| 6e4v_ligand |
| RDKit 3D |
|
|
| 105110 0 0 0 0 0 0 0 0999 V2000 |
| -5.5354 1.4655 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4106 2.2554 0.4781 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -5.6784 1.3782 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5282 0.6676 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9283 -0.3464 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7609 -1.0284 -0.8374 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -2.1955 -1.2293 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6147 0.4792 2.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0369 2.7549 0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7676 -1.7051 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8844 -0.7452 -1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0718 3.6012 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3517 3.0896 3.0433 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -3.3278 2.3706 3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3105 1.5547 3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3080 2.2960 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8117 4.6489 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6393 2.3662 2.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7930 -2.6869 -2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6897 -2.4605 -3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9015 -2.9630 -5.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0984 -4.4367 -5.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9826 -5.1238 -4.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6469 -1.8267 -3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5583 1.2661 1.5345 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 0.4730 1.5536 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6447 2.4050 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6836 3.0393 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4576 4.1237 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9184 4.3393 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8802 3.2066 -1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6690 -0.1012 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3272 0.8735 -0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7703 2.3440 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7123 1.3972 -2.2368 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 4.5591 -0.0608 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6851 -0.6699 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6130 -0.4189 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3842 -1.1477 -0.0414 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 1.9484 -2.0854 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7602 -2.9259 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3415 -3.8536 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2047 -4.6412 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8042 -4.4174 4.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6233 -5.1660 5.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7978 2.8893 -1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3944 -1.2389 -0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5541 -2.2200 0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8733 -4.0890 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1119 1.7956 -1.8799 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0707 2.2380 -2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8347 2.3385 -4.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4147 2.6030 -2.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2044 -0.8287 -0.1775 Fe 0 0 0 0 0 6 0 0 0 0 0 0 |
| -6.1580 3.0927 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4859 0.6390 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0940 2.0539 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7731 1.3893 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9147 0.1646 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7285 -1.1143 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7003 0.0571 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2462 2.5314 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6478 3.9926 3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7532 3.0700 4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8386 1.6934 4.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6760 0.6496 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6665 1.1189 3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6614 3.1429 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5059 2.7479 2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4270 2.5700 3.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5927 -1.9393 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4389 -2.8174 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2330 -3.7187 -2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0580 -2.7116 -5.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7960 -2.4867 -5.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2324 -4.7560 -6.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9835 -4.8323 -4.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1806 -4.7737 -5.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9854 -1.7703 -4.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2825 3.0744 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0904 2.8085 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3447 5.0550 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5027 3.8509 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9434 4.7977 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6794 5.0335 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7405 1.5670 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3413 -0.5335 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5942 -0.3430 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6474 -0.3298 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7405 -1.7898 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9279 -0.4437 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3165 0.6645 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8524 -2.7930 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2722 -4.5008 3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0037 -5.7278 3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9256 -3.3555 5.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7666 -4.7758 5.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2924 -5.6990 5.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5948 -4.8733 3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3830 -3.1494 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5680 -4.3789 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3350 1.7229 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.1480 2.1691 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.5659 3.6936 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6480 2.1965 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2 1 1 0 |
| 1 8 2 0 |
| 1 18 1 0 |
| 3 2 1 0 |
| 2 9 1 0 |
| 4 3 1 0 |
| 5 4 1 0 |
| 6 5 1 0 |
| 7 6 2 0 |
| 6 10 1 0 |
| 7 11 1 0 |
| 24 7 1 0 |
| 9 12 1 0 |
| 12 13 1 0 |
| 12 17 2 0 |
| 13 14 1 0 |
| 18 13 1 0 |
| 14 15 1 0 |
| 15 16 1 0 |
| 16 25 1 0 |
| 20 19 1 0 |
| 20 21 1 0 |
| 20 24 2 0 |
| 21 22 1 0 |
| 22 23 1 0 |
| 25 26 2 0 |
| 25 32 1 0 |
| 26 27 1 0 |
| 26 33 1 0 |
| 27 28 2 0 |
| 28 29 1 0 |
| 29 30 1 0 |
| 30 31 1 0 |
| 31 34 1 0 |
| 34 35 1 0 |
| 34 46 2 0 |
| 35 36 1 0 |
| 35 50 1 0 |
| 36 37 1 0 |
| 37 38 1 0 |
| 38 39 1 0 |
| 39 40 2 0 |
| 39 47 1 0 |
| 40 41 1 0 |
| 40 48 1 0 |
| 41 42 2 0 |
| 42 43 1 0 |
| 42 49 1 0 |
| 43 44 1 0 |
| 44 45 1 0 |
| 50 51 1 0 |
| 51 52 2 0 |
| 51 53 1 0 |
| 10 54 1 0 |
| 54 11 1 0 |
| 54 32 1 0 |
| 54 33 1 0 |
| 54 47 1 0 |
| 54 48 1 0 |
| 2 55 1 1 |
| 3 56 1 0 |
| 3 57 1 0 |
| 4 58 1 0 |
| 4 59 1 0 |
| 5 60 1 0 |
| 5 61 1 0 |
| 9 62 1 0 |
| 13 63 1 1 |
| 14 64 1 0 |
| 14 65 1 0 |
| 15 66 1 0 |
| 15 67 1 0 |
| 16 68 1 0 |
| 16 69 1 0 |
| 18 70 1 0 |
| 19 71 1 0 |
| 19 72 1 0 |
| 19 73 1 0 |
| 21 74 1 0 |
| 21 75 1 0 |
| 22 76 1 0 |
| 22 77 1 0 |
| 23 78 1 0 |
| 24 79 1 0 |
| 27 80 1 0 |
| 28 81 1 0 |
| 29 82 1 0 |
| 29 83 1 0 |
| 30 84 1 0 |
| 30 85 1 0 |
| 35 86 1 6 |
| 36 87 1 0 |
| 36 88 1 0 |
| 37 89 1 0 |
| 37 90 1 0 |
| 38 91 1 0 |
| 38 92 1 0 |
| 41 93 1 0 |
| 43 94 1 0 |
| 43 95 1 0 |
| 44 96 1 0 |
| 44 97 1 0 |
| 45 98 1 0 |
| 49 99 1 0 |
| 49100 1 0 |
| 49101 1 0 |
| 50102 1 0 |
| 53103 1 0 |
| 53104 1 0 |
| 53105 1 0 |
| M CHG 4 6 1 25 1 39 1 54 7 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
