| 6cyg_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 5.2813 0.7574 2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6368 1.7582 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1193 1.6310 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6611 0.3520 1.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3875 -0.1072 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6528 0.4377 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9892 -1.3678 0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.2887 -1.8947 0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9206 -1.0344 -0.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.1753 -1.2565 -1.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1576 -1.9787 -1.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.4703 -3.2674 -1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1178 -2.0084 -0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -2.1564 -1.0042 -0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0614 -0.9470 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9584 -0.0010 0.7706 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6012 0.6040 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4798 -0.0013 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8621 0.3400 -2.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4674 1.3955 -2.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5524 2.0777 -2.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1518 1.6845 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2745 2.3821 -0.6954 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7190 -0.0378 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9676 2.7369 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9670 1.6382 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8077 1.7049 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6221 2.4223 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0512 0.0424 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7409 -2.1380 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6357 0.0109 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1627 -2.2025 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5875 -1.6973 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2066 -3.8667 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6261 -2.9787 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0115 -1.6198 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0251 1.7429 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3080 3.3180 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4531 2.2743 0.2976 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 6 |
| 9 31 1 1 |
| 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 |
|
|
| $$$$ |
|
|
