| 6dql_ligand | |
| RDKit 3D | |
| 159161 0 0 0 0 0 0 0 0999 V2000 | |
| 6.9037 1.5887 3.0039 N 0 0 0 0 0 4 0 0 0 0 0 0 | |
| 7.3116 2.5334 1.9096 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 6.6159 2.1851 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.9612 3.0323 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.8301 2.6793 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.7641 1.6051 2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.2365 -0.0896 1.9493 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.8245 -0.9371 2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.7030 0.8775 0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.1420 0.4947 -1.1771 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 5.5922 -0.9457 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.3438 -1.5508 -2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.1274 0.7491 -2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.4584 0.0720 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.6914 -1.2878 -2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.7286 0.6988 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.0230 -1.5115 -1.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.6761 -0.3162 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.1611 2.0361 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 12.0296 -0.0643 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.5138 2.3059 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 12.4345 1.2680 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2675 -1.4469 0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4916 -2.6860 0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 3.0630 -2.3295 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.3497 -3.1255 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1352 -3.6735 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.4927 -4.2969 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.5270 -4.8295 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.6694 -3.3572 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6247 -1.0614 0.3485 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.2238 -0.6819 0.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 0.6626 -0.3537 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4000 0.0684 -1.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0447 0.4881 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4914 1.8924 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.9944 2.0107 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0593 2.9437 2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.6953 -0.5097 -0.9944 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3662 -0.2600 -2.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -2.8434 0.1381 -2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.7160 -0.0204 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1560 -1.3676 -3.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3956 -2.8471 -2.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.2789 -3.4404 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.7584 -3.1124 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.0350 0.8296 -0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.3487 1.2916 -0.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -5.2359 0.0748 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7494 -1.0210 0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.9949 2.2728 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4773 3.6456 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5799 3.8025 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8268 4.0175 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.5684 0.3518 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.6265 -0.6262 0.4076 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -8.8951 -0.0559 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.7694 0.7645 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.7198 -0.9827 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.4714 0.1528 2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.3841 1.2029 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.3011 0.1709 3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.1388 2.2448 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0544 1.2141 4.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9774 2.2480 4.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.1119 -0.6023 0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.3441 -0.0134 -0.5135 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -11.8268 1.2340 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.4412 2.1238 -0.3417 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| -12.5332 -0.9882 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.5249 -2.0894 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.4234 -3.1286 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.8873 -2.7890 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.5443 1.1744 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2200 1.9053 3.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.8801 1.4950 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.3002 0.6512 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.8895 3.4904 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.1199 3.6222 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.0680 2.8226 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.8219 1.7004 3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.7684 1.7789 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.0999 -0.9314 3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.6056 -0.4513 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.7362 -1.9699 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.5152 0.3202 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2586 1.1253 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.2840 1.8317 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6935 0.4180 -3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.0257 -2.1195 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 10.4711 -2.4194 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 9.4623 2.8592 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 12.7554 -0.8691 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 11.8589 3.3378 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 13.4843 1.4974 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.1458 -0.7520 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.3504 -3.1590 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.2241 -3.1979 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4359 -4.5110 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.6376 -5.1560 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.6759 -5.4954 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.4441 -5.4086 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 6.5068 -4.0233 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.6644 -3.0099 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 7.6472 -2.4852 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 8.6175 -3.8737 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0200 -0.7181 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.6700 -1.5474 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0228 0.5547 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5661 0.2504 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9821 2.1336 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.5615 1.6857 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.3134 1.4101 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2802 3.0421 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5277 2.7614 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3487 3.9466 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.0267 2.9334 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.1771 -1.1268 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.9130 0.6504 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.1286 -1.2851 -3.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7826 -1.1354 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3679 -3.3997 -3.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7120 -3.1886 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3322 -3.1051 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3549 -4.5362 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8579 -2.6318 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5663 -2.7531 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9112 -4.1880 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.3190 0.7257 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.1182 1.7970 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.8252 1.7686 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.2828 2.5053 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7460 4.3918 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.5756 3.8392 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.0832 4.7350 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.1420 2.9785 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.0644 5.0676 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.8018 3.8763 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.6331 3.3967 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9354 1.2239 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -7.3898 -1.5425 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.9672 -1.7571 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.6766 -1.4557 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -9.3037 1.2242 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.5705 -0.6327 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -8.8666 3.0455 4.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.1458 1.2085 5.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -6.7968 3.0568 5.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.2403 -0.7041 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.1423 0.2899 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.5785 -1.4616 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.4657 -0.4185 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -12.3782 -1.6350 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -10.4316 -2.7032 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.5366 -3.9740 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -11.4522 -3.5255 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -13.9110 -3.6432 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -14.6779 -2.0957 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -14.1524 -3.1591 -0.5366 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 1 | |
| 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 6 | |
| 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 1 | |
| 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 6 | |
| 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 1 | |
| 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 6 | |
| 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 | |
| $$$$ | |