| 6dql_ligand |
| RDKit 3D |
|
|
| 159161 0 0 0 0 0 0 0 0999 V2000 |
| 7.1713 -3.0225 -0.1379 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 6.1695 -2.7483 0.9564 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 5.4712 -1.3875 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2487 -1.3097 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7855 -2.9741 2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8949 -1.9984 2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.9697 -2.6648 4.0415 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7973 -2.7237 5.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2700 -0.2829 0.6619 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7374 1.1031 0.5891 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 5.2363 1.4685 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4071 2.5719 -1.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7338 2.1539 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1898 1.7601 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.9779 1.3878 2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.0218 1.6694 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.2242 1.0524 1.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.2582 1.1642 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8414 1.9688 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.3040 0.9013 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.8725 1.7148 -2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.0823 1.1788 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4784 0.4897 -1.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9477 0.6146 -2.8155 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 2.5940 -0.1211 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0499 -0.1805 -4.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9318 -0.0053 -3.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3100 0.6686 -3.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2483 -0.1966 -4.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2193 2.0679 -4.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0839 -0.7752 -1.9009 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8767 -1.6061 -2.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -0.4413 -0.7964 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4972 -1.2984 -2.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8263 -2.6513 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4325 -4.0281 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5948 -4.7766 -2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8943 -3.9475 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3589 0.4461 -1.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5643 1.0993 -0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.8829 0.3542 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0594 -0.4117 0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7024 1.2345 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4865 2.5645 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6039 3.7947 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5898 2.5349 -2.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0334 0.7198 1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3324 0.2421 2.4537 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.8027 0.5239 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1455 0.9626 3.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3260 0.7406 3.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8604 2.2112 3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9865 3.2192 3.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7292 2.4630 4.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7007 0.1578 1.8628 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1380 0.0319 2.1325 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -7.7128 -0.9100 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9994 -1.3666 0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8693 1.3761 2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8028 2.2834 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6937 2.1125 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8814 3.3401 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6556 2.9763 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8523 4.2080 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7389 4.0251 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.0225 -1.2546 1.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.8517 -1.9958 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -11.3591 -1.5829 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -12.2511 -2.3801 0.0886 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| -9.5412 -3.4958 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.1481 -4.4007 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.8871 -3.8934 -2.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.6063 -5.8279 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.4693 -0.4585 1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0078 -2.4182 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5011 -4.0007 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7316 -2.9036 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3995 -3.5119 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1597 -4.0071 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9829 -2.9069 3.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.5546 -1.8061 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4784 -1.0387 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3423 -2.9134 6.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0779 -3.5366 5.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2637 -1.7730 5.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2726 -0.3522 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8316 1.1401 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4948 2.2920 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5960 3.1394 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7655 1.3548 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.0135 0.7946 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9212 2.4364 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.2665 0.5261 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.7328 1.9658 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.8800 1.0054 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2287 -0.3365 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7676 1.6723 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0774 -1.0621 -3.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4722 -0.0100 -4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7618 0.7328 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2491 0.2443 -4.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3454 -1.2015 -4.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8768 -0.2942 -5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7482 2.0433 -5.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6287 2.7427 -3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2156 2.5100 -4.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3287 -0.4388 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9103 -2.0886 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2140 -2.8246 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3288 -2.2560 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3994 -4.6242 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4591 -4.8255 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6382 -4.3017 -3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9505 -5.8061 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0166 -3.3954 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3025 -4.9512 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4987 -3.4554 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4477 0.5517 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2071 2.0877 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2907 1.1434 -2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4101 0.4067 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9695 2.6755 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2146 4.6991 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0154 3.7007 -3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9103 3.9566 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2508 1.6725 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1559 2.4740 -3.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1987 3.4397 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7529 1.2590 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2540 -0.8562 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7258 0.5527 4.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4318 0.1052 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4461 2.3837 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5963 4.2409 3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7401 3.1486 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4798 3.0576 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0672 2.3093 5.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3524 3.4855 4.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1118 1.7834 4.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3788 -0.4242 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2245 -0.5007 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4702 1.9228 3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.9246 1.2157 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.4419 1.3191 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2023 3.5004 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.3595 2.8339 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1544 5.0355 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7269 4.7031 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.6280 -0.6281 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.5621 -1.5986 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4535 -3.6324 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.8794 -3.8672 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -11.2349 -4.4643 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.2643 -4.6077 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.3912 -2.9398 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.8129 -3.7585 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.7762 -6.2011 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.1186 -6.5107 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5322 -5.8706 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 2 3 1 0 |
| 2 5 1 0 |
| 3 4 2 0 |
| 3 9 1 0 |
| 5 6 1 0 |
| 6 7 1 0 |
| 7 8 1 0 |
| 9 10 1 0 |
| 10 11 1 0 |
| 10 13 1 0 |
| 11 12 2 0 |
| 11 23 1 0 |
| 13 14 1 0 |
| 14 15 2 0 |
| 14 16 1 0 |
| 15 17 1 0 |
| 16 18 2 0 |
| 16 19 1 0 |
| 17 18 1 0 |
| 18 20 1 0 |
| 19 21 2 0 |
| 20 22 2 0 |
| 21 22 1 0 |
| 23 24 1 0 |
| 24 25 1 0 |
| 24 27 1 0 |
| 25 26 2 0 |
| 25 31 1 0 |
| 27 28 1 0 |
| 28 29 1 0 |
| 28 30 1 0 |
| 31 32 1 0 |
| 32 33 1 0 |
| 32 35 1 0 |
| 33 34 2 0 |
| 33 39 1 0 |
| 35 36 1 0 |
| 36 37 1 0 |
| 36 38 1 0 |
| 39 40 1 0 |
| 40 41 1 0 |
| 40 43 1 0 |
| 41 42 2 0 |
| 41 47 1 0 |
| 43 44 1 0 |
| 44 45 1 0 |
| 44 46 1 0 |
| 47 48 1 0 |
| 48 49 1 0 |
| 48 51 1 0 |
| 49 50 2 0 |
| 49 55 1 0 |
| 51 52 1 0 |
| 52 53 1 0 |
| 52 54 1 0 |
| 55 56 1 0 |
| 56 57 1 0 |
| 56 59 1 0 |
| 57 58 2 0 |
| 57 66 1 0 |
| 59 60 1 0 |
| 60 61 2 0 |
| 60 62 1 0 |
| 61 63 1 0 |
| 62 64 2 0 |
| 63 65 2 0 |
| 64 65 1 0 |
| 66 67 1 0 |
| 67 68 1 0 |
| 67 70 1 0 |
| 68 69 1 0 |
| 68 74 2 0 |
| 70 71 1 0 |
| 71 72 1 0 |
| 71 73 1 0 |
| 1 75 1 0 |
| 1 76 1 0 |
| 1 77 1 0 |
| 2 78 1 6 |
| 5 79 1 0 |
| 5 80 1 0 |
| 6 81 1 0 |
| 6 82 1 0 |
| 8 83 1 0 |
| 8 84 1 0 |
| 8 85 1 0 |
| 9 86 1 0 |
| 10 87 1 1 |
| 13 88 1 0 |
| 13 89 1 0 |
| 15 90 1 0 |
| 17 91 1 0 |
| 19 92 1 0 |
| 20 93 1 0 |
| 21 94 1 0 |
| 22 95 1 0 |
| 23 96 1 0 |
| 24 97 1 6 |
| 27 98 1 0 |
| 27 99 1 0 |
| 28100 1 0 |
| 29101 1 0 |
| 29102 1 0 |
| 29103 1 0 |
| 30104 1 0 |
| 30105 1 0 |
| 30106 1 0 |
| 31107 1 0 |
| 32108 1 6 |
| 35109 1 0 |
| 35110 1 0 |
| 36111 1 0 |
| 37112 1 0 |
| 37113 1 0 |
| 37114 1 0 |
| 38115 1 0 |
| 38116 1 0 |
| 38117 1 0 |
| 39118 1 0 |
| 40119 1 1 |
| 43120 1 0 |
| 43121 1 0 |
| 44122 1 0 |
| 45123 1 0 |
| 45124 1 0 |
| 45125 1 0 |
| 46126 1 0 |
| 46127 1 0 |
| 46128 1 0 |
| 47129 1 0 |
| 48130 1 6 |
| 51131 1 0 |
| 51132 1 0 |
| 52133 1 0 |
| 53134 1 0 |
| 53135 1 0 |
| 53136 1 0 |
| 54137 1 0 |
| 54138 1 0 |
| 54139 1 0 |
| 55140 1 0 |
| 56141 1 1 |
| 59142 1 0 |
| 59143 1 0 |
| 61144 1 0 |
| 62145 1 0 |
| 63146 1 0 |
| 64147 1 0 |
| 65148 1 0 |
| 66149 1 0 |
| 67150 1 6 |
| 70151 1 0 |
| 70152 1 0 |
| 71153 1 0 |
| 72154 1 0 |
| 72155 1 0 |
| 72156 1 0 |
| 73157 1 0 |
| 73158 1 0 |
| 73159 1 0 |
| M CHG 2 1 1 69 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
