| 6cyg_ligand |
| RDKit 3D |
|
|
| 39 41 0 0 0 0 0 0 0 0999 V2000 |
| 5.7766 1.8557 3.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2051 0.8417 2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6971 0.7489 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0897 -0.3215 1.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7471 -0.2744 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0419 0.7131 1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2142 -1.5401 0.7349 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.2096 -1.6630 0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4924 -1.4509 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 1.6120 -2.7658 -1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2367 -0.7791 -1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.0587 -1.0906 -2.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8365 -1.3673 -0.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.9600 -0.4701 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4023 0.0821 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4804 0.8195 0.8277 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7281 0.7605 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7931 -0.0395 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7145 -0.3250 -2.4757 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7291 0.2657 -3.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7111 1.0560 -2.6633 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7200 1.3349 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7221 2.1603 -0.8472 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3969 2.7084 2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6883 -0.1074 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4367 1.0606 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2253 1.7060 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4784 0.5632 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5175 -1.2381 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6748 -2.4210 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4025 -0.9037 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3645 -2.6629 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3122 0.3094 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8388 -0.7724 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2498 -2.3016 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9068 -0.0843 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7608 0.0825 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8699 2.0634 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5359 2.1793 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 2 3 1 0 |
| 3 4 1 0 |
| 4 5 1 0 |
| 5 6 2 0 |
| 5 7 1 0 |
| 7 8 1 0 |
| 7 9 1 0 |
| 8 13 1 0 |
| 9 10 1 0 |
| 9 11 1 0 |
| 11 12 1 0 |
| 11 13 1 0 |
| 13 14 1 0 |
| 14 15 1 0 |
| 14 18 1 0 |
| 15 16 2 0 |
| 16 17 1 0 |
| 17 18 2 0 |
| 17 22 1 0 |
| 18 19 1 0 |
| 19 20 2 0 |
| 20 21 1 0 |
| 21 22 2 0 |
| 22 23 1 0 |
| 1 24 1 0 |
| 2 25 1 0 |
| 2 26 1 0 |
| 3 27 1 0 |
| 3 28 1 0 |
| 4 29 1 0 |
| 7 30 1 1 |
| 9 31 1 1 |
| 10 32 1 0 |
| 11 33 1 6 |
| 12 34 1 0 |
| 13 35 1 6 |
| 15 36 1 0 |
| 20 37 1 0 |
| 23 38 1 0 |
| 23 39 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
