| 6cjj_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 3.9777 -0.9946 1.3345 P 0 0 0 0 0 6 0 0 0 0 0 0 |
| 2.5783 -1.5594 1.1019 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 3.9817 0.5318 1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6735 -1.6371 2.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9210 -1.0314 -1.4978 P 0 0 2 0 0 5 0 0 0 0 0 0 |
| 4.4618 -2.1975 -2.3668 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| 6.2771 -0.4347 -1.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8710 -1.4036 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8277 0.1618 -1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4778 -0.2321 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5456 0.9230 -1.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.1840 0.5967 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4905 1.3051 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.4833 2.2511 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1356 1.9744 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.2609 3.3715 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6972 1.2099 -0.8682 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.5533 0.1924 -0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2054 -1.0767 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2466 -1.7466 0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2899 -0.8550 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6316 -0.9583 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1599 -2.1187 1.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4357 0.1236 0.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9016 1.2429 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6454 1.4570 -0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8847 0.3600 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2469 -1.1183 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3033 -0.5223 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8505 1.7990 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4808 0.4401 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2172 1.6392 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2675 1.9539 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2058 3.5480 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3430 1.8908 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1860 -1.4548 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8715 -1.8812 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4005 -2.7151 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5779 2.0870 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 1 3 2 0 |
| 1 4 2 0 |
| 8 1 1 0 |
| 5 6 1 6 |
| 5 7 2 0 |
| 5 8 1 0 |
| 5 9 1 0 |
| 9 10 1 0 |
| 10 11 1 0 |
| 11 12 1 0 |
| 11 13 1 0 |
| 12 17 1 0 |
| 13 14 1 0 |
| 13 15 1 0 |
| 15 16 1 0 |
| 15 17 1 0 |
| 17 18 1 0 |
| 18 19 1 0 |
| 18 27 1 0 |
| 19 20 2 0 |
| 20 21 1 0 |
| 21 22 2 0 |
| 21 27 1 0 |
| 22 23 1 0 |
| 22 24 1 0 |
| 24 25 2 0 |
| 25 26 1 0 |
| 26 27 2 0 |
| 10 28 1 0 |
| 10 29 1 0 |
| 11 30 1 6 |
| 13 31 1 1 |
| 14 32 1 0 |
| 15 33 1 1 |
| 16 34 1 0 |
| 17 35 1 6 |
| 19 36 1 0 |
| 23 37 1 0 |
| 23 38 1 0 |
| 25 39 1 0 |
| M CHG 3 1 1 2 -1 6 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
