| 6a87_ligand |
| RDKit 3D |
|
|
| 53 54 0 0 0 0 0 0 0 0999 V2000 |
| 2.7486 -0.9493 0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 3.4018 -0.3747 -0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 2.3200 0.4219 -1.1207 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.0063 -0.3687 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 0.5454 -0.9362 0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -0.7000 -1.8298 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4618 0.9594 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7214 1.5316 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5906 0.4385 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6947 0.7500 -2.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0329 0.4963 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5982 -1.7342 0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8935 -1.0858 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.2450 0.9538 -2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4980 -0.5945 0.9299 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -2.6853 0.9290 0.8664 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -3.4072 1.2940 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.4257 0.2165 -0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.8418 -0.7232 0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -5.8708 -0.1039 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4476 1.6479 0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0664 2.5678 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5589 0.8265 -1.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7619 -1.2421 1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8808 -2.5066 3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9663 -1.9488 1.8881 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4639 -0.1225 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7576 -1.1832 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1276 1.3815 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1711 -1.1938 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3155 -0.1153 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8148 -2.4924 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5717 -2.4983 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5394 1.9194 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4843 0.7527 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0721 2.3558 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0332 0.1562 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6638 0.9236 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4851 0.8639 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8843 -0.8417 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2813 1.2537 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6804 1.4424 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9478 -0.4140 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3339 -1.5984 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7928 0.1605 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4838 0.7941 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1228 -0.8102 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6642 2.5783 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9079 3.0760 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7135 1.6556 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1100 -3.1858 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4750 -3.0446 3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4103 -1.6480 3.7149 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 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 |
|
|
| $$$$ |
|
|
