| 6cjr_ligand |
| RDKit 3D |
|
|
| 60 63 0 0 0 0 0 0 0 0999 V2000 |
| 3.3026 0.2476 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.4810 -1.1012 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1674 -2.2086 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8227 -3.4540 -4.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1273 -2.1842 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4092 -2.8206 -2.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7625 -0.5224 -1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9285 -0.4701 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8666 -1.0384 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4353 -0.5248 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0071 -1.2579 0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6366 -0.1927 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8847 1.3090 1.8227 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 5.2544 1.7483 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6391 0.8631 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8063 -0.5407 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2925 0.7590 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1054 0.7986 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1189 3.2332 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0375 4.4535 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1226 -2.7600 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3069 -2.3848 1.4972 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8581 1.8285 2.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1749 -0.3921 1.3763 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1006 -1.0202 3.1799 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6938 1.9833 2.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2228 -2.8506 -3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4920 -0.6442 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3101 2.0489 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5975 3.0856 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8348 1.9066 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8750 2.6695 2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0894 -1.0787 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6320 1.0823 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5673 -3.7524 -4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9257 -3.2557 -4.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1182 -2.6374 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4441 -1.2079 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6837 0.2929 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5550 -0.7267 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3951 -0.4844 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6777 1.5947 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3439 1.7231 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9405 2.7860 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5157 1.4506 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3461 0.0608 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2930 3.8661 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6068 3.7138 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5206 4.8067 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0400 4.3966 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1999 5.2123 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3548 -3.6541 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9140 2.9272 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6693 -1.6890 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5569 -0.6493 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2351 1.8910 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6005 2.4688 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0290 3.4135 3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2306 1.7073 3.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2056 2.5796 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7 1 1 0 |
| 1 15 1 0 |
| 1 28 1 0 |
| 2 3 2 0 |
| 2 7 1 0 |
| 10 2 1 0 |
| 21 3 1 0 |
| 3 27 1 0 |
| 27 4 1 0 |
| 9 5 1 0 |
| 5 21 2 0 |
| 27 6 2 0 |
| 8 9 1 0 |
| 8 11 1 0 |
| 18 8 1 0 |
| 9 10 2 0 |
| 16 11 2 0 |
| 12 13 1 0 |
| 28 12 1 0 |
| 14 13 1 0 |
| 13 26 1 0 |
| 15 14 1 0 |
| 17 16 1 0 |
| 16 33 1 0 |
| 17 18 2 0 |
| 31 17 1 0 |
| 18 29 1 0 |
| 19 30 1 0 |
| 19 31 1 0 |
| 30 20 1 0 |
| 33 22 1 0 |
| 31 23 2 0 |
| 33 24 1 0 |
| 33 25 1 0 |
| 29 30 1 0 |
| 30 32 1 0 |
| 1 34 1 1 |
| 4 35 1 0 |
| 4 36 1 0 |
| 5 37 1 0 |
| 7 38 1 0 |
| 10 39 1 0 |
| 12 40 1 0 |
| 12 41 1 0 |
| 13 42 1 1 |
| 14 43 1 0 |
| 14 44 1 0 |
| 15 45 1 0 |
| 15 46 1 0 |
| 19 47 1 0 |
| 19 48 1 0 |
| 20 49 1 0 |
| 20 50 1 0 |
| 20 51 1 0 |
| 21 52 1 0 |
| 26 53 1 0 |
| 28 54 1 0 |
| 28 55 1 0 |
| 29 56 1 0 |
| 29 57 1 0 |
| 32 58 1 0 |
| 32 59 1 0 |
| 32 60 1 0 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
