| 6a1c_ligand |
| RDKit 3D |
|
|
| 40 42 0 0 0 0 0 0 0 0999 V2000 |
| 4.3822 -0.2426 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5242 -1.1105 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2087 -0.8782 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5646 0.2273 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2827 1.0860 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7639 0.9922 0.7991 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 5.5297 2.5697 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1041 0.5261 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6383 2.4785 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1891 -2.0544 -1.8999 Br 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3016 2.2150 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5713 -0.5436 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5649 1.1724 0.6239 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9079 1.3124 0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8524 0.3572 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9984 0.9685 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8689 2.2940 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9485 3.9742 1.0019 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3957 5.0522 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6350 -1.0871 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1846 -1.7992 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9879 -3.1770 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2506 -3.8592 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7167 -3.1674 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9117 -1.7889 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0279 -1.9349 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8022 1.9303 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9360 0.8899 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8467 3.5367 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3978 2.6714 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3103 1.8372 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3692 0.1729 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1140 6.0564 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1888 4.6842 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7723 5.1176 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7734 -1.2811 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4173 -3.7175 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1026 -4.9328 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1560 -3.7028 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5037 -1.2732 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2 1 1 0 |
| 6 1 1 0 |
| 1 12 2 0 |
| 3 2 2 0 |
| 4 3 1 0 |
| 3 10 1 0 |
| 4 5 2 0 |
| 8 4 1 0 |
| 5 6 1 0 |
| 6 11 1 0 |
| 11 7 1 0 |
| 13 8 2 0 |
| 14 9 1 0 |
| 9 17 2 0 |
| 9 18 1 0 |
| 13 14 1 0 |
| 14 15 1 0 |
| 15 16 2 0 |
| 15 20 1 0 |
| 16 17 1 0 |
| 18 19 1 0 |
| 20 21 2 0 |
| 20 25 1 0 |
| 21 22 1 0 |
| 22 23 2 0 |
| 23 24 1 0 |
| 24 25 2 0 |
| 2 26 1 0 |
| 5 27 1 0 |
| 6 28 1 1 |
| 7 29 1 0 |
| 7 30 1 0 |
| 7 31 1 0 |
| 8 32 1 0 |
| 19 33 1 0 |
| 19 34 1 0 |
| 19 35 1 0 |
| 21 36 1 0 |
| 22 37 1 0 |
| 23 38 1 0 |
| 24 39 1 0 |
| 25 40 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
