| 6a6k_ligand |
| RDKit 3D |
|
|
| 71 74 0 0 0 0 0 0 0 0999 V2000 |
| -0.5626 0.1538 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1796 0.5223 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3780 0.8291 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2641 1.9900 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7160 2.4391 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3565 2.8397 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4700 -0.4572 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9992 -0.3980 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6762 -0.6975 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8856 -2.1797 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9184 -1.8334 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1409 -2.6038 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6379 -3.9037 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9077 -4.4466 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1816 -2.3914 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0402 0.4219 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9452 -0.3433 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1715 -1.8511 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0901 1.4053 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5446 1.4447 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8475 0.1113 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2779 -0.3496 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6486 0.3922 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8319 0.0885 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0176 0.7570 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6605 0.6394 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2642 3.7116 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3652 4.5548 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9079 4.1165 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6789 -3.6911 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5751 -0.0064 -0.9114 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 3.0476 0.3298 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6869 4.1053 2.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7072 -2.7575 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1642 -0.0905 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8371 1.1314 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6455 1.8040 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0043 2.5089 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3960 -1.0568 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3258 0.5999 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1156 -0.2434 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6645 -0.2195 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9421 -2.7265 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3926 -2.2999 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7100 -2.1972 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8232 -4.4933 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5234 -5.4611 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0066 -1.8182 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.0090 0.2407 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1309 0.1080 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.8644 1.5021 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9356 -0.0387 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3506 -2.3909 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2653 -2.2164 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0973 -2.1132 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5537 2.0824 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4228 1.6635 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1391 1.3458 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2330 2.4200 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4002 -0.6578 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9136 1.0398 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3558 -1.4376 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0280 0.1308 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2738 -0.2256 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5860 1.0214 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7896 5.5499 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9801 4.7686 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1165 -4.1156 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8916 -0.5980 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1169 4.9726 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7804 -3.7052 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 2 0 |
| 24 1 1 0 |
| 3 2 1 0 |
| 2 26 1 0 |
| 25 3 2 0 |
| 4 5 2 0 |
| 4 6 1 0 |
| 26 4 1 0 |
| 5 27 1 0 |
| 6 29 2 0 |
| 7 8 1 0 |
| 7 11 1 0 |
| 26 7 2 0 |
| 8 9 1 0 |
| 9 10 1 0 |
| 10 34 1 0 |
| 11 12 2 0 |
| 11 15 1 0 |
| 12 13 1 0 |
| 13 14 2 0 |
| 30 14 1 0 |
| 15 30 2 0 |
| 17 16 1 0 |
| 17 18 1 0 |
| 31 17 1 0 |
| 20 19 1 0 |
| 19 31 1 0 |
| 32 20 1 0 |
| 21 22 1 0 |
| 32 21 1 0 |
| 22 31 1 0 |
| 23 24 2 0 |
| 23 25 1 0 |
| 23 32 1 0 |
| 27 28 2 0 |
| 27 33 1 0 |
| 28 29 1 0 |
| 1 35 1 0 |
| 3 36 1 0 |
| 5 37 1 0 |
| 6 38 1 0 |
| 8 39 1 0 |
| 8 40 1 0 |
| 9 41 1 0 |
| 9 42 1 0 |
| 10 43 1 0 |
| 10 44 1 0 |
| 12 45 1 0 |
| 13 46 1 0 |
| 14 47 1 0 |
| 15 48 1 0 |
| 16 49 1 0 |
| 16 50 1 0 |
| 16 51 1 0 |
| 17 52 1 0 |
| 18 53 1 0 |
| 18 54 1 0 |
| 18 55 1 0 |
| 19 56 1 0 |
| 19 57 1 0 |
| 20 58 1 0 |
| 20 59 1 0 |
| 21 60 1 0 |
| 21 61 1 0 |
| 22 62 1 0 |
| 22 63 1 0 |
| 24 64 1 0 |
| 25 65 1 0 |
| 28 66 1 0 |
| 29 67 1 0 |
| 30 68 1 0 |
| 31 69 1 0 |
| 33 70 1 0 |
| 34 71 1 0 |
| M CHG 1 31 1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
