3582 1.0025 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5614 1.7908 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9489 2.2313 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2278 4.1346 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7025 6.8087 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6177 5.6847 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6125 3.5496 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9724 -2.6887 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7390 -2.8918 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1507 -1.4050 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 -2.9821 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6952 -0.7226 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1958 -1.7097 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4253 -1.7315 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0303 -3.8928 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3511 -1.3305 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7462 0.0599 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4045 0.5776 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3030 0.6031 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3027 -2.0657 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5886 -2.6976 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 35 1 0\n 2 4 1 0\n 2 1 2 0\n 3 2 1 0\n 4 34 2 0\n 5 6 2 0\n 5 4 1 0\n 6 7 1 0\n 7 8 1 0\n 7 33 2 0\n 8 9 2 0\n 10 8 1 0\n 11 10 1 0\n 11 20 1 0\n 11 12 1 0\n 13 12 1 0\n 13 14 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 18 19 2 0\n 18 16 1 0\n 19 13 1 0\n 20 21 2 0\n 22 20 1 0\n 22 23 1 0\n 23 24 1 0\n 25 24 1 0\n 26 25 1 0\n 27 26 1 0\n 28 27 1 0\n 29 28 2 0\n 30 28 1 0\n 31 32 1 0\n 31 25 1 0\n 32 22 1 0\n 34 33 1 0\n 3 36 1 0\n 3 37 1 0\n 5 38 1 0\n 6 39 1 0\n 10 40 1 0\n 11 41 1 6\n 12 42 1 0\n 12 43 1 0\n 14 44 1 0\n 15 45 1 0\n 17 46 1 0\n 18 47 1 0\n 19 48 1 0\n 23 49 1 0\n 23 50 1 0\n 24 51 1 0\n 24 52 1 0\n 25 53 1 0\n 27 54 1 0\n 27 55 1 0\n 30 56 1 0\n 31 57 1 0\n 31 58 1 0\n 32 59 1 0\n 32 60 1 0\n 33 61 1 0\n 34 62 1 0\nM END\n"
] |
CHEMBL1082723::en2_A1:R;A14:R | CHEMBL1082723 | 2 | 1 | 230 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.1125 -3.9528 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1763 -2.6405 0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5609 -1.9706 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4952 -0.5183 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3437 0.2708 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6800 1.5121 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0456 1.8259 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7660 2.7720 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9375 2.6815 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0085 4.2082 0.3377 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6763 1.4903 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9726 1.4514 0.5135 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8962 0.3461 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6455 0.4803 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0624 -0.5349 -0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6649 -1.8079 -1.0240 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6658 0.0820 -1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1151 0.0574 -3.1669 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8426 0.8400 -1.9222 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8947 0.7909 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0863 1.4276 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2398 1.2005 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2044 0.5880 2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1814 0.5185 3.9647 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0548 0.0620 1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9601 0.2805 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0946 -4.2975 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7439 -4.2911 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0395 -4.0928 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0622 -2.1476 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8117 -2.3219 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1919 -2.5077 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0069 2.2857 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4658 3.7919 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4171 -0.7487 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5725 -1.9837 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4396 1.3128 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6965 1.9054 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8862 1.8662 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2391 -0.3637 2.1720 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 3 1 0\n 4 14 1 0\n 5 6 1 0\n 5 4 2 0\n 6 7 1 0\n 7 14 2 0\n 7 8 1 0\n 8 9 2 0\n 9 11 1 0\n 9 10 1 0\n 11 12 1 0\n 13 11 2 0\n 14 13 1 0\n 15 17 1 0\n 15 5 1 0\n 15 26 1 0\n 15 16 1 6\n 16 2 1 0\n 17 19 1 0\n 18 17 2 0\n 19 20 1 0\n 20 21 1 0\n 20 26 2 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 25 23 2 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 1\n 3 31 1 0\n 3 32 1 0\n 6 33 1 0\n 8 34 1 0\n 13 35 1 0\n 16 36 1 0\n 19 37 1 0\n 21 38 1 0\n 22 39 1 0\n 25 40 1 0\nM END\n"
] |
CHEMBL1076263::en1_A19:S;A20:S;A23:R;A25:S | CHEMBL1076263 | 1 | 3 | 231 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.9686 -1.0305 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7027 -2.9946 -0.1757 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2145 -3.0686 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9380 -3.5612 0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6405 -3.0018 0.7859 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4044 -2.4008 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7073 -2.0656 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5649 -1.5737 2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1492 -1.0138 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6677 -1.1503 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7790 -1.8961 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9102 -0.3954 -1.5632 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7358 -1.4304 -2.6560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6563 0.7250 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5379 -0.0756 -1.0044 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8744 0.1597 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0831 0.7634 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8313 1.6424 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2173 1.8402 -1.7647 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2507 2.0601 0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2516 2.7177 -0.8512 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.7891 1.5210 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6989 0.7651 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3944 1.3196 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2966 2.8569 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8999 1.0729 0.7561 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1769 0.8913 2.0570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8390 0.4693 2.9875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6000 -0.7524 3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9387 -0.9335 3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7738 -2.0807 3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1222 -3.3054 2.6125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8942 -4.3422 2.6285 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0718 -3.1772 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1595 -2.0113 2.3338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8509 0.6717 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0088 0.3597 2.8259 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6846 -0.3151 1.3355 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1357 -0.6709 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0963 -0.7453 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3134 -0.3908 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8212 -3.6588 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2203 -2.4899 3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0073 -1.4101 3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0680 -2.1177 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5094 1.3116 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7417 3.1037 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9870 3.4641 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1910 0.9001 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6414 2.1494 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8301 1.0801 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7347 -0.2109 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1110 0.9726 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9445 3.5034 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3729 3.4018 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9874 -0.0493 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2445 0.2656 4.0039 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5996 1.1434 3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2205 -0.1768 4.1728 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7117 -2.2275 4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5463 -3.9176 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1586 -1.8019 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3518 -0.1038 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 4 2 0\n 2 5 1 0\n 3 2 2 0\n 6 5 1 0\n 6 7 2 0\n 7 8 1 0\n 9 38 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 11 6 1 0\n 12 15 1 0\n 12 10 1 0\n 13 12 2 0\n 14 12 2 0\n 15 16 2 0\n 16 17 1 0\n 16 38 1 0\n 17 36 1 0\n 18 20 1 0\n 18 17 2 0\n 19 18 1 0\n 20 26 1 0\n 21 20 1 0\n 21 25 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 24 26 1 0\n 25 24 1 0\n 26 27 1 0\n 27 36 1 0\n 27 28 1 0\n 29 30 2 0\n 29 28 1 0\n 31 30 1 0\n 32 31 2 0\n 33 32 1 0\n 34 32 1 0\n 34 35 2 0\n 35 29 1 0\n 36 37 2 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 6\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 1\n 25 54 1 0\n 25 55 1 0\n 26 56 1 6\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM END\n",
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 8.1477 -1.1369 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7742 -2.8168 -0.2492 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3666 -3.1255 -1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8918 -3.5495 0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6251 -2.9856 0.8364 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2792 -2.2672 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4984 -2.3263 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3766 -1.4913 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9506 -0.8394 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7210 -0.9584 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9142 -1.6531 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3117 -0.0695 -1.8628 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2143 -0.9565 -2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2660 1.0980 -1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5321 0.5382 -1.3534 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4164 0.5417 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0868 1.2137 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5294 1.9882 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1132 2.4326 -1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9233 2.5226 -0.6774 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9455 3.2279 -1.4294 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5740 2.3413 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5068 1.4658 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2114 1.7402 -0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1834 3.3589 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8543 1.1868 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1017 1.1978 1.1125 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9509 0.7705 2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4941 -0.6546 2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0178 -1.0396 2.2358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5341 -2.1538 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5111 -3.2102 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9819 -4.5111 1.5316 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0776 -2.9687 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7232 -1.6565 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8768 0.9414 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2393 0.5046 2.2523 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8382 -0.0196 0.9252 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2057 -0.7458 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2231 -0.8528 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3281 -0.2848 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7529 -3.6627 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8694 -2.8158 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8430 -1.5109 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4748 -1.7853 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9518 1.9499 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6836 3.4901 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4280 4.1618 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5727 1.6821 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9883 2.8074 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5751 1.5848 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2810 0.2440 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8201 1.4929 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7453 3.8830 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9939 3.8701 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4699 0.4468 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2991 0.8542 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9548 1.4599 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4544 -0.1238 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5047 -2.3463 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4750 -3.8974 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6476 -1.6384 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3537 0.0626 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 4 2 0\n 2 5 1 0\n 3 2 2 0\n 6 5 1 0\n 6 7 2 0\n 7 8 1 0\n 9 38 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 11 6 1 0\n 12 15 1 0\n 12 10 1 0\n 13 12 2 0\n 14 12 2 0\n 15 16 2 0\n 16 17 1 0\n 16 38 1 0\n 17 36 1 0\n 18 20 1 0\n 18 17 2 0\n 19 18 1 0\n 20 26 1 0\n 21 20 1 0\n 21 25 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 24 26 1 0\n 25 24 1 0\n 26 27 1 0\n 27 36 1 0\n 27 28 1 0\n 29 30 2 0\n 29 28 1 0\n 31 30 1 0\n 32 31 2 0\n 33 32 1 0\n 34 32 1 0\n 34 35 2 0\n 35 29 1 0\n 36 37 2 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 6\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 1\n 25 54 1 0\n 25 55 1 0\n 26 56 1 6\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM END\n",
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 8.1518 -0.9960 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7348 -2.7750 -0.3892 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3339 -3.1788 -1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8957 -3.4799 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5086 -2.9906 0.9302 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3409 -2.3237 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6883 -2.1334 2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5286 -1.3826 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1668 -0.6492 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8356 -0.7327 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9946 -1.5688 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5973 0.3399 -1.5273 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1298 -0.5636 -2.6298 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4374 1.4011 -1.6469 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1684 1.0121 -1.1157 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2976 0.7979 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0212 1.4349 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1036 2.6062 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6957 3.1151 -1.2369 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3206 3.3678 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2639 4.2409 -0.7667 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7479 3.6128 -2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9824 2.8010 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8921 2.7524 -0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5862 4.3820 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2881 2.1691 0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0072 1.4614 1.2109 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0252 0.7947 2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1383 0.0334 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3963 0.2127 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4854 -0.5077 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9108 -1.1190 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8669 -2.0082 -0.4713 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6791 -1.4673 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6458 -0.7231 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6205 1.1338 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3824 0.4704 2.3748 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1498 0.1179 1.0341 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2685 -0.7669 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1170 -0.8424 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2344 -0.4542 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5752 -3.8090 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9463 -2.7046 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7228 -1.2660 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4096 -1.7894 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5900 2.6372 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0669 3.9897 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6218 5.2607 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1965 3.2697 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9667 4.7114 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8918 3.2993 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8849 1.7486 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4657 2.3989 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2067 4.6127 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2222 5.2204 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5490 1.4200 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5727 0.1509 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5229 1.8104 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7560 0.8169 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3953 -0.2968 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4007 -2.1406 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5445 -0.9270 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4272 0.2409 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 2 4 2 0\n 2 5 1 0\n 3 2 2 0\n 6 5 1 0\n 6 7 2 0\n 7 8 1 0\n 9 38 1 0\n 9 8 2 0\n 10 9 1 0\n 11 10 2 0\n 11 6 1 0\n 12 15 1 0\n 12 10 1 0\n 13 12 2 0\n 14 12 2 0\n 15 16 2 0\n 16 17 1 0\n 16 38 1 0\n 17 36 1 0\n 18 20 1 0\n 18 17 2 0\n 19 18 1 0\n 20 26 1 0\n 21 20 1 0\n 21 25 1 0\n 22 23 1 0\n 22 21 1 0\n 23 24 1 0\n 24 26 1 0\n 25 24 1 0\n 26 27 1 0\n 27 36 1 0\n 27 28 1 0\n 29 30 2 0\n 29 28 1 0\n 31 30 1 0\n 32 31 2 0\n 33 32 1 0\n 34 32 1 0\n 34 35 2 0\n 35 29 1 0\n 36 37 2 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 6\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 1\n 25 54 1 0\n 25 55 1 0\n 26 56 1 6\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM END\n"
] |
CHEMBL1082462::en2_A17:R;A20:S | CHEMBL1082462 | 2 | 2 | 234 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.7861 2.0060 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6843 0.6658 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7533 1.4312 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7696 -0.0916 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1273 0.5804 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4464 1.6591 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2362 -0.2423 -0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1069 -1.8443 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3797 -2.2882 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2782 -0.9350 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5818 0.1291 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5814 0.0706 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9161 0.6042 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8419 -0.1060 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7569 -1.0690 -0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0291 0.0805 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8221 1.0697 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1405 1.4595 0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.2627 2.4102 -0.4068 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5008 -0.0026 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3157 -0.5482 -0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.4011 -2.0901 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3567 -3.1522 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6545 2.9222 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3044 1.9149 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5344 2.0153 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8833 0.6928 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3129 2.0096 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4987 2.2155 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7190 -0.4528 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7748 -0.7901 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3802 -2.4052 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6459 -1.9159 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8962 -3.1344 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7941 -2.7421 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3780 -0.7694 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2449 -1.0228 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0557 0.1477 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7719 1.1633 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5905 -0.2748 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8148 1.7107 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1055 0.5881 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0514 2.0472 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5964 0.6468 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6187 1.6612 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3255 0.1429 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1082 -0.5187 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1877 -0.5303 -1.6411 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 11 1 0\n 7 5 1 0\n 8 9 1 0\n 8 7 1 0\n 10 9 1 0\n 10 11 1 0\n 12 13 1 0\n 12 2 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 2 0\n 16 17 1 0\n 18 17 1 0\n 19 18 1 0\n 20 18 1 0\n 21 22 1 0\n 21 20 1 0\n 21 16 1 0\n 22 23 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 1\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.5678 1.9442 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6640 0.8783 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5300 1.4135 1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8705 -0.0344 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1732 0.8055 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3760 1.7246 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2151 -0.2514 0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3170 -1.3273 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8272 -1.7949 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4520 -0.5147 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4961 0.3975 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4534 -0.0861 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7724 0.2645 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7799 -0.3659 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4114 -0.8263 -1.3490 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0885 -0.4565 0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5479 0.0607 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2661 0.1432 1.1248 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.3461 1.5268 0.2556 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4090 -1.0221 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1678 -1.1155 -0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.7453 -2.6949 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6496 -3.6733 -0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5203 2.8860 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1562 1.9347 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5470 1.9149 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5262 0.6542 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4779 1.8092 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2368 2.1737 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0685 -0.3805 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7831 -0.6909 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7318 -2.1147 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9308 -1.5724 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1581 -2.5416 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9693 -2.2547 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4979 -0.2482 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4567 -0.5297 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7829 0.3077 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7082 1.4864 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4113 -0.3016 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9845 1.3434 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0089 0.0686 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3174 1.0152 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6850 -0.4243 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7153 0.2407 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2767 -0.8138 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8540 -1.8292 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1851 -0.8701 -1.6370 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 2 1 0\n 4 5 1 0\n 5 6 2 0\n 7 11 1 0\n 7 5 1 0\n 8 9 1 0\n 8 7 1 0\n 10 9 1 0\n 10 11 1 0\n 12 13 1 0\n 12 2 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 2 0\n 16 17 1 0\n 18 17 1 0\n 19 18 1 0\n 20 18 1 0\n 21 22 1 0\n 21 20 1 0\n 21 16 1 0\n 22 23 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 1\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n"
] |
CHEMBL1082462::en0_A17:R;A20:R | CHEMBL1082462 | 0 | 2 | 236 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.1952 -0.3040 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4326 0.6176 1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3099 2.1867 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9700 0.7404 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2906 -0.4765 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4188 -1.4941 0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4471 -0.4952 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8652 -1.9091 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5668 -1.7835 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7137 -0.1380 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5439 0.3815 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3760 0.8019 0.3741 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7620 0.6473 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6142 0.5288 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9460 0.4367 -1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0820 0.1994 -0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5415 -0.0301 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0784 0.3388 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.8744 -0.3731 0.8378 F 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1765 -0.3617 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6265 -0.0272 -1.7486 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0213 -1.2539 -2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6938 -2.1203 -3.0591 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3967 0.0785 3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5860 -0.8299 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1517 -0.9455 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4839 2.1388 3.4421 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1743 2.9326 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5675 2.6448 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0147 1.6214 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5893 0.8798 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5310 -1.9326 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5294 -2.7645 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6682 -2.1746 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8893 -2.3339 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6355 0.1613 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7433 0.2058 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0591 1.2954 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8436 0.6077 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1306 -0.0080 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9913 -0.1904 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0939 1.6399 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5870 -0.9425 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4758 0.6660 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5789 1.3109 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3028 -1.4787 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8239 0.2138 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6338 0.7297 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 5 2 0\n 7 11 1 0\n 7 5 1 0\n 8 9 1 0\n 8 7 1 0\n 10 9 1 0\n 10 11 1 0\n 12 13 1 0\n 12 2 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 2 0\n 16 17 1 0\n 18 17 1 0\n 18 19 1 0\n 20 18 1 0\n 21 20 1 0\n 21 16 1 0\n 22 21 1 0\n 23 22 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.4135 -0.3658 2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4529 0.8301 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1253 2.1561 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9835 0.8339 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5074 -0.3085 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7811 -1.5759 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8198 -0.5295 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3903 -1.4548 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8323 -1.1768 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9138 0.3081 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7623 0.7072 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3295 0.6516 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7894 0.6110 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3714 0.4338 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7863 0.3218 -1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7061 0.3165 -0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7548 0.4135 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8312 0.7157 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.0660 0.5656 0.1667 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9218 -0.1015 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3169 0.0112 -2.1957 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0652 -1.4298 -2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6954 -2.3621 -3.0537 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5310 0.0422 3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7343 -0.8101 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1391 -1.0459 2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3109 2.1095 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8631 2.8755 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8242 2.4447 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9037 1.6338 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5928 1.1881 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9534 -1.7593 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2137 -2.5365 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2829 -1.4604 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4712 -1.6512 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9107 0.7508 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8453 0.5746 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2252 1.4836 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9474 1.0557 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1007 -0.2104 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9853 -0.1793 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0659 1.6789 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6608 -0.5692 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1140 1.2016 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1367 1.8705 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2502 -1.1437 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4214 0.3593 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0837 0.6082 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 5 2 0\n 7 11 1 0\n 7 5 1 0\n 8 9 1 0\n 8 7 1 0\n 10 9 1 0\n 10 11 1 0\n 12 13 1 0\n 12 2 1 0\n 14 16 1 0\n 14 13 1 0\n 15 14 2 0\n 16 17 1 0\n 18 17 1 0\n 18 19 1 0\n 20 18 1 0\n 21 20 1 0\n 21 16 1 0\n 22 21 1 0\n 23 22 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n"
] |
CHEMBL1082723::en0_A1:R;A14:S | CHEMBL1082723 | 0 | 1 | 238 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.3180 -3.9498 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0567 -2.8275 0.3205 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3880 -2.0321 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4901 -0.6672 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3640 0.1113 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6056 1.2622 -0.5104 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9370 1.5322 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7468 2.3825 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2953 2.2552 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2513 3.6628 -1.7156 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6980 1.1280 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0660 1.0553 -0.7568 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9840 0.0781 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4842 0.2496 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9720 -0.6512 -0.0155 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2072 -1.7164 0.5072 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6491 -0.8218 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3653 -1.4019 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7628 -0.0084 -1.5359 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1623 0.6854 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0470 1.6211 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8608 2.1722 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8212 2.0142 2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8468 2.9211 3.5648 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8726 1.1778 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0122 0.6318 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1325 -3.6585 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0528 -4.3308 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7241 -4.5461 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0991 -2.7749 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6430 -2.0086 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2310 -2.7894 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0716 2.0096 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1290 3.3577 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4055 -0.9704 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9386 -2.1253 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4213 0.0044 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0708 1.7341 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8411 3.1014 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0462 1.1082 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 16 1 0\n 2 1 1 0\n 4 3 1 0\n 5 15 1 0\n 5 4 2 0\n 6 5 1 0\n 7 6 1 0\n 7 14 2 0\n 8 9 2 0\n 8 7 1 0\n 9 11 1 0\n 10 9 1 0\n 11 12 1 0\n 11 13 2 0\n 14 13 1 0\n 14 4 1 0\n 15 17 1 0\n 15 26 1 0\n 15 16 1 1\n 18 17 2 0\n 19 17 1 0\n 19 20 1 0\n 20 21 1 0\n 20 26 2 0\n 21 22 2 0\n 22 23 1 0\n 23 24 1 0\n 25 23 2 0\n 26 25 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 6\n 3 31 1 0\n 3 32 1 0\n 6 33 1 0\n 8 34 1 0\n 13 35 1 0\n 16 36 1 0\n 19 37 1 0\n 21 38 1 0\n 22 39 1 0\n 25 40 1 0\nM END\n"
] |
CHEMBL1082723::en1_A1:S;A14:S | CHEMBL1082723 | 1 | 1 | 239 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.9604 3.8977 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4777 2.2375 -0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0714 2.2753 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4422 0.7771 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5318 -0.0660 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9301 -1.4481 0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1828 -1.2208 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0888 -2.4532 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4977 -2.0468 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5690 -3.1381 -1.5321 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6689 -0.6109 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9112 -0.2441 -1.7635 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 0.4193 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4833 0.0940 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7781 0.0468 0.9662 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2133 1.6657 0.7216 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8837 -0.3514 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3125 0.1148 3.3766 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8544 -1.2057 2.3186 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6906 -1.4512 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6166 -2.2250 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9286 -2.3503 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3369 -1.4927 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9787 -1.4897 -3.1078 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3455 -0.6035 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9877 -0.4700 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8656 4.2544 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0278 4.6057 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7103 4.1564 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7377 2.1056 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5888 2.7955 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5556 2.5846 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4332 -2.2967 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6470 -3.4829 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0894 1.3623 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6679 2.0771 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1364 -1.6980 3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2881 -2.9159 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9533 -2.7762 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8643 0.1209 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 2 16 1 0\n 4 3 1 0\n 4 5 2 0\n 5 15 1 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 10 9 1 0\n 11 9 2 0\n 11 13 1 0\n 12 11 1 0\n 13 14 2 0\n 14 7 1 0\n 14 4 1 0\n 15 26 1 0\n 15 16 1 1\n 15 17 1 0\n 17 19 1 0\n 17 18 2 0\n 20 19 1 0\n 21 20 2 0\n 22 21 1 0\n 23 25 1 0\n 23 22 2 0\n 24 23 1 0\n 25 26 2 0\n 26 20 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 6\n 3 31 1 0\n 3 32 1 0\n 6 33 1 0\n 8 34 1 0\n 13 35 1 0\n 16 36 1 0\n 19 37 1 0\n 21 38 1 0\n 22 39 1 0\n 25 40 1 0\nM END\n"
] |
CHEMBL1083659::en0_A29:S | CHEMBL1083659 | 0 | 2 | 240 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -4.8365 -3.1754 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6144 -2.1011 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6105 -1.4511 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3963 -0.3310 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2091 0.4785 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1405 1.5321 -0.7694 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9887 2.1946 -1.4428 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2449 3.0485 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4588 3.1853 -2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0749 2.2929 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2250 0.0357 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0242 0.9836 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1174 1.8678 1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9308 0.6351 0.3377 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3879 1.2532 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1940 0.6398 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3142 -0.2080 0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5237 0.1793 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2408 1.1621 0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3323 0.9233 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5567 1.7856 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8812 1.1805 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2492 2.2124 0.6823 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8611 0.0468 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8031 -0.7080 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5352 -0.1269 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3036 -0.6686 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7591 -1.3151 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2608 -1.5036 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7444 -0.4956 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3621 -0.0145 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3180 -1.2698 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6600 -2.9923 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8155 -3.7487 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8273 -3.9366 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4952 -1.9975 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0851 0.0309 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6249 3.7810 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2244 4.1139 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6892 1.8520 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0677 2.3410 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0799 1.5326 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8568 0.0324 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3485 2.6660 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7038 -0.2462 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8996 -1.8321 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -2.1641 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8996 -1.4169 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0892 -2.6890 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1311 -1.5447 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6665 -0.9422 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4022 0.7945 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0362 -0.9744 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1461 0.3416 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6405 -1.4187 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 32 2 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 4 3 2 0\n 5 11 2 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 9 10 2 0\n 10 6 1 0\n 11 12 1 0\n 11 32 1 0\n 12 13 2 0\n 14 15 1 0\n 14 12 1 0\n 15 16 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 2 0\n 20 19 1 0\n 20 21 2 0\n 22 23 1 0\n 22 21 1 0\n 24 22 2 0\n 25 24 1 0\n 25 26 2 0\n 26 20 1 0\n 27 26 1 0\n 27 18 1 0\n 28 29 1 0\n 28 17 1 0\n 30 29 1 0\n 30 14 1 0\n 31 30 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 3 36 1 0\n 4 37 1 0\n 8 38 1 0\n 9 39 1 0\n 15 40 1 0\n 15 41 1 0\n 16 42 1 0\n 16 43 1 0\n 21 44 1 0\n 24 45 1 0\n 25 46 1 0\n 28 47 1 0\n 28 48 1 0\n 29 49 1 0\n 29 50 1 0\n 30 51 1 6\n 31 52 1 0\n 31 53 1 0\n 31 54 1 0\n 32 55 1 0\nM END\n",
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -4.7422 -3.1396 2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5096 -1.9304 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5706 -1.2777 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3619 -0.3150 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2533 0.6139 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2352 1.6816 -1.0356 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9803 2.1136 -1.5420 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3217 3.3023 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4811 3.5369 -1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2041 2.3736 -1.4163 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1299 -0.0433 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7919 0.6820 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7619 1.6048 1.3134 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8148 0.2847 -0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4309 0.6578 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3253 -0.3421 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9348 -1.1145 -0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2725 -1.0507 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0989 -0.5216 0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4364 -0.6940 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6358 -0.3311 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6538 -1.0996 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2225 -0.4883 -0.3382 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6149 -1.8844 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2146 -2.2449 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2452 -1.5969 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6691 -1.8019 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3960 -2.0933 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2916 -1.9579 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0350 -0.5769 -1.2418 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4714 -0.0548 -2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2708 -1.2381 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5906 -3.0671 3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6083 -3.6446 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9289 -3.8233 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5213 -1.9203 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4684 0.2079 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5000 3.8070 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1150 4.1567 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1602 1.3077 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3648 1.5909 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0490 0.0397 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8211 -0.9955 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9190 0.4341 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3828 -2.1492 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1179 -3.0458 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4146 -3.0508 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3625 -1.7315 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6964 -2.7078 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2879 -2.2724 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0220 -0.7855 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0311 0.8524 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1874 -0.6811 -3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2976 0.6427 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4187 -1.6316 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 32 2 0\n 2 1 1 0\n 3 2 1 0\n 4 5 1 0\n 4 3 2 0\n 5 11 2 0\n 6 5 1 0\n 7 6 1 0\n 8 7 2 0\n 9 8 1 0\n 9 10 2 0\n 10 6 1 0\n 11 12 1 0\n 11 32 1 0\n 12 13 2 0\n 14 15 1 0\n 14 12 1 0\n 15 16 1 0\n 17 16 1 0\n 18 17 1 0\n 18 19 2 0\n 20 19 1 0\n 20 21 2 0\n 22 23 1 0\n 22 21 1 0\n 24 22 2 0\n 25 24 1 0\n 25 26 2 0\n 26 20 1 0\n 27 26 1 0\n 27 18 1 0\n 28 29 1 0\n 28 17 1 0\n 30 29 1 0\n 30 14 1 0\n 31 30 1 0\n 1 33 1 0\n 1 34 1 0\n 1 35 1 0\n 3 36 1 0\n 4 37 1 0\n 8 38 1 0\n 9 39 1 0\n 15 40 1 0\n 15 41 1 0\n 16 42 1 0\n 16 43 1 0\n 21 44 1 0\n 24 45 1 0\n 25 46 1 0\n 28 47 1 0\n 28 48 1 0\n 29 49 1 0\n 29 50 1 0\n 30 51 1 6\n 31 52 1 0\n 31 53 1 0\n 31 54 1 0\n 32 55 1 0\nM END\n"
] |
CHEMBL1082462::en3_A17:S;A20:S | CHEMBL1082462 | 3 | 4 | 242 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.2503 0.5166 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3577 -0.8380 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0991 -1.9555 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0244 -0.6601 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7091 0.6773 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0223 1.5721 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9665 0.6633 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8093 -0.6976 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4070 -0.1301 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1714 1.0901 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7523 1.6737 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1419 -0.4553 -0.5067 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0614 0.1148 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3865 -0.8135 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1435 -2.2505 -0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7196 -0.2350 -0.9211 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6622 -1.1480 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7335 -0.0284 -1.3654 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.8966 -0.3795 -1.1488 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4303 1.2177 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7842 1.1291 -0.6443 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3307 1.5462 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1117 1.9790 1.7590 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0058 0.2179 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5168 1.3970 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1640 0.7830 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1324 -1.7869 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9534 -2.1397 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7105 -2.6993 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2732 -0.7418 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3224 -1.3999 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7279 -1.0635 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6255 -1.4827 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4253 0.3070 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9941 -0.9009 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0604 0.6768 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0842 1.7664 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7415 2.3839 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2094 2.2337 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8704 0.1042 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0459 0.5311 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2883 1.0096 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6744 -1.9444 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1863 -1.4780 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9291 -0.1507 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5447 1.9724 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8519 1.5976 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2637 1.5761 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 5 2 0\n 7 5 1 0\n 7 8 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 1 0\n 11 7 1 0\n 12 2 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 18 20 1 0\n 18 19 1 0\n 18 17 1 0\n 20 21 1 0\n 21 16 1 0\n 21 22 1 0\n 22 23 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.0901 0.4747 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4669 -0.4191 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0205 -1.9637 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8942 -0.5280 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5028 0.6539 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8901 1.5419 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0448 0.9658 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7700 -0.1481 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1110 0.3301 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1606 1.3519 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7513 1.7927 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0179 -0.4444 -0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4314 -0.0262 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4377 -0.8962 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3628 -2.1243 -0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6584 -0.2661 -0.3804 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0340 -1.0437 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8827 -0.3032 -1.0634 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.2298 -0.5917 -0.7023 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3766 0.9670 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9713 1.1326 -0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6856 1.9842 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2175 2.5499 1.1672 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0466 0.1555 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4666 1.2298 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1714 0.6500 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0203 -1.7883 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8820 -2.2734 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8092 -2.5933 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3304 -0.8357 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3715 -1.4068 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5837 -0.5485 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8043 -1.2575 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4566 0.9047 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9272 -0.1812 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3124 0.8041 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7507 1.9742 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5388 2.7146 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0220 2.1467 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6361 -0.0007 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2463 0.1589 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3494 0.8952 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6315 -2.1987 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2372 -1.1764 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0006 -0.7202 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6755 1.5428 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9780 1.6997 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5289 1.3866 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 5 2 0\n 7 5 1 0\n 7 8 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 1 0\n 11 7 1 0\n 12 2 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 18 20 1 0\n 18 19 1 0\n 18 17 1 0\n 20 21 1 0\n 21 16 1 0\n 21 22 1 0\n 22 23 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.1631 0.4547 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5109 -0.7464 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1350 -1.9752 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9329 -0.5605 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4575 0.7682 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7602 1.6969 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7891 0.8250 -0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8377 -0.3299 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2266 0.3705 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8854 1.3486 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4797 1.8961 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0430 -0.6498 -0.4402 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2805 0.1089 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5611 -0.6182 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5239 -1.7485 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6945 0.0596 -0.7025 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9013 -0.7063 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8729 0.0817 -1.7126 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.1593 0.0362 -1.2453 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3228 1.6878 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8077 1.4871 -1.0031 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5695 2.3318 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5407 2.8162 1.2529 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0548 0.2199 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3997 1.4940 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0151 0.8934 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0875 -1.8369 2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8936 -2.2113 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8759 -2.7854 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5031 -0.4512 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2714 -1.3529 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6390 -0.5721 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5807 -1.1067 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3859 0.9137 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8815 -0.4151 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8010 0.9412 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6546 2.2596 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5529 2.6425 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9615 2.3477 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7175 -0.1801 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2433 0.2918 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2903 1.0151 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9341 -1.6934 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3729 -0.7982 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8002 -0.2892 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3478 2.1992 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9228 2.0298 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2476 1.6442 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 5 2 0\n 7 5 1 0\n 7 8 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 1 0\n 11 7 1 0\n 12 2 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 18 20 1 0\n 18 19 1 0\n 18 17 1 0\n 20 21 1 0\n 21 16 1 0\n 21 22 1 0\n 22 23 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.0397 0.4547 1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5096 -0.6082 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2366 -2.0853 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8628 -0.5204 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4062 0.4854 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6799 1.3208 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8080 0.6431 -0.3654 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8103 -0.1295 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1770 0.3426 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6735 1.1767 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3924 1.6639 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0382 -0.5391 -0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3536 -0.2868 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5578 -1.4124 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0407 -2.5398 -0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8397 -0.9690 -0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6516 -1.9526 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8282 -1.5636 -1.5986 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.2110 -2.1311 -1.1931 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6325 -0.1865 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1963 0.2258 -0.7901 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2054 1.1811 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0908 1.6084 1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0762 0.4194 2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5894 1.4951 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0744 0.6503 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1773 -1.8335 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7991 -2.2193 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8514 -2.6755 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4464 -0.2810 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2863 -1.4335 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6988 -0.3370 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6736 -1.3475 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4408 1.0717 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9517 -0.2926 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8381 0.4386 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5929 2.0316 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3934 2.5587 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7749 1.9835 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5160 0.1909 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4948 0.0575 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7416 0.4640 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2956 -2.9052 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1255 -2.3048 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6355 -1.8114 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1890 0.5238 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4294 0.2375 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7081 0.7938 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0\n 2 1 1 0\n 4 2 1 0\n 5 4 1 0\n 6 5 2 0\n 7 5 1 0\n 7 8 1 0\n 9 8 1 0\n 10 11 1 0\n 10 9 1 0\n 11 7 1 0\n 12 2 1 0\n 13 14 1 0\n 13 12 1 0\n 14 15 2 0\n 14 16 1 0\n 16 17 1 0\n 18 20 1 0\n 18 19 1 0\n 18 17 1 0\n 20 21 1 0\n 21 16 1 0\n 21 22 1 0\n 22 23 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 6\nM END\n"
] |
CHEMBL1076263::en2_A19:R;A20:R;A23:S;A25:S | CHEMBL1076263 | 2 | 3 | 246 | [
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.5093 -0.1483 -2.2468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0238 0.6370 -0.6841 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3635 0.4698 -0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8877 2.1839 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1193 0.3237 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6500 0.2237 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0039 1.1763 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6426 0.9378 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0528 0.0664 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6308 -0.6683 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9196 -0.6569 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6127 -1.8749 1.6872 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8990 -1.8594 3.0237 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7158 -3.1476 1.0838 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1180 -1.6468 1.5275 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4962 -0.6539 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6564 -0.4639 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6502 -1.0625 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2172 -2.0065 1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2368 -1.1121 0.7928 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6811 -2.3951 0.2482 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7959 -2.9395 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2598 -1.8079 -1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3847 -0.9220 -1.3073 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.0122 -1.9065 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6170 0.1042 -0.1938 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5448 0.9092 -0.7203 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9122 1.9415 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3937 3.1423 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8090 3.4683 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1991 4.4847 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1841 4.9306 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6513 6.0432 1.6876 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1237 4.6624 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5263 3.6054 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2168 0.6493 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2589 1.3142 -1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3924 0.0430 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1996 -1.0398 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9336 0.4600 -2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5596 -0.2537 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5113 0.0578 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5892 1.8608 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0891 1.6371 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2314 -1.3495 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0750 -2.6217 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4952 -0.6915 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7572 -3.3074 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9143 -2.8705 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2562 -3.7593 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4420 -1.0765 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7821 -2.1413 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1535 -0.3507 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6720 -1.4194 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7574 -2.6130 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3110 0.7976 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2602 2.2321 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8391 1.4844 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4178 2.8450 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3022 4.7586 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1923 5.2445 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4608 3.4313 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0299 0.6168 -0.9213 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 5 1 0\n 4 2 2 0\n 6 5 1 0\n 6 11 2 0\n 7 6 1 0\n 8 7 2 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 12 2 0\n 15 12 1 0\n 16 15 2 0\n 17 16 1 0\n 17 18 2 0\n 18 19 1 0\n 20 18 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 25 21 1 0\n 26 20 1 0\n 27 36 1 0\n 27 26 1 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 35 1 0\n 30 31 1 0\n 31 32 2 0\n 32 33 1 0\n 34 32 1 0\n 35 34 2 0\n 36 17 1 0\n 37 36 2 0\n 38 9 1 0\n 38 16 1 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 1\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 6\n 25 54 1 0\n 25 55 1 0\n 26 56 1 1\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM END\n",
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.5986 -0.1865 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0723 0.7294 -0.7588 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5616 0.4705 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7651 2.1355 -0.9462 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1469 0.1391 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8741 0.1331 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0864 1.0236 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7364 0.9545 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1011 -0.1576 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6679 -0.9065 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0865 -0.9603 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7726 -2.3541 1.6385 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0952 -2.7377 3.0063 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0671 -3.3213 0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1986 -1.9375 1.3864 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7566 -1.0441 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6588 -0.7212 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6062 -1.7499 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0653 -2.7895 1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8997 -1.7225 0.7947 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3984 -2.9706 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5553 -2.7367 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2371 -1.6502 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2729 -1.0089 -1.1374 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.9714 -2.2825 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4888 -0.2739 0.2166 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4870 0.5140 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2359 1.6693 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8131 2.5147 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0987 2.6413 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7066 3.1735 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9602 3.8237 2.6650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5170 4.2249 3.7261 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4392 3.6630 2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9233 3.1399 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1948 0.6275 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6461 1.3393 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5907 -0.3699 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2759 -1.2072 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9035 0.4866 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5007 -0.2807 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4907 -0.2334 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6871 1.7936 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9802 1.6713 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6018 -1.6390 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6421 -3.3796 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3162 -1.7449 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4383 -3.7753 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6744 -2.8661 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8539 -3.8117 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3843 -0.7955 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6279 -1.8570 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0884 -0.2115 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5033 -2.0318 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4503 -2.9490 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2648 0.2373 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2691 2.3970 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8474 1.6161 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5823 2.2270 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8465 3.2081 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8506 4.1165 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7579 3.0627 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2351 0.8181 -0.5173 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 5 1 0\n 4 2 2 0\n 6 5 1 0\n 6 11 2 0\n 7 6 1 0\n 8 7 2 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 12 2 0\n 15 12 1 0\n 16 15 2 0\n 17 16 1 0\n 17 18 2 0\n 18 19 1 0\n 20 18 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 25 21 1 0\n 26 20 1 0\n 27 36 1 0\n 27 26 1 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 35 1 0\n 30 31 1 0\n 31 32 2 0\n 32 33 1 0\n 34 32 1 0\n 35 34 2 0\n 36 17 1 0\n 37 36 2 0\n 38 9 1 0\n 38 16 1 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 1\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 6\n 25 54 1 0\n 25 55 1 0\n 26 56 1 1\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM END\n",
"\n RDKit 3D\n\n 63 68 0 0 0 0 0 0 0 0999 V2000\n 7.6884 -0.2547 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0953 0.8148 -0.7576 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4460 0.4965 -0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7773 2.1862 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2177 0.2587 0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6817 0.1798 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9560 0.9692 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6311 0.9955 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9249 -0.0628 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6534 -0.9944 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0615 -0.8707 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8428 -2.4225 1.4200 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1581 -2.5997 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1018 -3.5153 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9780 -1.9441 1.4539 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9340 -0.9487 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7072 -0.7310 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4922 -1.6163 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1076 -2.4415 2.1192 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0349 -1.5938 0.9837 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6124 -2.8635 0.4936 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9419 -3.0115 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3796 -1.8888 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3801 -1.3020 -0.8299 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.0498 -2.3340 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6842 -0.6180 0.1280 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4802 0.5691 -0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0169 1.7298 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1161 2.7761 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5865 2.9537 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7478 4.1178 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4585 4.7662 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6411 5.6907 2.5884 F 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1311 4.5275 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1055 3.5832 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2678 0.3483 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4390 1.0696 -0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5949 -0.0554 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2696 -1.1147 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0603 0.3525 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5742 -0.1478 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6689 -0.0323 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5343 1.8071 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1535 1.6810 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5929 -1.6622 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8286 -3.0776 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4835 -1.3146 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4425 -3.6963 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6547 -2.9902 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0809 -4.0467 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5794 -1.3433 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7082 -2.3874 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9787 -0.5629 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5405 -2.0012 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6166 -3.0878 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9350 0.3538 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1730 2.0856 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1528 1.5068 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1887 2.4056 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6485 4.3213 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3649 5.0313 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1674 3.2073 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1298 0.5801 -0.6868 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 5 1 0\n 4 2 2 0\n 6 5 1 0\n 6 11 2 0\n 7 6 1 0\n 8 7 2 0\n 8 9 1 0\n 9 10 2 0\n 10 11 1 0\n 10 12 1 0\n 12 13 2 0\n 14 12 2 0\n 15 12 1 0\n 16 15 2 0\n 17 16 1 0\n 17 18 2 0\n 18 19 1 0\n 20 18 1 0\n 21 20 1 0\n 22 21 1 0\n 23 22 1 0\n 23 24 1 0\n 24 25 1 0\n 24 26 1 0\n 25 21 1 0\n 26 20 1 0\n 27 36 1 0\n 27 26 1 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 35 1 0\n 30 31 1 0\n 31 32 2 0\n 32 33 1 0\n 34 32 1 0\n 35 34 2 0\n 36 17 1 0\n 37 36 2 0\n 38 9 1 0\n 38 16 1 0\n 1 39 1 0\n 1 40 1 0\n 1 41 1 0\n 5 42 1 0\n 7 43 1 0\n 8 44 1 0\n 11 45 1 0\n 19 46 1 0\n 20 47 1 1\n 21 48 1 1\n 22 49 1 0\n 22 50 1 0\n 23 51 1 0\n 23 52 1 0\n 24 53 1 6\n 25 54 1 0\n 25 55 1 0\n 26 56 1 1\n 28 57 1 0\n 28 58 1 0\n 30 59 1 0\n 31 60 1 0\n 34 61 1 0\n 35 62 1 0\n 38 63 1 0\nM END\n"
] |
CHEMBL1082723::en3_A1:S;A14:R | CHEMBL1082723 | 3 | 1 | 249 | [
"\n RDKit 3D\n\n 40 44 0 0 0 0 0 0 0 0999 V2000\n -0.2948 3.9660 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4418 2.4098 -0.1716 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4904 1.8299 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4153 0.4029 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3321 -0.0563 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6821 -1.4446 0.8636 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9516 -1.6188 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6494 -3.0113 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7395 -3.0216 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7699 -4.3356 -0.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4238 -1.8386 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6366 -1.8821 -1.4198 F 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6675 -0.6511 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5087 -0.5530 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9862 0.4437 0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7069 1.8368 -0.4850 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1581 0.8239 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3536 1.6262 2.7825 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3405 0.2558 2.3557 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7463 -0.4735 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0383 -1.1541 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5731 -1.8333 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8043 -1.5983 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2659 -2.2738 -2.4173 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5559 -0.8008 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0857 -0.1250 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0019 4.8369 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8397 3.9925 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9344 4.3172 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7222 2.7865 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2460 1.8449 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3593 2.1480 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0353 -2.0439 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3984 -3.8430 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1501 0.0906 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0567 1.6520 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6875 0.2833 3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4316 -1.3479 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3088 -2.2084 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9653 -0.5686 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 4 1 0\n 3 2 1 0\n 4 5 2 0\n 5 15 1 0\n 5 6 1 0\n 7 8 2 0\n 7 6 1 0\n 9 10 1 0\n 9 8 1 0\n 11 9 2 0\n 12 11 1 0\n 13 11 1 0\n 13 14 2 0\n 14 4 1 0\n 14 7 1 0\n 15 26 1 0\n 15 17 1 0\n 16 2 1 0\n 15 16 1 6\n 17 19 1 0\n 17 18 2 0\n 20 19 1 0\n 21 20 2 0\n 22 21 1 0\n 23 25 1 0\n 23 22 2 0\n 24 23 1 0\n 25 26 2 0\n 26 20 1 0\n 1 27 1 0\n 1 28 1 0\n 1 29 1 0\n 2 30 1 1\n 3 31 1 0\n 3 32 1 0\n 6 33 1 0\n 8 34 1 0\n 13 35 1 0\n 16 36 1 0\n 19 37 1 0\n 21 38 1 0\n 22 39 1 0\n 25 40 1 0\nM END\n"
] |
CHEMBL1082462::en1_A17:S;A20:R | CHEMBL1082462 | 1 | 5 | 250 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.0333 -3.4117 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8874 -2.4708 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9124 -2.8665 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7177 -1.4177 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0286 -0.7354 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0743 -1.4036 -0.7924 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8849 0.4333 -0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7716 0.9418 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5056 1.9759 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8129 2.3763 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1843 0.9545 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0777 -1.3489 0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1661 -0.9977 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0065 -0.1141 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5858 -0.3198 2.2970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1318 0.6266 0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3252 0.5345 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7954 1.3694 -0.6375 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.6186 0.5538 -1.4206 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2183 1.3454 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7023 1.4489 1.4454 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0679 2.6836 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6737 3.7749 1.3744 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2680 -4.1213 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5715 -3.0157 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8757 -3.8961 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6257 -2.6072 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0813 -3.8766 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0087 -2.3288 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9925 -0.5688 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8622 -2.0047 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3711 1.4911 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9876 0.3666 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5741 2.8406 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3480 1.5575 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7151 3.1177 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5847 2.7705 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5278 0.2647 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8610 1.0983 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1386 -1.8416 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0631 -0.4168 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7619 -1.8079 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8013 1.2110 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5981 -0.4662 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0031 2.2757 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6907 2.2287 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7214 0.6319 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7603 1.0273 2.4897 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 5 1 0\n 4 2 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 7 11 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 2 0\n 16 14 1 0\n 16 21 1 0\n 17 16 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 1\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.0354 -3.3781 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9317 -2.2677 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8936 -2.8687 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9203 -1.5410 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2532 -0.9356 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1558 -1.6079 -0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1709 0.0144 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0034 1.1266 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6702 1.9348 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9886 1.8918 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4317 0.5796 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2030 -1.2119 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1240 -0.9940 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8786 0.0275 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4955 0.1785 1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9564 0.4763 0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6476 0.2163 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0711 0.8138 -0.8003 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.9110 -0.0069 -1.4024 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2610 1.1662 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7434 1.6508 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5515 2.9484 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9913 3.9924 0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2518 -4.0624 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6573 -3.0081 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7551 -4.0226 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5016 -2.4765 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8886 -3.8972 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8251 -2.4863 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2084 -0.7213 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0409 -2.2853 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9289 1.6879 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1136 0.5168 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2659 2.9060 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3652 1.7385 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4913 2.7062 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7026 2.3871 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4257 -0.0031 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1300 0.5727 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0216 -1.6113 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9199 -0.6290 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7844 -1.8770 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1009 0.7054 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6904 -0.9262 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1702 1.8976 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9004 2.2105 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7861 0.5239 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7181 1.4145 2.1201 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 5 1 0\n 4 2 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 7 11 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 2 0\n 16 14 1 0\n 16 21 1 0\n 17 16 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 1\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.1723 -3.5356 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9396 -2.2163 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7999 -2.8130 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7531 -1.4860 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0286 -0.9442 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0959 -1.4405 -0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7787 0.5461 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4497 1.0908 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8260 2.3980 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3458 2.5393 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8039 1.1221 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0070 -1.3992 0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9894 -0.7246 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8107 0.0708 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5564 0.1781 1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8590 0.7503 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4405 0.5495 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6226 1.3558 -1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5673 0.4661 -1.8467 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9005 1.5470 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5855 1.7860 1.0002 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0652 3.3242 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5899 4.0396 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1585 -4.1135 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4963 -3.0693 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8877 -4.0252 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6056 -2.7210 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8231 -3.9172 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8625 -2.6303 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2319 -0.7441 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2162 -2.3739 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5626 1.7951 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6752 0.7035 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3794 3.3526 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3019 2.3516 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6044 3.1787 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7432 3.2257 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8886 0.7525 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7520 1.0288 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2405 -1.5660 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8037 -0.5255 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8269 -1.7102 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6706 0.9495 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3427 -0.4533 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7847 2.1927 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6084 2.4978 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6278 0.9369 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6968 1.6004 1.8961 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 5 1 0\n 4 2 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 7 11 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 2 0\n 16 14 1 0\n 16 21 1 0\n 17 16 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 1\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.1601 -3.4502 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0660 -2.3878 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0426 -2.9156 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6659 -1.5802 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3117 -1.3175 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2105 -2.0317 -0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4278 0.0512 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5763 0.8996 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3131 1.9264 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6953 1.7685 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8843 0.3163 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1270 -1.2429 0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0415 -0.7834 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8446 0.3952 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5150 0.3671 1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8514 0.8130 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2124 0.8879 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5399 1.4700 -1.4018 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.4762 0.6283 -2.0299 F 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1015 1.4207 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5988 1.7687 0.6872 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2264 3.0175 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8647 4.0867 0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1929 -3.9689 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3586 -3.0804 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8916 -4.0032 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3768 -2.6496 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7677 -3.9860 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8119 -2.4511 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2854 -0.7025 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9160 -2.3243 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0615 1.4907 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5663 0.5008 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9620 2.7652 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1450 1.5323 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8493 2.2970 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4173 2.0365 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1020 -0.1928 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6171 0.4003 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1819 -1.7263 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7574 -0.4038 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7595 -1.6903 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6130 1.4188 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2629 -0.3211 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7430 2.1733 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6403 2.4442 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6342 0.6413 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7464 1.5589 1.9266 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 5 1 0\n 4 2 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 7 11 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 2 0\n 16 14 1 0\n 16 21 1 0\n 17 16 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 1\nM END\n",
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.1769 -3.4454 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0123 -2.3443 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8684 -2.9600 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7545 -1.6106 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3053 -1.0078 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1584 -1.6817 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1454 0.3107 -0.3470 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0255 1.2842 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4825 2.4602 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0595 2.3775 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3577 0.8296 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0164 -1.2962 0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0855 -1.0401 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8099 0.3202 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2274 0.5065 1.7601 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4657 1.0978 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4299 0.5404 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4877 1.7295 -1.3127 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8755 0.8397 -1.4830 F 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5885 2.2115 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9241 2.3606 0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3374 3.4065 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6107 4.1731 -0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1648 -3.9759 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6735 -3.0453 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9468 -3.9626 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5056 -2.6004 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9695 -3.8688 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8122 -2.4783 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3417 -0.7907 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1747 -2.3147 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8020 1.6526 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0899 0.7820 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9100 3.2577 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4253 2.4050 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2553 2.8608 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5991 3.0115 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5968 0.5274 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2126 0.7207 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3962 -1.7248 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7989 -0.5390 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7922 -1.6940 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8238 0.8137 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7126 -0.2709 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4972 2.3658 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8503 3.2502 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2163 1.7088 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0262 2.2839 1.4927 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 5 1 0\n 4 2 1 0\n 5 7 1 0\n 6 5 2 0\n 7 8 1 0\n 7 11 1 0\n 8 9 1 0\n 10 9 1 0\n 11 10 1 0\n 13 12 1 0\n 13 14 1 0\n 14 15 2 0\n 16 14 1 0\n 16 21 1 0\n 17 16 1 0\n 18 17 1 0\n 18 20 1 0\n 19 18 1 0\n 20 21 1 0\n 22 21 1 0\n 23 22 3 0\n 1 24 1 0\n 1 25 1 0\n 1 26 1 0\n 3 27 1 0\n 3 28 1 0\n 3 29 1 0\n 4 30 1 0\n 4 31 1 0\n 8 32 1 0\n 8 33 1 0\n 9 34 1 0\n 9 35 1 0\n 10 36 1 0\n 10 37 1 0\n 11 38 1 0\n 11 39 1 0\n 12 40 1 0\n 13 41 1 0\n 13 42 1 0\n 17 43 1 0\n 17 44 1 0\n 18 45 1 6\n 20 46 1 0\n 20 47 1 0\n 21 48 1 1\nM END\n"
] |
CHEMBL107367::en1_A20:R | CHEMBL107367 | 1 | 12 | 255 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.0182 -3.4745 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0222 -2.6081 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -2.3959 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9931 -1.3558 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4113 -0.9858 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1262 -1.8660 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4409 -1.4061 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0231 -0.5448 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4197 0.2749 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9998 0.1016 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1106 -0.6597 0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9462 -1.2703 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7389 -0.8390 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7780 0.0403 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7202 0.1078 1.2179 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5381 1.0828 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0383 1.6944 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0568 2.6216 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1501 2.6946 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4801 3.4064 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2060 2.5669 -2.1244 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8307 1.4730 -1.4556 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5284 0.2375 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5075 -0.3260 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1299 -1.6171 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9692 -2.2550 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0915 -1.6841 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3931 -0.3787 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5937 0.1821 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8438 1.3151 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7491 -0.7808 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0652 -2.0066 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1817 -2.7508 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9684 -2.6130 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3518 -1.5567 2.4592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3521 -0.5703 1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0632 3.5048 -2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5351 3.4499 -2.6172 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6480 4.3156 -3.9372 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5356 2.0468 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5787 1.2463 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7884 -3.8684 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3539 -3.0049 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6632 -4.2914 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5288 -2.6811 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1207 -2.2493 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1372 -0.1353 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6999 1.0597 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2495 0.5282 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9637 -1.6633 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0089 -0.2042 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6105 -0.4993 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2150 0.8407 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9386 1.7171 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0433 3.1496 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1488 3.9173 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0629 4.2734 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5786 1.9818 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7798 1.8294 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9007 0.2644 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2766 -2.0003 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6578 -3.3432 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8099 -2.4667 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3896 -2.0124 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6117 -3.5612 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4559 -3.1590 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8200 -1.2259 3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9966 0.2662 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6766 4.0978 -3.9831 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4781 2.0401 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6667 0.6152 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.1731 -3.4921 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1172 -2.4702 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3873 -2.5990 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9665 -1.3442 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4343 -1.2430 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2325 -2.0042 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4450 -1.6651 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0788 -0.5671 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2922 0.3503 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9042 -0.0345 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0373 -0.6103 0.8517 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9734 -1.3625 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6733 -0.8483 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0377 0.1023 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6420 0.3216 0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8516 1.2520 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0917 1.7354 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2536 2.5738 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0775 2.7140 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0745 3.7479 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0915 2.7059 -2.6196 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9886 2.0846 -1.7322 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8179 0.8276 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7880 0.0504 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3435 -1.3216 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5301 -1.7287 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5354 -1.0017 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6892 0.2271 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8481 1.1255 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8555 2.3979 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1590 0.4741 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7117 -0.7821 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7627 -1.5101 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4192 -0.8243 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9098 0.3071 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7564 1.0358 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8499 3.6619 -3.5860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8597 3.9718 -3.4794 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1629 3.9672 -4.5700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2970 2.3556 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3787 1.4616 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7111 -3.9583 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4649 -3.0526 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8285 -4.2050 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8460 -2.7498 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3164 -2.3690 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0833 -0.2589 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6911 1.1378 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3771 0.6241 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1111 -1.6231 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9851 -0.1786 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5644 -0.5932 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5062 1.0688 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9476 1.2810 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2639 2.8415 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7285 4.2789 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6045 4.4082 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5855 2.0846 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8026 2.4514 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9222 0.3724 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5541 -1.9492 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4155 -2.6376 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4940 -1.4279 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0167 -1.1822 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2359 -2.1747 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4098 -1.2264 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5569 0.8275 3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3823 1.9265 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2276 3.7595 -4.7844 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1738 2.5251 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6271 1.0705 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.1664 -3.4472 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1904 -2.4789 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4377 -2.2772 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8707 -1.3520 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3535 -0.9867 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0563 -1.8256 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4775 -1.2810 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0993 -0.5030 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3123 0.1819 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9799 -0.2095 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0460 -0.8695 0.8971 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0162 -1.2758 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6056 -0.8208 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7870 0.1670 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5919 0.4376 1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8562 1.4221 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0984 1.9028 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0291 2.6527 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0939 2.9642 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1329 3.9108 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1634 3.1178 -1.9315 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9290 2.1312 -1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6380 0.9305 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2988 0.4186 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0372 -0.7173 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8372 -1.5087 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1412 -0.8946 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5189 0.3702 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8061 0.9813 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0637 2.0542 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8397 -0.1359 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2661 -1.0924 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2257 -2.0496 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9378 -1.6888 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8534 -0.6707 2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7031 0.2780 1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9315 4.2027 -2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1274 4.4522 -2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3781 4.8034 -3.6893 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2835 2.4154 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2502 1.4699 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6932 -4.0353 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4191 -3.0821 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7980 -4.1076 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6108 -2.4396 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9366 -1.9639 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1928 -0.3071 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8097 0.9583 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4727 0.4219 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2095 -1.8108 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8131 -0.2672 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8073 -0.5713 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4579 1.0703 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0751 1.6085 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2939 3.3761 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5343 4.4830 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5261 4.7008 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5488 2.5555 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8333 2.6054 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4938 1.0061 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0825 -1.2855 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7131 -2.4630 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7941 -1.4904 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7239 -1.2980 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4085 -2.8611 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8997 -2.4153 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4783 -0.3270 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4748 1.1744 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4428 4.6571 -3.7487 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3457 2.4339 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5111 0.9617 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.2966 -3.6484 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1024 -2.3737 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3830 -2.4510 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8454 -1.2890 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2633 -1.0071 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3014 -1.8832 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5960 -1.6871 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0370 -0.4901 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2501 0.3053 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8937 0.1172 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1942 -0.8017 1.0646 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8998 -1.4959 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7390 -0.8636 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8591 0.1300 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5805 0.0951 1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7084 1.1141 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7922 1.4943 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2298 2.2593 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2399 2.6099 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3501 3.6467 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5603 2.6045 -1.4416 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2095 2.1480 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0886 0.8725 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9618 -0.1647 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9266 -1.1306 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5351 -1.4836 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3470 -0.5501 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7556 0.5237 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5920 1.4249 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7977 2.6394 1.9047 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7226 0.9021 2.9223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4926 -0.4138 2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3746 -0.6491 3.1797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7264 -0.1950 4.4162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9761 0.8789 4.8579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0666 1.4301 4.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6296 3.6153 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5837 3.9486 -1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2784 3.8736 -3.3851 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3472 2.3169 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3339 1.5008 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7991 -4.0232 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4652 -2.9632 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6391 -4.2817 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7344 -2.8506 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1698 -2.1508 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1822 -0.1508 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7026 1.3453 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3029 0.7340 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0991 -1.7710 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9903 -0.4646 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7222 -0.6326 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2600 0.9797 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5317 1.2170 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1802 2.6049 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7600 4.3477 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9167 4.1121 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1738 1.9247 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0148 2.8149 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5344 0.2278 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2156 -1.9344 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2981 -2.6075 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1665 -1.0415 2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1197 -0.6789 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0265 -1.8492 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5872 -0.6398 5.1045 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1020 1.4045 5.7077 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4840 2.3001 4.3830 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3636 3.6494 -3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0017 2.6391 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3458 1.1144 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.2193 -3.6179 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1324 -2.3019 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1832 -2.4240 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8540 -1.3322 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5054 -0.9839 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2553 -1.8642 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4500 -1.5462 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0741 -0.5314 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3066 0.3356 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7766 0.0071 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2265 -0.4853 0.7251 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8984 -1.1415 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7490 -1.0234 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8216 -0.0132 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5445 0.4371 1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5929 1.0524 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9792 1.5786 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0895 2.4216 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2814 2.6709 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4717 3.4344 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4184 2.7599 -1.9131 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9679 1.6117 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2512 0.3750 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2155 -0.2101 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9013 -1.3652 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6071 -2.2292 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7643 -1.8242 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1144 -0.4043 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3034 0.0009 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4252 1.1238 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1940 -1.0557 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6254 -2.1773 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7743 -3.0972 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1120 -2.7305 2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8014 -1.6837 3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6634 -0.8997 2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3587 3.5443 -2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7490 3.4944 -2.0984 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1010 4.1865 -3.6518 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3662 2.2425 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4551 1.4486 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8387 -3.9926 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2927 -2.9608 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9241 -4.2439 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7744 -2.7526 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1924 -2.2548 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2747 -0.1398 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9205 1.2730 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3250 0.5495 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1304 -1.7389 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9478 -0.1140 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6341 -0.6533 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3519 0.8353 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6394 1.3290 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0180 2.9216 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8950 4.1002 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8383 4.2477 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9000 2.2241 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6621 1.9692 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7966 0.5340 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2324 -1.7088 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2564 -3.3136 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2108 -2.3840 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2891 -2.2066 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9168 -3.7428 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7744 -3.4239 2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1386 -1.6192 4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4636 -0.0067 3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1056 4.1547 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4666 2.3320 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5644 1.0449 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.2389 -3.5723 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0617 -2.4240 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3313 -2.4928 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0265 -1.3148 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3518 -1.0158 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1695 -1.7379 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4601 -1.5225 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8927 -0.4552 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3258 0.2802 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9796 -0.0733 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1977 -0.6304 0.8541 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8974 -1.3646 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7253 -0.9149 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0787 0.0719 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7580 0.5863 1.2874 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9934 1.4359 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2755 2.1591 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5133 3.1238 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8388 3.5365 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5474 4.7291 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5972 3.9562 -1.6138 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5480 3.2118 -1.1712 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4527 1.7987 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4290 0.9473 -1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3403 -0.1952 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3867 -0.9174 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3536 -0.4344 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3831 0.8714 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6167 1.6589 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3703 2.8241 0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7535 0.8501 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3570 0.2231 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4474 -0.5934 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1907 -0.4549 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5097 0.3970 2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2635 1.0727 1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3607 5.2527 -2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5631 5.3486 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7370 5.9874 -3.0922 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9433 2.9195 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2912 1.6324 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7772 -4.0081 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2973 -3.1121 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9267 -4.1807 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6961 -2.6651 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1862 -2.0535 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0274 -0.0678 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7260 1.4020 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2682 0.5417 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0383 -1.6286 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1356 -0.4281 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6938 -0.2622 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4708 1.0852 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3228 2.1345 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7753 3.7532 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1226 4.9841 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9578 5.4603 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9624 3.4756 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2368 3.5576 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6566 1.6015 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5694 -0.7725 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3698 -2.0926 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1531 -0.7760 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7767 0.2101 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0147 -1.0888 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1449 -0.7659 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0328 0.4804 3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8910 1.5890 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6896 5.6596 -3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9569 3.0467 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5018 1.2290 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.2219 -3.5745 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1785 -2.2274 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3474 -2.4259 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8992 -1.3016 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3332 -1.0696 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1979 -1.9420 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6136 -1.4704 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1281 -0.4249 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2159 0.4724 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8801 0.1172 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2261 -0.6907 0.8412 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9247 -1.4356 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7923 -0.9593 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8026 -0.0027 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6790 0.2016 1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7594 0.9736 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9749 1.7194 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1767 2.6659 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2864 2.7921 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4330 3.7382 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1948 2.9409 -1.9883 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1684 1.9183 -1.1962 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7658 0.6596 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7628 -0.0553 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4443 -1.4403 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1669 -2.0714 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2043 -1.1121 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4135 0.0726 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2697 0.9573 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4545 2.0677 1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5537 0.0377 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2597 -0.8924 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3264 -1.5982 1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5092 -1.1552 3.1327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8795 -0.2397 3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9158 0.4043 3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2043 3.7468 -2.7286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2705 3.8366 -2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6516 4.5047 -3.6303 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4043 2.1465 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5556 1.4105 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8210 -3.9518 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4108 -2.9261 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7687 -4.1519 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7821 -2.6949 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0736 -2.2665 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2361 -0.0502 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7016 1.2059 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3058 0.6448 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0926 -1.6618 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9770 -0.1154 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6632 -0.4982 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4585 0.8497 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0087 1.5666 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0935 2.9370 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8121 4.1542 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8999 4.4541 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6147 2.0974 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9199 2.3041 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2214 0.3655 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8956 -1.9640 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0283 -3.0531 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6719 -1.5407 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9554 -1.2485 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6594 -2.3828 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3003 -1.7594 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1641 0.0767 4.6394 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2384 1.4210 3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6001 4.2155 -3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1407 2.4914 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7134 0.8674 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.1943 -3.4445 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0560 -2.4705 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4083 -2.3837 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9339 -1.4267 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4582 -1.1032 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2893 -1.8664 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5839 -1.4985 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0375 -0.3935 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2980 0.2823 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0220 -0.0818 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0170 -0.6481 0.9302 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9839 -1.3311 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7073 -0.9281 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7508 0.0289 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5210 0.2021 1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6716 0.8725 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9521 1.6247 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2349 2.3303 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3353 2.5294 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4741 3.2091 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1310 2.4122 -2.4892 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9319 1.2952 -1.8594 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1817 -0.0378 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0236 -0.3567 -2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5845 -1.8247 -2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4029 -2.5971 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6396 -2.2403 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2905 -0.9032 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5950 -0.6525 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7643 0.4285 -0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5209 -1.9324 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5046 -2.7151 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7009 -3.6702 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5324 -3.7815 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3191 -2.9353 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4439 -1.8985 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1373 3.2921 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2155 3.1017 -3.2513 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4780 4.1483 -4.0911 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6583 1.7431 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5034 0.8590 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6986 -4.0652 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3699 -2.9538 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6655 -4.1017 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7288 -2.7041 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9177 -2.1833 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2199 -0.1465 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6024 1.2754 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4922 0.6479 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1943 -1.8297 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0337 -0.1758 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7531 -0.4259 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4316 0.9521 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8744 1.5851 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0539 2.9542 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2439 3.5032 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0269 4.0863 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2068 2.0187 -3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8653 1.5439 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3517 0.2091 -2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5016 -2.0236 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0899 -3.6207 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5623 -3.1778 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9040 -2.6724 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8081 -4.3228 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1999 -4.5168 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0735 -2.9510 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2596 -0.9392 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3805 4.4325 -4.1168 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6191 1.7682 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9048 0.4048 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.2177 -3.5145 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1266 -2.4461 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4185 -2.3928 -0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8780 -1.3849 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3500 -1.0910 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3339 -1.8089 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4757 -1.5847 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9028 -0.4928 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2607 0.2657 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8237 0.0236 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0499 -0.6684 0.9817 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9059 -1.2430 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8162 -0.8398 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9906 -0.0314 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5903 0.0833 1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6731 1.0786 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8313 1.6518 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1177 2.7943 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2315 2.8162 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1551 3.7331 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3139 2.9737 -2.0285 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0214 1.9692 -1.4179 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6157 0.8214 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3544 0.1014 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1695 -1.1533 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0733 -1.9940 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2534 -1.5900 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6836 -0.3288 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9861 0.2402 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2791 1.4296 -0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9248 -0.9146 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2690 -1.5829 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4334 -2.4730 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2531 -2.5470 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0793 -1.7091 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0553 -0.7756 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9765 4.1540 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1763 4.1312 -2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4730 4.8755 -3.4372 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5840 2.0032 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4671 1.0671 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8151 -4.1749 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1921 -3.0645 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6679 -4.0548 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7118 -2.5877 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0420 -2.1023 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2743 -0.2825 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7350 1.1591 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4547 0.5711 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2576 -1.7524 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9172 -0.2633 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8269 -0.6317 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3378 0.9734 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7819 1.6492 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2478 3.3002 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9089 4.0375 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6932 4.5194 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4710 2.5946 -2.7351 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7872 2.3408 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4758 0.8567 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1894 -1.5342 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8296 -3.0056 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0603 -2.4337 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5768 -1.4252 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3831 -3.1501 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0978 -3.2450 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7653 -1.7471 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9389 -0.1680 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4592 4.7286 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4791 2.0906 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8220 0.4292 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.1446 -3.5615 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0961 -2.3773 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4956 -2.4392 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9378 -1.4308 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4084 -1.1360 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1454 -1.6775 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5129 -1.4516 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0140 -0.5430 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4846 0.2835 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1862 0.0271 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2479 -0.6009 0.9235 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9339 -1.3147 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6446 -0.8780 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9069 -0.0979 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5243 0.1837 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5806 0.8107 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6943 1.4138 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3241 1.9930 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3966 2.2952 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6132 3.2980 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5908 1.9832 -2.0903 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4479 1.3785 -1.0097 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2960 0.2082 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2314 -0.7032 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1002 -1.7983 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9842 -2.1571 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9962 -1.4051 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2942 -0.1414 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3678 0.5868 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4090 1.8691 0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6214 -0.0836 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1277 -1.2216 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2607 -1.6814 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9419 -1.2776 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4112 -0.1739 2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3627 0.5251 2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3709 2.8142 -3.1038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5595 2.9670 -2.9455 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6859 3.0006 -4.0243 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5721 1.8245 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5151 1.2031 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6651 -3.9720 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5238 -3.0648 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8495 -4.2017 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7382 -2.6285 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2071 -2.0096 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1417 -0.1458 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8354 1.0828 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3682 0.6063 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1399 -1.7252 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9329 -0.0433 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5221 -0.5709 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2916 0.8035 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5242 1.1658 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1846 2.5144 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2594 3.6138 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0921 3.6107 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9739 1.2106 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2731 1.8595 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3913 -0.3267 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0868 -2.3998 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7898 -3.2456 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9336 -1.7104 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5293 -1.6789 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6259 -2.7872 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0\n -10.7860 -1.7314 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9833 0.3538 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0037 1.4138 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6811 2.7704 -4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5597 2.2843 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6263 0.8571 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.1498 -3.3928 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1451 -2.2687 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3945 -2.3869 -0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9556 -1.2494 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4265 -1.0472 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0009 -1.8006 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5604 -1.4395 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1102 -0.4161 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3449 0.3502 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0130 -0.0018 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1094 -0.5579 0.9879 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8747 -1.2817 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6256 -0.8702 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9401 -0.0069 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4478 0.1558 1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6170 1.0478 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9608 1.6585 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0406 2.3322 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3823 2.4278 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5005 3.2611 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1559 2.3264 -2.5086 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6088 1.0960 -2.0928 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0369 -0.0565 -2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7051 -0.2584 -2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9867 -1.6761 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7679 -2.4830 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8700 -2.3932 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6288 -1.1897 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9032 -1.0860 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3985 -0.1053 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8088 -2.0939 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0047 -3.1719 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6965 -4.2897 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4123 -4.6534 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3194 -3.6439 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4264 -2.4552 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3559 3.3095 -3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5224 2.8751 -2.8388 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9188 4.0828 -3.8840 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4828 1.7954 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5444 0.9827 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8316 -4.0157 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5245 -2.9338 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7014 -4.1288 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7557 -2.7028 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1631 -2.1882 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0921 -0.1999 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7795 1.1269 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3289 0.8280 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1441 -1.6665 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9887 -0.1364 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7532 -0.4408 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2332 0.9024 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0129 1.5194 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1299 2.7648 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1825 3.3888 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1441 3.9003 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4594 2.1001 -3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4698 1.0807 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1229 0.5901 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0548 -1.6150 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1835 -3.4870 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4343 -3.3092 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2815 -2.9252 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9604 -5.0576 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2852 -5.4492 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8864 -3.9483 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4376 -1.9621 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8830 4.3317 -4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7032 1.7977 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7531 0.5064 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n",
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.1436 -3.5415 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0927 -2.4185 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4149 -2.4172 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8044 -1.3173 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4381 -0.9011 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1652 -1.8859 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4566 -1.4239 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9150 -0.5749 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1577 0.3698 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0166 -0.0127 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1861 -0.8115 0.9468 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0162 -1.3093 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7283 -0.8438 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9004 -0.2763 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5271 0.0158 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5879 0.4618 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5486 0.6650 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6260 1.2356 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7487 1.5416 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0506 1.9251 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9521 0.9244 -2.0057 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.4727 0.1808 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0252 -0.9114 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7925 -1.4804 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3794 -2.7202 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9413 -3.1044 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1146 -2.5636 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8201 -1.5443 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8180 -0.8119 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1528 0.2879 1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6911 -1.5058 2.3541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1074 -2.8922 2.1571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9789 -3.6988 2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5979 -3.0748 3.9953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2586 -1.8746 4.2224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4936 -0.8237 3.4732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1183 1.3155 -2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2265 1.5444 -2.4741 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5417 1.6609 -3.9682 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7383 1.2390 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6549 0.7643 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7692 -3.9826 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4120 -3.0406 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8290 -4.3174 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8692 -2.6604 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0149 -2.1679 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1725 -0.1729 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8035 1.3183 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4526 0.7787 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3113 -1.6882 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9185 -0.2087 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4087 -1.0228 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1964 0.6218 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3025 0.5151 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6183 1.3927 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5005 2.8345 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7275 2.4187 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1978 0.1159 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3663 0.5645 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2482 -1.1826 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4483 -3.2309 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7197 -3.9020 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7133 -2.9002 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5208 -3.3187 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1121 -4.6982 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1005 -3.5034 4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7257 -1.1742 5.1375 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0058 0.0776 3.6561 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5465 1.6474 -4.3090 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6697 1.6676 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5961 0.7911 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 12 2 0\n 3 2 1 0\n 3 4 1 0\n 4 11 2 0\n 5 4 1 0\n 5 10 1 0\n 6 5 2 0\n 7 6 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 2 0\n 12 11 1 0\n 12 13 1 0\n 14 15 1 0\n 14 13 1 0\n 16 15 1 0\n 16 41 1 0\n 17 16 2 0\n 18 17 1 0\n 18 19 2 0\n 19 40 1 0\n 20 19 1 0\n 21 20 1 0\n 21 22 1 0\n 22 23 1 0\n 23 28 2 0\n 24 25 2 0\n 24 23 1 0\n 25 26 1 0\n 26 27 2 0\n 28 27 1 0\n 28 29 1 0\n 29 30 2 0\n 29 31 1 0\n 31 36 2 0\n 32 33 2 0\n 32 31 1 0\n 33 34 1 0\n 34 35 2 0\n 36 35 1 0\n 37 38 2 0\n 37 21 1 0\n 39 37 1 0\n 40 41 2 0\n 1 42 1 0\n 1 43 1 0\n 1 44 1 0\n 6 45 1 0\n 7 46 1 0\n 8 47 1 0\n 9 48 1 0\n 10 49 1 0\n 13 50 1 0\n 13 51 1 0\n 14 52 1 0\n 14 53 1 0\n 17 54 1 0\n 18 55 1 0\n 20 56 1 0\n 20 57 1 0\n 21 58 1 6\n 22 59 1 0\n 24 60 1 0\n 25 61 1 0\n 26 62 1 0\n 27 63 1 0\n 32 64 1 0\n 33 65 1 0\n 34 66 1 0\n 35 67 1 0\n 36 68 1 0\n 39 69 1 0\n 40 70 1 0\n 41 71 1 0\nM END\n"
] |
CHEMBL1064::en3_A8:S;A10:R;A16:S;A18:S;A21:R;A23:S;A29:S | CHEMBL1064 | 3 | 4 | 267 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -3.3258 4.4014 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6092 2.8774 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6706 1.9804 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6676 2.2271 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0093 1.7911 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2415 0.5934 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3387 0.5289 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8432 -0.3836 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2985 -1.6212 0.6197 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5449 -2.4807 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2321 -3.8464 1.1477 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1864 -4.9049 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7592 -4.2142 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0112 -3.4353 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5027 -4.1166 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1196 -3.2154 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9969 -1.9363 -1.1933 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1389 -1.0125 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1166 -1.1520 -0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4064 -1.0042 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7431 -0.0383 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6503 1.2905 0.6773 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8804 2.1363 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4661 3.6263 0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6387 4.4574 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4438 4.3123 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3246 3.3772 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4460 3.7705 2.2493 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4833 2.0614 1.6604 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3331 -2.0692 -0.2203 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4710 5.0218 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3785 4.8498 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0768 4.1692 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6575 3.1655 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0886 2.6319 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7795 2.7486 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3180 1.3252 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3318 2.8373 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7873 1.7193 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3753 2.6725 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1307 0.8983 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1165 -1.3394 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5408 -2.0985 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9342 -2.8197 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4601 -3.7340 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6079 -5.4999 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9853 -4.5077 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6712 -5.9057 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5582 -5.4064 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5886 -4.8614 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3076 -3.5615 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3045 -1.8831 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5173 -0.7938 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8130 -1.7169 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7363 -0.1846 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6803 -0.1273 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5528 -0.5121 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8249 -1.9961 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0672 -0.0505 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4524 -0.4906 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2035 1.4441 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1767 2.2271 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4465 1.7206 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3402 3.7068 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7871 4.5868 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1584 4.5105 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0256 5.1687 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6622 -2.0291 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 6 1 0\n 3 2 1 0\n 4 3 1 0\n 5 3 1 0\n 6 7 2 0\n 8 9 1 0\n 8 6 1 0\n 9 10 1 0\n 10 11 1 0\n 12 11 1 0\n 13 11 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 19 30 1 0\n 19 20 1 0\n 21 20 1 0\n 22 21 1 0\n 22 29 1 0\n 23 22 1 0\n 24 23 1 0\n 24 26 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 2 0\n 29 27 1 0\n 30 14 1 0\n 30 9 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 34 1 0\n 2 35 1 0\n 4 36 1 0\n 4 37 1 0\n 4 38 1 0\n 5 39 1 0\n 5 40 1 0\n 5 41 1 0\n 9 42 1 1\n 10 43 1 0\n 10 44 1 0\n 11 45 1 1\n 12 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 0\n 15 50 1 0\n 16 51 1 0\n 17 52 1 6\n 18 53 1 0\n 18 54 1 0\n 18 55 1 0\n 19 56 1 6\n 20 57 1 0\n 20 58 1 0\n 21 59 1 0\n 21 60 1 0\n 22 61 1 6\n 23 62 1 0\n 23 63 1 0\n 24 64 1 6\n 25 65 1 0\n 26 66 1 0\n 26 67 1 0\n 30 68 1 6\nM END\n",
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -3.1490 4.4105 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4393 3.1496 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6506 1.9969 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7679 2.1667 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0305 1.6669 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1489 0.6496 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2057 0.4838 2.0148 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8047 -0.2834 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3792 -1.6770 0.7212 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8607 -2.5091 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2379 -3.6239 1.3715 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4122 -4.7773 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0082 -4.2244 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0839 -3.6520 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2075 -4.2858 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8415 -3.5526 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6086 -2.2150 -1.8428 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7197 -1.5348 -2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7482 -1.5073 -0.7421 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5694 -0.9818 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7277 -0.2017 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7738 1.0592 -0.4538 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.9999 1.6940 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8626 2.8080 -1.3407 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2296 3.6173 -1.4773 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8650 3.8936 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6873 3.1973 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7950 3.8026 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6888 1.7409 0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3677 -2.1348 -0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4360 4.8752 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2592 4.9201 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0354 4.3006 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3190 3.1530 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2199 2.6282 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8911 2.4703 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5694 1.3789 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1660 2.9012 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9112 1.7641 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2121 2.6414 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0187 0.8529 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0335 -1.3552 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5216 -1.9146 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1330 -2.7110 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2302 -3.4508 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6857 -5.0574 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1499 -4.3622 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9202 -5.6146 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4782 -5.1592 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3465 -5.2373 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7513 -4.1045 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7782 -2.2836 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3868 -1.0558 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1606 -2.3012 -3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2105 -0.7162 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7416 -0.4016 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8710 -0.6071 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8674 -2.1294 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1132 0.0193 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6184 -0.9607 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6344 0.6364 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5285 1.9928 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8383 1.0902 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5252 2.7327 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4122 3.9082 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3665 4.2962 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4008 4.2564 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0010 -2.3486 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 6 1 0\n 3 2 1 0\n 4 3 1 0\n 5 3 1 0\n 6 7 2 0\n 8 9 1 0\n 8 6 1 0\n 9 10 1 0\n 10 11 1 0\n 12 11 1 0\n 13 11 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 19 30 1 0\n 19 20 1 0\n 21 20 1 0\n 22 21 1 0\n 22 29 1 0\n 23 22 1 0\n 24 23 1 0\n 24 26 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 2 0\n 29 27 1 0\n 30 14 1 0\n 30 9 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 34 1 0\n 2 35 1 0\n 4 36 1 0\n 4 37 1 0\n 4 38 1 0\n 5 39 1 0\n 5 40 1 0\n 5 41 1 0\n 9 42 1 1\n 10 43 1 0\n 10 44 1 0\n 11 45 1 1\n 12 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 0\n 15 50 1 0\n 16 51 1 0\n 17 52 1 6\n 18 53 1 0\n 18 54 1 0\n 18 55 1 0\n 19 56 1 6\n 20 57 1 0\n 20 58 1 0\n 21 59 1 0\n 21 60 1 0\n 22 61 1 6\n 23 62 1 0\n 23 63 1 0\n 24 64 1 6\n 25 65 1 0\n 26 66 1 0\n 26 67 1 0\n 30 68 1 6\nM END\n",
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -3.1340 4.2677 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6630 3.1230 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6572 1.9812 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5404 2.1506 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0448 1.9985 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6946 0.5623 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7610 0.4847 2.1080 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3247 -0.3725 0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1944 -1.8603 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5065 -2.4349 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4201 -3.6406 1.3661 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.9016 -4.5453 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2238 -4.4642 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3834 -3.9309 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1606 -4.8722 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6570 -4.4436 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8082 -2.9956 -1.5566 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0502 -2.6389 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1964 -1.9016 -0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6768 -1.9202 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4256 -1.6525 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6912 -0.4574 -0.0172 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1558 -0.1658 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5978 1.0940 -0.8592 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.7447 1.2143 -1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0481 2.3259 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7912 1.9788 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0535 2.9910 0.9999 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3183 0.7341 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4781 -2.5367 -0.3877 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4852 4.8661 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4113 5.1324 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0219 4.3470 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2862 3.1170 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1217 2.7731 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5455 2.2550 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3847 1.2383 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6687 2.9271 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7495 1.9275 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1301 2.8084 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2151 1.0325 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5409 -1.6638 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2526 -1.6992 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9775 -2.4161 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3962 -3.5446 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2815 -4.8844 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5440 -3.9363 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4056 -5.5015 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2431 -5.7543 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1397 -5.8806 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6053 -4.8766 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0272 -2.9625 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7427 -2.1765 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3470 -3.4031 -2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9082 -1.6861 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2089 -1.0506 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1803 -1.1322 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6732 -2.9650 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5593 -1.5494 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8720 -2.5302 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4385 -0.4894 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6320 -0.3425 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6024 -1.2511 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0694 1.0632 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3808 1.4637 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6976 2.2995 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9581 3.0318 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7909 -2.5711 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 6 1 0\n 3 2 1 0\n 4 3 1 0\n 5 3 1 0\n 6 7 2 0\n 8 9 1 0\n 8 6 1 0\n 9 10 1 0\n 10 11 1 0\n 12 11 1 0\n 13 11 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 19 30 1 0\n 19 20 1 0\n 21 20 1 0\n 22 21 1 0\n 22 29 1 0\n 23 22 1 0\n 24 23 1 0\n 24 26 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 2 0\n 29 27 1 0\n 30 14 1 0\n 30 9 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 34 1 0\n 2 35 1 0\n 4 36 1 0\n 4 37 1 0\n 4 38 1 0\n 5 39 1 0\n 5 40 1 0\n 5 41 1 0\n 9 42 1 1\n 10 43 1 0\n 10 44 1 0\n 11 45 1 1\n 12 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 0\n 15 50 1 0\n 16 51 1 0\n 17 52 1 6\n 18 53 1 0\n 18 54 1 0\n 18 55 1 0\n 19 56 1 6\n 20 57 1 0\n 20 58 1 0\n 21 59 1 0\n 21 60 1 0\n 22 61 1 6\n 23 62 1 0\n 23 63 1 0\n 24 64 1 6\n 25 65 1 0\n 26 66 1 0\n 26 67 1 0\n 30 68 1 6\nM END\n",
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -3.2157 4.4363 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5181 2.9488 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5514 2.0721 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7885 2.2426 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0230 1.5936 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1100 0.6609 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9721 0.3866 2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4866 -0.1518 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9628 -1.4948 0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8754 -2.5067 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1247 -3.4655 1.5420 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0541 -5.0216 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0540 -3.9085 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5308 -3.1022 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8080 -3.6737 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2884 -2.9041 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6744 -1.8337 -2.2651 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4708 -1.1511 -3.3033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9323 -0.8775 -1.1428 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8731 -0.2876 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7684 0.8285 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0499 2.0046 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9684 3.0493 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1325 4.2997 -1.6465 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9285 5.3823 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5629 4.7997 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6979 3.7731 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1496 4.0227 1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2311 2.4542 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0625 -2.0463 -0.4974 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4024 4.9009 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4479 5.0762 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1483 4.2719 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5626 3.2328 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1322 2.6912 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8804 2.7054 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6518 1.4123 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2922 3.1106 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6411 1.5818 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5317 2.5033 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1722 0.7962 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3945 -1.0927 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6609 -2.0359 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6048 -2.7523 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7736 -3.2582 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2686 -5.0659 2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0916 -4.7015 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6084 -5.6833 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5761 -4.8214 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5085 -4.4937 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2029 -3.3516 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8635 -2.0198 -2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2693 -0.2876 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9891 -1.7171 -4.0046 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0358 -0.1245 -3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5874 -0.0342 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2835 -0.1452 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5213 -1.2586 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2645 1.0635 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4320 0.5060 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4556 1.6850 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5783 3.2857 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6367 2.7921 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4354 3.9726 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6276 5.7531 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0510 5.2751 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7120 5.3869 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5143 -2.2402 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 6 1 0\n 3 2 1 0\n 4 3 1 0\n 5 3 1 0\n 6 7 2 0\n 8 9 1 0\n 8 6 1 0\n 9 10 1 0\n 10 11 1 0\n 12 11 1 0\n 13 11 1 0\n 14 13 2 0\n 15 14 1 0\n 16 15 2 0\n 17 16 1 0\n 17 19 1 0\n 18 17 1 0\n 19 30 1 0\n 19 20 1 0\n 21 20 1 0\n 22 21 1 0\n 22 29 1 0\n 23 22 1 0\n 24 23 1 0\n 24 26 1 0\n 25 24 1 0\n 26 27 1 0\n 27 28 2 0\n 29 27 1 0\n 30 14 1 0\n 30 9 1 0\n 1 31 1 0\n 1 32 1 0\n 1 33 1 0\n 2 34 1 0\n 2 35 1 0\n 4 36 1 0\n 4 37 1 0\n 4 38 1 0\n 5 39 1 0\n 5 40 1 0\n 5 41 1 0\n 9 42 1 1\n 10 43 1 0\n 10 44 1 0\n 11 45 1 1\n 12 46 1 0\n 12 47 1 0\n 12 48 1 0\n 13 49 1 0\n 15 50 1 0\n 16 51 1 0\n 17 52 1 6\n 18 53 1 0\n 18 54 1 0\n 18 55 1 0\n 19 56 1 6\n 20 57 1 0\n 20 58 1 0\n 21 59 1 0\n 21 60 1 0\n 22 61 1 6\n 23 62 1 0\n 23 63 1 0\n 24 64 1 6\n 25 65 1 0\n 26 66 1 0\n 26 67 1 0\n 30 68 1 6\nM END\n"
] |
CHEMBL1082::en1_A4:S;A5:R;A9:R;A21:R | CHEMBL1082 | 1 | 3 | 271 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.2374 -1.4357 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2948 -0.3912 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6944 -0.1285 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9679 -0.2678 1.4232 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8345 0.9394 0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6174 0.2643 0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5528 1.0250 -0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7351 0.1066 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8669 -1.0096 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0982 1.0955 0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9052 2.4895 0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8762 0.7484 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3321 0.7254 -2.2149 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9956 0.4450 -3.1878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5347 -0.0560 -3.0687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9879 -0.2112 -4.3406 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1333 0.0437 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2369 0.4481 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3114 0.7016 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3583 0.5360 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4205 1.1998 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7420 0.9769 -0.8756 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4144 2.2766 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0614 2.9814 0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6651 2.5778 -0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9851 -2.2295 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9674 -1.4347 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1143 -1.2672 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5122 -0.0196 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1825 0.7762 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2953 -0.9946 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5639 1.4537 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2433 -0.7305 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5595 1.8416 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5441 0.6709 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0089 2.8348 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7858 2.9651 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1199 0.8435 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5062 0.4832 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1544 -0.1782 -4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0402 -0.0773 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7159 0.4926 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2684 1.0371 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3182 3.2788 -0.5259 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 4 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 12 18 1 0\n 12 10 1 0\n 13 12 2 0\n 14 15 2 0\n 14 13 1 0\n 15 17 1 0\n 16 15 1 0\n 17 18 2 0\n 19 21 1 0\n 19 6 1 0\n 20 19 2 0\n 21 5 1 0\n 22 21 1 0\n 22 23 1 0\n 22 2 1 0\n 23 24 2 0\n 25 23 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 3 30 1 0\n 3 31 1 0\n 5 32 1 1\n 6 33 1 6\n 7 34 1 0\n 10 35 1 1\n 11 36 1 0\n 11 37 1 0\n 13 38 1 0\n 14 39 1 0\n 16 40 1 0\n 17 41 1 0\n 18 42 1 0\n 22 43 1 6\n 25 44 1 0\nM END\n",
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.0146 -1.4086 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2680 -0.1767 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6644 -0.0206 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2569 -0.4384 1.4791 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6761 0.4857 1.0114 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5055 -0.2519 0.3111 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7252 0.2152 0.9079 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3904 -0.7014 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1823 -1.7761 1.8604 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9459 -0.1500 1.7241 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2425 1.2455 1.4087 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9987 -1.0932 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8018 -1.1978 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4912 -1.9710 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8698 -2.3495 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8301 -3.4016 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1079 -2.2232 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1152 -1.5202 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2250 0.2090 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8847 0.0858 -2.3046 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1514 0.9491 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4678 0.9330 -0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1860 2.4015 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5054 2.8001 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1415 2.7619 -0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9319 -2.1991 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1031 -1.4598 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0525 -1.3282 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8704 0.0634 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9742 1.0020 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2835 -0.9365 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7235 1.2849 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3984 -1.3057 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1465 1.0923 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1083 -0.1170 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1305 1.9642 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2417 1.4323 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7998 -0.7428 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5834 -2.2995 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4392 -3.5178 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9709 -2.5125 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4270 -1.1467 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6780 0.9012 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7426 3.6893 -0.7091 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 4 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 12 18 1 0\n 12 10 1 0\n 13 12 2 0\n 14 15 2 0\n 14 13 1 0\n 15 17 1 0\n 16 15 1 0\n 17 18 2 0\n 19 21 1 0\n 19 6 1 0\n 20 19 2 0\n 21 5 1 0\n 22 21 1 0\n 22 23 1 0\n 22 2 1 0\n 23 24 2 0\n 25 23 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 3 30 1 0\n 3 31 1 0\n 5 32 1 1\n 6 33 1 6\n 7 34 1 0\n 10 35 1 1\n 11 36 1 0\n 11 37 1 0\n 13 38 1 0\n 14 39 1 0\n 16 40 1 0\n 17 41 1 0\n 18 42 1 0\n 22 43 1 6\n 25 44 1 0\nM END\n",
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.0761 -1.2937 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1667 -0.1629 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5203 0.1985 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5945 -0.5961 1.7343 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8538 0.3016 1.3923 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7088 -0.6389 0.8571 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5151 -0.4820 1.5896 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4717 -1.4404 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1176 -2.4676 1.8116 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8696 -0.7639 2.4220 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7517 0.3678 3.0445 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7359 -1.0179 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3976 -0.7736 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4643 -0.6318 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7296 -1.3150 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4381 -1.3973 -1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0718 -1.8001 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9191 -1.5693 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0753 0.0586 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4223 -0.1505 -1.7547 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8920 0.6712 -0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5418 0.8981 -0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8647 2.2856 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2563 2.9000 0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4913 2.6941 -1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9847 -2.4148 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1188 -1.6293 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2514 -1.4032 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7867 0.1166 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9424 1.2817 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2442 -0.4370 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7208 0.8235 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5904 -1.7275 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0370 0.7221 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9318 -1.4797 3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7045 0.4959 4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7165 0.8446 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4260 0.0042 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1906 -0.2386 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4069 -1.7335 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0127 -2.0335 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3007 -2.0721 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3035 0.7736 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8911 3.8435 -0.9570 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 4 1 0\n 5 4 1 0\n 6 7 1 0\n 6 5 1 0\n 7 8 1 0\n 8 9 2 0\n 8 10 1 0\n 10 11 1 0\n 12 18 1 0\n 12 10 1 0\n 13 12 2 0\n 14 15 2 0\n 14 13 1 0\n 15 17 1 0\n 16 15 1 0\n 17 18 2 0\n 19 21 1 0\n 19 6 1 0\n 20 19 2 0\n 21 5 1 0\n 22 21 1 0\n 22 23 1 0\n 22 2 1 0\n 23 24 2 0\n 25 23 1 0\n 1 26 1 0\n 1 27 1 0\n 1 28 1 0\n 3 29 1 0\n 3 30 1 0\n 3 31 1 0\n 5 32 1 1\n 6 33 1 6\n 7 34 1 0\n 10 35 1 1\n 11 36 1 0\n 11 37 1 0\n 13 38 1 0\n 14 39 1 0\n 16 40 1 0\n 17 41 1 0\n 18 42 1 0\n 22 43 1 6\n 25 44 1 0\nM END\n"
] |
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