| 6a87_ligand |
| RDKit 3D |
|
|
| 53 54 0 0 0 0 0 0 0 0999 V2000 |
| 2.6417 -0.7256 -0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 3.7290 0.3353 -0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 3.1508 1.7627 -0.6259 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.6686 1.7895 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.9034 0.9785 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.5197 0.6272 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7511 -0.7961 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0161 -0.5784 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9280 0.3051 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8980 2.6206 -1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2276 3.1553 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6148 -0.1794 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2678 0.1399 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4866 -1.8751 -0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5834 -0.2884 0.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -3.1861 -1.0067 1.5690 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.6405 -1.3825 1.3111 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -5.4373 -0.1695 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.7193 0.5724 -0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.8309 -0.0823 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1160 -0.1461 2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7266 -2.4495 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7461 -0.6080 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3564 0.8619 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2659 -2.6681 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9049 -1.5576 -1.7800 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0810 -1.5293 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1282 0.1335 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2772 2.1950 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5235 1.3899 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7825 1.6014 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0146 1.5213 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5034 -0.1421 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0134 -1.2452 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1042 0.4532 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8770 -0.8030 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3948 1.1995 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2841 3.3354 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2037 3.5088 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5065 -0.9797 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5864 -1.8955 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1046 -1.7527 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5522 0.5254 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2127 1.5480 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8750 -0.1712 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2994 0.5211 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3789 -1.0770 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2452 0.2948 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6811 -2.5126 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2775 0.1913 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9549 -3.2883 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5068 -3.3290 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1479 -2.1016 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2 1 1 0 |
| 1 12 1 0 |
| 1 26 1 0 |
| 2 3 1 0 |
| 9 2 1 0 |
| 3 4 1 0 |
| 3 10 1 0 |
| 4 5 1 0 |
| 4 11 1 0 |
| 5 6 1 0 |
| 12 5 1 0 |
| 6 13 1 0 |
| 7 8 1 0 |
| 7 9 1 0 |
| 7 14 2 0 |
| 13 15 1 0 |
| 15 16 1 0 |
| 15 24 1 0 |
| 16 17 1 0 |
| 16 21 1 0 |
| 17 18 1 0 |
| 17 22 1 0 |
| 18 19 1 0 |
| 18 23 1 0 |
| 19 20 1 0 |
| 19 24 1 0 |
| 26 25 1 0 |
| 1 27 1 1 |
| 2 28 1 6 |
| 3 29 1 1 |
| 4 30 1 6 |
| 5 31 1 1 |
| 6 32 1 0 |
| 6 33 1 0 |
| 8 34 1 0 |
| 8 35 1 0 |
| 8 36 1 0 |
| 9 37 1 0 |
| 10 38 1 0 |
| 11 39 1 0 |
| 15 40 1 6 |
| 16 41 1 1 |
| 17 42 1 1 |
| 18 43 1 1 |
| 19 44 1 6 |
| 20 45 1 0 |
| 20 46 1 0 |
| 20 47 1 0 |
| 21 48 1 0 |
| 22 49 1 0 |
| 23 50 1 0 |
| 25 51 1 0 |
| 25 52 1 0 |
| 25 53 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
