| 6cyg_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 1.2477 2.8831 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3981 2.4780 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9840 1.6361 2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3337 0.3940 1.7597 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0363 -0.6685 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2535 -0.6588 1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1787 -1.8935 0.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.2335 -1.6138 0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5647 -2.4449 -0.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.4322 -3.8813 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4904 -1.8567 -1.3618 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.3147 -2.6388 -2.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7172 -1.9020 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.7800 -0.9901 -0.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8082 -1.3335 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6883 -0.3659 -1.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1950 0.6606 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9962 0.3006 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2436 1.0662 0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8352 2.2686 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9988 2.7354 0.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6929 1.9445 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8803 2.4317 -1.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8021 2.0625 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0628 1.9297 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9160 3.3821 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2645 2.1852 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8620 1.3956 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3158 0.3708 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3507 -2.6311 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5735 -2.2032 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1928 -4.2512 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7393 -0.8268 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5788 -3.5517 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1613 -2.9063 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8659 -2.3007 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3003 2.9552 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5026 1.7053 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2762 3.1757 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 2 3 1 0 |
| 3 4 1 0 |
| 4 5 1 0 |
| 5 6 2 0 |
| 5 7 1 0 |
| 7 8 1 0 |
| 7 9 1 0 |
| 8 13 1 0 |
| 9 10 1 0 |
| 9 11 1 0 |
| 11 12 1 0 |
| 11 13 1 0 |
| 13 14 1 0 |
| 14 15 1 0 |
| 14 18 1 0 |
| 15 16 2 0 |
| 16 17 1 0 |
| 17 18 2 0 |
| 17 22 1 0 |
| 18 19 1 0 |
| 19 20 2 0 |
| 20 21 1 0 |
| 21 22 2 0 |
| 22 23 1 0 |
| 1 24 1 0 |
| 2 25 1 0 |
| 2 26 1 0 |
| 3 27 1 0 |
| 3 28 1 0 |
| 4 29 1 0 |
| 7 30 1 1 |
| 9 31 1 6 |
| 10 32 1 0 |
| 11 33 1 6 |
| 12 34 1 0 |
| 13 35 1 1 |
| 15 36 1 0 |
| 20 37 1 0 |
| 23 38 1 0 |
| 23 39 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
