| 5zk5_ligand |
| RDKit 3D |
|
|
| 246247 0 0 0 0 0 0 0 0999 V2000 |
| -2.1020 7.7526 3.6337 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -0.8847 6.9073 3.3388 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -0.3626 7.2799 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9994 8.0977 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2988 5.4477 3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7899 6.6773 1.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2842 6.9343 0.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 2.0405 5.7468 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7514 5.8973 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1525 8.2126 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5158 8.1025 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5096 9.1751 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8435 9.2877 -1.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1430 8.3688 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0114 7.0725 -1.9347 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 5.6054 8.7918 -3.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8257 4.5058 0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1779 3.3050 -0.6979 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 3.6857 3.1967 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0882 2.6028 -2.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3318 3.1469 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1519 3.3007 -1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7978 4.5088 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8802 2.2621 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1334 4.6993 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2265 2.4378 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8331 3.6652 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1278 3.9065 -0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5853 3.6654 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0307 3.4645 -0.3492 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 6.8686 3.7167 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9444 4.3131 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6172 4.3522 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7282 4.6151 -2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3887 3.1482 2.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2961 3.0805 3.2643 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 6.8119 1.9468 4.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7634 2.0274 5.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5721 4.4692 3.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8352 4.9113 5.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3206 5.0112 5.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6020 4.4202 6.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8315 4.5892 7.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5915 5.6017 7.9153 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 4.2897 3.7837 8.3616 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5127 0.7809 3.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8883 -0.3520 4.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 6.1427 -1.6214 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4319 -1.5258 2.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3602 -0.1202 4.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8179 0.0723 5.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4637 1.4952 6.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2857 2.3609 5.1455 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 3.3854 1.7493 7.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8455 -2.8169 3.9754 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8248 -4.0867 3.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 4.5504 -4.0422 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4766 -4.6236 1.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7299 -5.2887 4.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9159 -6.6362 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3343 -6.8504 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2643 -6.1112 3.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5274 -7.9486 2.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4859 -3.4152 2.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3851 -2.7794 2.2202 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.2342 -3.7121 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2444 -4.9355 1.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8453 -1.6954 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6056 -1.8630 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2008 -0.6478 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1790 -3.1289 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1208 -3.0198 1.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9915 -3.6662 0.6848 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.3365 -2.7482 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1536 -1.5304 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1652 -3.9661 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9901 -2.7785 2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0310 -3.3144 3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1771 -1.6907 2.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4821 -3.7102 -3.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8115 -3.3908 -1.6258 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1835 -3.9041 -5.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6866 -2.7739 -2.9784 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.2006 -2.7122 -3.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6185 -1.9803 -4.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9509 -1.2084 -6.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1305 -1.8748 -4.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3808 -1.4010 -3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6830 -4.1617 -3.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7672 -4.6315 -4.2906 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -5.9906 -3.7874 -3.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0640 -4.2486 -3.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0027 -6.1383 -4.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7319 -6.7463 -5.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1267 -6.8842 -5.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0217 -7.1582 -6.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7966 -7.4273 -6.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6881 -7.7038 -7.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0722 -7.8390 -7.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7263 -2.4202 -3.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7860 -1.4264 -3.5649 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -7.4518 -1.5723 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4451 -0.9378 -1.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8333 -1.3658 -4.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2585 -0.8372 -5.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2759 -0.8823 -7.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.1857 -1.6984 -7.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0703 0.0170 -8.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7787 -2.4058 -1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5344 -3.0480 -0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -7.4624 -2.1537 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1464 -2.5606 2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9981 -4.4582 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0648 -5.3052 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5910 -6.7040 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6077 -6.6817 2.2804 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4087 -7.7061 3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0422 -8.8777 2.9995 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -5.5667 -7.5588 4.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8742 8.7495 3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4955 7.6170 4.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8355 7.5720 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1343 7.1662 4.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0370 5.1994 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4405 4.7863 3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7362 5.2121 4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3796 6.1339 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4037 7.0796 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2986 8.4334 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6096 9.0769 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9649 7.1183 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3619 8.2060 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4566 9.0488 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1157 10.1547 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9920 10.2415 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3253 6.3785 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3689 6.6420 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7574 9.7713 -3.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8067 8.1184 -4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9148 4.4371 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9489 2.4658 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6475 3.8631 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5124 2.1634 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2690 5.3106 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4049 1.3015 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6352 5.6305 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7686 1.6157 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5562 3.0660 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2628 3.4807 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1595 2.4088 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9111 5.3402 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5232 3.8900 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3358 3.7464 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8042 2.3305 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2610 2.7236 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6403 4.4965 4.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4346 5.2608 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2107 5.9087 5.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1200 4.2641 5.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9732 4.4914 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9850 6.0479 4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9062 3.6744 5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6903 5.7835 8.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0242 6.2358 7.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8259 2.9094 8.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5371 3.7758 9.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9649 0.5859 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3546 -0.4934 5.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0593 0.6977 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8419 -0.9949 3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8935 -0.5128 5.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5142 -0.3467 6.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0932 -2.8713 4.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7132 -4.1068 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4694 -5.1831 4.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7524 -5.2823 4.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6940 -7.4364 4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2283 -6.7476 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4743 -8.1498 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8261 -8.6635 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7089 -3.0380 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9151 -2.2142 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9005 -1.4683 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3187 -0.7728 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 4.2886 -0.6022 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 83 80 1 0 |
| 80 89 1 0 |
| 83 81 1 1 |
| 84 83 1 0 |
| 83 88 1 0 |
| 87 84 1 0 |
| 85 86 1 0 |
| 85 87 1 0 |
| 89 90 1 0 |
| 90 91 1 0 |
| 90 93 1 0 |
| 91 92 2 0 |
| 91100 1 0 |
| 93 94 1 0 |
| 94 95 2 0 |
| 94 96 1 0 |
| 95 97 1 0 |
| 96 98 2 0 |
| 97 99 2 0 |
| 98 99 1 0 |
| 100101 1 0 |
| 101102 1 0 |
| 101104 1 0 |
| 102103 2 0 |
| 102109 1 0 |
| 104105 1 0 |
| 105106 1 0 |
| 106107 2 0 |
| 106108 1 0 |
| 109110 1 0 |
| 110111 1 0 |
| 110113 1 0 |
| 111112 2 0 |
| 113114 1 0 |
| 114115 1 0 |
| 115116 1 0 |
| 116117 1 0 |
| 117118 2 0 |
| 117119 1 0 |
| 1120 1 0 |
| 1121 1 0 |
| 1122 1 0 |
| 2123 1 1 |
| 5124 1 0 |
| 5125 1 0 |
| 5126 1 0 |
| 6127 1 0 |
| 7128 1 6 |
| 10129 1 0 |
| 10130 1 0 |
| 11131 1 0 |
| 11132 1 0 |
| 12133 1 0 |
| 12134 1 0 |
| 13135 1 0 |
| 15136 1 0 |
| 15137 1 0 |
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| 16139 1 0 |
| 17140 1 0 |
| 18141 1 1 |
| 21142 1 0 |
| 21143 1 0 |
| 23144 1 0 |
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| 26147 1 0 |
| 28148 1 0 |
| 29149 1 0 |
| 30150 1 6 |
| 33151 1 0 |
| 33152 1 0 |
| 34153 1 0 |
| 35154 1 0 |
| 36155 1 6 |
| 39156 1 0 |
| 39157 1 0 |
| 40158 1 0 |
| 40159 1 0 |
| 41160 1 0 |
| 41161 1 0 |
| 42162 1 0 |
| 44163 1 0 |
| 44164 1 0 |
| 45165 1 0 |
| 45166 1 0 |
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| 47168 1 1 |
| 50169 1 0 |
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| 55173 1 0 |
| 56174 1 6 |
| 59175 1 0 |
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| 65182 1 1 |
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| 99224 1 0 |
| 100225 1 0 |
| 101226 1 1 |
| 104227 1 0 |
| 104228 1 0 |
| 105229 1 0 |
| 105230 1 0 |
| 108231 1 0 |
| 108232 1 0 |
| 109233 1 0 |
| 110234 1 6 |
| 111235 1 0 |
| 113236 1 0 |
| 113237 1 0 |
| 114238 1 0 |
| 114239 1 0 |
| 115240 1 0 |
| 115241 1 0 |
| 116242 1 0 |
| 118243 1 0 |
| 118244 1 0 |
| 119245 1 0 |
| 119246 1 0 |
| M CHG 5 1 1 15 1 44 1 53 -1 118 1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|