| 6a6k_ligand |
| RDKit 3D |
|
|
| 71 74 0 0 0 0 0 0 0 0999 V2000 |
| -0.6145 0.2244 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2266 0.3492 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4213 0.3556 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2466 1.8425 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4386 2.8234 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5502 2.1388 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5587 -0.5099 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0821 -0.3860 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7772 -0.6273 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5751 -2.0212 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0707 -1.8431 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3646 -2.6859 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9208 -3.9387 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1743 -4.3594 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3132 -2.2764 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1806 -0.6255 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1915 0.5366 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8925 1.0869 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0595 -0.9522 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6260 -0.4582 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8033 0.8138 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1168 1.2844 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6071 0.1124 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7775 0.0966 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9698 0.2350 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7010 0.5140 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9458 4.0688 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2610 4.3617 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0599 3.3927 2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8682 -3.5282 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9285 0.1011 -0.3256 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 2.9947 -0.0038 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1253 4.9867 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3597 -2.1667 3.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2182 0.2257 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8690 0.4457 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2025 2.6182 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4021 1.3911 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3732 0.6086 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5222 -1.0704 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8530 -0.4524 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4623 0.1140 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5348 -2.1804 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8661 -2.8013 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1607 -2.3749 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3828 -4.5871 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8354 -5.3373 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8490 -1.6376 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.1271 -0.3047 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8060 -1.4689 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4026 -0.9884 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6307 1.3320 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8105 1.4817 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5061 0.3207 -3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1703 1.9081 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5471 -1.2649 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0383 -1.8113 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0698 -1.2997 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6414 0.3547 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0326 0.2174 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2618 1.7123 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9074 1.9538 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7514 1.7997 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1864 0.0108 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5448 0.2164 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6601 5.3314 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3050 3.6097 3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0685 -3.8545 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2520 -0.3781 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5179 5.7884 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2947 -2.1051 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 2 0 |
| 24 1 1 0 |
| 3 2 1 0 |
| 2 26 1 0 |
| 25 3 2 0 |
| 4 5 2 0 |
| 4 6 1 0 |
| 26 4 1 0 |
| 5 27 1 0 |
| 6 29 2 0 |
| 7 8 1 0 |
| 7 11 1 0 |
| 26 7 2 0 |
| 8 9 1 0 |
| 9 10 1 0 |
| 10 34 1 0 |
| 11 12 2 0 |
| 11 15 1 0 |
| 12 13 1 0 |
| 13 14 2 0 |
| 30 14 1 0 |
| 15 30 2 0 |
| 17 16 1 0 |
| 17 18 1 0 |
| 31 17 1 0 |
| 20 19 1 0 |
| 19 31 1 0 |
| 32 20 1 0 |
| 21 22 1 0 |
| 32 21 1 0 |
| 22 31 1 0 |
| 23 24 2 0 |
| 23 25 1 0 |
| 23 32 1 0 |
| 27 28 2 0 |
| 27 33 1 0 |
| 28 29 1 0 |
| 1 35 1 0 |
| 3 36 1 0 |
| 5 37 1 0 |
| 6 38 1 0 |
| 8 39 1 0 |
| 8 40 1 0 |
| 9 41 1 0 |
| 9 42 1 0 |
| 10 43 1 0 |
| 10 44 1 0 |
| 12 45 1 0 |
| 13 46 1 0 |
| 14 47 1 0 |
| 15 48 1 0 |
| 16 49 1 0 |
| 16 50 1 0 |
| 16 51 1 0 |
| 17 52 1 0 |
| 18 53 1 0 |
| 18 54 1 0 |
| 18 55 1 0 |
| 19 56 1 0 |
| 19 57 1 0 |
| 20 58 1 0 |
| 20 59 1 0 |
| 21 60 1 0 |
| 21 61 1 0 |
| 22 62 1 0 |
| 22 63 1 0 |
| 24 64 1 0 |
| 25 65 1 0 |
| 28 66 1 0 |
| 29 67 1 0 |
| 30 68 1 0 |
| 31 69 1 0 |
| 33 70 1 0 |
| 34 71 1 0 |
| M CHG 1 31 1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
