| 6cjp_ligand |
| RDKit 3D |
|
|
| 61 64 0 0 0 0 0 0 0 0999 V2000 |
| -0.2217 -0.7404 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4193 0.2161 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7847 0.7708 -2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7706 -0.7484 -0.7795 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 3.4589 -0.5105 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7580 -0.1048 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7391 -1.5873 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8988 -1.2724 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6194 1.3649 3.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6410 1.4340 2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4510 0.3593 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2944 -0.8362 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4080 -0.6578 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3697 -1.7303 1.1098 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -3.9035 -2.8871 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9831 -1.8162 2.4951 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4621 0.4122 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0051 -0.3114 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1600 0.0773 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5187 0.6002 -3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3357 0.6228 -1.2488 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -6.7217 0.2887 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7231 -1.1535 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1778 -0.2563 -2.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2083 -0.6182 -1.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5882 -0.8757 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8248 -0.4557 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7039 -2.0396 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5800 -2.3641 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5149 -2.0173 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3499 1.5575 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1496 2.6193 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9660 3.7042 1.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8437 2.5730 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6239 -1.3267 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0672 -1.4366 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6651 0.0513 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5148 1.0659 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7493 -1.5844 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4694 -1.1883 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5747 0.5200 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8494 0.7805 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6932 -0.2586 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.5564 -1.7564 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.4245 -1.2532 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5596 2.1360 4.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4885 -2.0837 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0121 -3.3632 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6808 -3.6519 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6199 -2.5406 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9021 0.2621 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2964 0.7638 -4.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9021 1.2987 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9606 -0.2876 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5072 -1.9009 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7065 0.1754 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5052 -3.2497 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6250 -2.6430 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1519 1.6333 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7241 4.3710 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9901 3.4076 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 17 1 0 |
| 18 1 1 0 |
| 19 2 2 0 |
| 2 20 1 0 |
| 20 3 2 0 |
| 3 21 1 0 |
| 21 4 1 0 |
| 22 4 1 0 |
| 4 23 1 0 |
| 25 5 1 0 |
| 5 26 1 0 |
| 26 6 2 0 |
| 6 27 1 0 |
| 27 7 2 0 |
| 7 28 1 0 |
| 7 29 1 0 |
| 28 8 1 0 |
| 10 9 1 0 |
| 11 10 2 0 |
| 10 34 1 0 |
| 11 12 1 0 |
| 17 11 1 0 |
| 12 13 1 0 |
| 12 16 2 0 |
| 13 14 1 0 |
| 14 15 1 0 |
| 14 23 1 0 |
| 17 31 2 0 |
| 18 19 1 0 |
| 24 18 2 0 |
| 21 22 1 0 |
| 24 25 1 0 |
| 26 30 1 0 |
| 29 30 2 0 |
| 31 32 1 0 |
| 32 33 1 0 |
| 32 34 2 0 |
| 1 35 1 0 |
| 1 36 1 0 |
| 2 37 1 0 |
| 3 38 1 0 |
| 4 39 1 6 |
| 5 40 1 0 |
| 5 41 1 0 |
| 6 42 1 0 |
| 8 43 1 0 |
| 8 44 1 0 |
| 8 45 1 0 |
| 9 46 1 0 |
| 14 47 1 1 |
| 15 48 1 0 |
| 15 49 1 0 |
| 15 50 1 0 |
| 19 51 1 0 |
| 20 52 1 0 |
| 21 53 1 1 |
| 23 54 1 0 |
| 23 55 1 0 |
| 27 56 1 0 |
| 29 57 1 0 |
| 30 58 1 0 |
| 31 59 1 0 |
| 33 60 1 0 |
| 34 61 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
