| 6e13_ligand | |
| RDKit 3D | |
| 37 37 0 0 0 0 0 0 0 0999 V2000 | |
| -4.2093 -1.0857 -2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.5483 0.1822 -1.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| -2.7572 -0.0950 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2743 -0.2614 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3998 0.8343 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.9732 0.6933 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.4513 2.0397 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.2683 0.8094 1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0 | |
| 3.8972 0.9891 3.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.4608 -0.5585 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5946 -1.6422 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7615 -1.5070 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.6699 1.1790 -1.2333 N 0 0 0 0 0 4 0 0 0 0 0 0 | |
| 4.3539 0.5320 0.6266 N 0 0 0 0 0 4 0 0 0 0 0 0 | |
| -5.4169 -0.8086 -2.4696 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| -3.5369 -2.1335 -2.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0904 0.5464 3.0564 O 0 0 0 0 0 1 0 0 0 0 0 0 | |
| 3.1963 1.5362 3.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.7996 -0.7755 -1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.1323 -2.8338 -1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.0246 2.1300 -0.5146 S 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.9455 0.6699 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.1350 -0.9888 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.8810 0.7268 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.7907 1.8080 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.0126 2.9531 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.5256 2.0840 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.6522 -0.0959 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.4282 -2.3618 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.4259 0.7926 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -5.0608 1.0764 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -4.4810 2.1421 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 4.7888 1.3997 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 3.9998 -0.0202 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 5.0778 0.0349 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.8090 -1.6872 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.3932 -3.4567 -1.7144 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 | |
| $$$$ | |