| 5zk7_ligand |
| RDKit 3D |
|
|
| 87 87 0 0 0 0 0 0 0 0999 V2000 |
| 4.3589 -2.0483 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5153 -2.9039 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4890 -2.2599 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3608 -0.8061 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1965 -0.3527 1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 2.5661 0.7582 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2474 1.6826 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5989 0.2170 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9949 -0.8553 3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4133 -1.4055 3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4456 -0.3818 3.6461 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9442 -0.0775 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4980 -0.6605 5.9730 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 7.9172 0.8387 4.9501 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2229 0.6226 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5241 1.6096 -0.8273 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.0042 1.4214 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7952 2.3603 -0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9512 1.4791 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6844 2.7042 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4067 3.8858 -2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2691 2.6797 -4.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1579 5.0275 -3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5208 3.8190 -4.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1918 4.9861 -4.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0851 6.0806 -5.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4574 0.1097 -0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8851 -0.1581 -0.9542 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -3.3090 -1.4432 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9166 -1.6801 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2030 -0.1397 -2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8425 1.0886 -3.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2533 -2.2440 -0.8189 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5337 -3.5924 -0.3258 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -3.6007 -4.5229 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9707 -4.1496 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9907 -3.9854 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0446 -2.9866 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0719 -2.7952 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9638 -1.9660 1.9191 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8928 -0.6282 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8666 0.1018 1.2721 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -4.8124 0.0077 2.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3738 -1.6882 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7612 -3.3154 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1684 -1.9345 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8663 -0.0760 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4761 -1.1642 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7444 0.7670 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4107 0.9518 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9079 -0.4201 4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2816 -1.6901 3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5780 -2.2547 4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5978 -1.8024 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8765 0.0621 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8960 -0.4216 6.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7754 -1.3690 5.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3369 1.0798 5.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2871 1.3103 4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6866 -0.1074 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.7771 2.5978 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4555 0.6126 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0221 1.2603 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1725 3.9152 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8260 1.7681 -4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7295 5.9290 -3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2698 3.7969 -5.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4496 6.8187 -5.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8025 -0.6074 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4667 0.6474 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6648 -0.9491 -2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2810 -0.2837 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9246 1.8194 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2831 -2.2092 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2841 -3.6748 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5321 -5.5576 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1354 -4.0839 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1884 -4.9773 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9046 -2.0159 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0294 -3.3639 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0130 -2.3224 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0287 -3.7738 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2613 -2.4230 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7016 -0.3206 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8158 1.1093 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9570 -0.5017 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7904 1.0231 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 2 0 |
| 1 3 1 0 |
| 1 4 1 0 |
| 4 5 1 0 |
| 5 6 1 0 |
| 5 8 1 0 |
| 6 7 2 0 |
| 6 15 1 0 |
| 8 9 1 0 |
| 9 10 1 0 |
| 10 11 1 0 |
| 11 12 1 0 |
| 12 13 2 0 |
| 12 14 1 0 |
| 15 16 1 0 |
| 16 17 1 0 |
| 16 19 1 0 |
| 17 18 2 0 |
| 17 27 1 0 |
| 19 20 1 0 |
| 20 21 2 0 |
| 20 22 1 0 |
| 21 23 1 0 |
| 22 24 2 0 |
| 23 25 2 0 |
| 24 25 1 0 |
| 25 26 1 0 |
| 27 28 1 0 |
| 28 29 1 0 |
| 28 31 1 0 |
| 29 30 2 0 |
| 29 33 1 0 |
| 31 32 1 0 |
| 33 34 1 0 |
| 34 35 1 0 |
| 34 37 1 0 |
| 35 36 2 0 |
| 37 38 1 0 |
| 38 39 1 0 |
| 39 40 1 0 |
| 40 41 1 0 |
| 41 42 2 0 |
| 41 43 1 0 |
| 3 44 1 0 |
| 3 45 1 0 |
| 3 46 1 0 |
| 4 47 1 0 |
| 5 48 1 1 |
| 8 49 1 0 |
| 8 50 1 0 |
| 9 51 1 0 |
| 9 52 1 0 |
| 10 53 1 0 |
| 10 54 1 0 |
| 11 55 1 0 |
| 13 56 1 0 |
| 13 57 1 0 |
| 14 58 1 0 |
| 14 59 1 0 |
| 15 60 1 0 |
| 16 61 1 1 |
| 19 62 1 0 |
| 19 63 1 0 |
| 21 64 1 0 |
| 22 65 1 0 |
| 23 66 1 0 |
| 24 67 1 0 |
| 26 68 1 0 |
| 27 69 1 0 |
| 28 70 1 1 |
| 31 71 1 0 |
| 31 72 1 0 |
| 32 73 1 0 |
| 33 74 1 0 |
| 34 75 1 1 |
| 35 76 1 0 |
| 37 77 1 0 |
| 37 78 1 0 |
| 38 79 1 0 |
| 38 80 1 0 |
| 39 81 1 0 |
| 39 82 1 0 |
| 40 83 1 0 |
| 42 84 1 0 |
| 42 85 1 0 |
| 43 86 1 0 |
| 43 87 1 0 |
| M CHG 2 13 1 42 1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
