| 6a87_ligand |
| RDKit 3D |
|
|
| 53 54 0 0 0 0 0 0 0 0999 V2000 |
| 2.5643 -0.7848 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 3.5863 0.2634 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 3.0218 1.6645 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.6119 1.8450 -0.6861 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.7134 0.7332 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.7040 0.7997 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9626 -0.4416 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3151 -0.3166 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9408 0.1517 0.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8849 2.6913 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1619 3.1525 -0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2677 -0.5440 -0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5393 -0.1204 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8120 -1.0362 -1.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8735 -0.1663 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -3.5885 -1.3425 0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.3558 -0.8111 1.3747 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -5.4270 0.1832 0.9095 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.9252 1.0824 -0.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -5.5224 0.7893 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6754 -2.3653 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9887 -1.8944 2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6111 -0.5312 0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4948 1.0995 -0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9181 -2.9393 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0012 -2.5262 -0.2752 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4688 -0.7011 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6646 0.1810 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9989 1.8177 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6636 1.8097 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6339 0.8037 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6890 0.5189 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1151 1.8082 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2757 0.2774 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6843 -1.3158 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0026 0.1703 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2156 0.8828 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3714 3.5211 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4416 3.4089 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8148 -0.3672 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2897 -1.8305 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6617 -0.3333 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7092 0.8077 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2141 2.1121 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6036 0.9586 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0680 1.4390 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3343 -0.2412 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7931 -1.9345 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3286 -2.6197 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6799 -1.2543 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2562 -3.9776 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2724 -2.8443 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7952 -2.3030 1.3487 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 6 |
| 17 42 1 1 |
| 18 43 1 1 |
| 19 44 1 1 |
| 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 |
|
|
| $$$$ |
|
|
