| 6e13_ligand | |
| RDKit 3D | |
| 37 37 0 0 0 0 0 0 0 0999 V2000 | |
| -3.8492 -0.2832 -3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5690 0.2982 -1.6102 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -3.1645 -0.7633 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6661 -0.8614 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.0485 -0.2340 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3413 -0.3202 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2929 1.5698 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.6691 1.3028 2.1656 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 4.7438 2.0603 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1053 -1.0673 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.4994 -1.6791 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.8732 -1.5854 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.8494 0.9896 -1.1354 N 0 0 0 0 0 4 0 0 0 0 0 0 | |
| 3.9946 -0.1799 2.1695 N 0 0 0 0 0 4 0 0 0 0 0 0 | |
| -2.9966 -1.0314 -3.5475 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| -4.9888 0.1315 -3.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.4863 3.2393 1.0124 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| 5.7493 1.3042 1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4655 -1.2373 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.3124 -2.3831 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.0135 0.5001 2.3688 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8344 1.1065 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.6195 -0.5477 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5483 -1.7540 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6577 0.3293 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0022 2.6085 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2925 1.4492 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.7395 1.6327 3.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.3349 -2.0811 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.3363 1.1179 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.7167 1.9034 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4780 0.3658 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9137 -0.6167 3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.4423 -0.6767 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.9870 -0.1870 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7170 -1.7537 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7632 -2.6666 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2 1 1 0 | |
| 1 15 1 0 | |
| 1 16 2 0 | |
| 3 2 1 0 | |
| 2 13 1 0 | |
| 4 3 1 0 | |
| 5 4 2 0 | |
| 4 12 1 0 | |
| 6 5 1 0 | |
| 6 10 2 0 | |
| 21 6 1 0 | |
| 7 8 1 0 | |
| 7 21 1 0 | |
| 8 9 1 0 | |
| 8 14 1 0 | |
| 9 17 1 0 | |
| 9 18 2 0 | |
| 10 11 1 0 | |
| 10 19 1 0 | |
| 11 12 2 0 | |
| 11 20 1 0 | |
| 2 22 1 6 | |
| 3 23 1 0 | |
| 3 24 1 0 | |
| 5 25 1 0 | |
| 7 26 1 0 | |
| 7 27 1 0 | |
| 8 28 1 1 | |
| 12 29 1 0 | |
| 13 30 1 0 | |
| 13 31 1 0 | |
| 13 32 1 0 | |
| 14 33 1 0 | |
| 14 34 1 0 | |
| 14 35 1 0 | |
| 19 36 1 0 | |
| 20 37 1 0 | |
| M CHG 4 13 1 14 1 15 -1 17 -1 | |
| M END | |
| > <_TriposChargeType> (1) | |
| GAST_HUCK | |
| $$$$ | |