| 6agt_ligand |
| RDKit 3D |
|
|
| 40 42 0 0 0 0 0 0 0 0999 V2000 |
| 3.6652 0.9914 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7327 0.1531 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9088 -0.7203 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7127 -0.4299 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9224 0.0189 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2306 -0.4666 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1558 -0.6250 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1674 0.3536 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5180 -0.8303 -1.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3927 0.1602 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1206 1.1675 -2.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7584 -0.0353 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3962 1.1097 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2813 2.1560 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5732 2.0977 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2486 0.8772 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6337 -0.2889 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3410 -0.2240 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6652 -1.4327 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1838 -2.5403 -0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3106 -1.2569 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2649 1.1466 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9431 -0.3001 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3125 -1.7377 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7925 -0.1188 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6960 -1.5270 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9301 1.1145 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8490 -0.3490 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5187 -1.4293 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0283 0.2391 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1530 -0.4834 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8531 -1.6505 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1974 0.2729 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4930 1.3750 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2811 -1.5393 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7588 3.1078 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0550 3.0060 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2550 0.8353 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1597 -1.2397 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8319 -2.1401 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13 1 1 0 |
| 1 14 2 0 |
| 1 18 1 0 |
| 3 2 1 0 |
| 2 4 1 0 |
| 2 8 1 0 |
| 9 3 1 0 |
| 4 5 1 0 |
| 5 6 1 0 |
| 7 6 1 0 |
| 8 7 1 0 |
| 10 9 1 0 |
| 10 11 2 0 |
| 12 10 1 0 |
| 12 13 1 0 |
| 12 21 2 0 |
| 14 15 1 0 |
| 15 16 2 0 |
| 16 17 1 0 |
| 17 18 2 0 |
| 18 19 1 0 |
| 19 20 2 0 |
| 19 21 1 0 |
| 2 22 1 0 |
| 3 23 1 0 |
| 3 24 1 0 |
| 4 25 1 0 |
| 4 26 1 0 |
| 5 27 1 0 |
| 5 28 1 0 |
| 6 29 1 0 |
| 6 30 1 0 |
| 7 31 1 0 |
| 7 32 1 0 |
| 8 33 1 0 |
| 8 34 1 0 |
| 9 35 1 0 |
| 14 36 1 0 |
| 15 37 1 0 |
| 16 38 1 0 |
| 17 39 1 0 |
| 21 40 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
