| 6a87_ligand |
| RDKit 3D |
|
|
| 53 54 0 0 0 0 0 0 0 0999 V2000 |
| 3.1712 1.0304 1.2609 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 3.0845 0.0199 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.2789 0.6546 -1.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.3681 1.8080 -0.6132 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.8617 1.6310 0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.2587 0.5862 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5644 -1.4456 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9696 -1.9696 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4089 -0.4738 -0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4725 -0.3530 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1343 3.0298 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8821 1.3156 1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4156 1.0358 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6516 -1.8339 -2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5086 0.1056 0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -3.7644 0.7733 -0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.4254 -0.1407 -1.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.5799 -1.5546 -0.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -3.2093 -2.1089 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -3.2153 -2.8241 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4820 2.0442 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7293 0.3824 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5322 -1.5139 0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1779 -1.1087 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2293 -0.8810 3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2777 0.4263 2.6104 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6394 1.9630 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5335 -0.8715 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9673 1.0352 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5256 1.9243 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4478 2.5967 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5126 0.4515 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0754 -0.3866 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9790 -2.8657 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3500 -2.2376 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6126 -1.2083 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1554 -0.3720 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1033 -1.0372 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5062 3.7711 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6892 -0.0877 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4731 1.0110 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8460 -0.1517 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0221 -2.2191 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8905 -2.8389 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4888 -2.1491 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2118 -3.2047 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9159 -3.6663 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5034 2.1152 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5795 1.3357 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3009 -1.0303 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7816 -1.4049 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3206 -0.4589 3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9618 -1.6177 2.5402 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 6 |
| 2 28 1 1 |
| 3 29 1 6 |
| 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 1 |
| 16 41 1 1 |
| 17 42 1 6 |
| 18 43 1 6 |
| 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 |
|
|
| $$$$ |
|
|
