| 6d07_ligand |
| RDKit 3D |
|
|
| 153152 0 0 0 0 0 0 0 0999 V2000 |
| 9.3046 1.4699 1.3001 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 9.8981 0.1548 0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 8.7256 -0.8238 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.9605 -0.9535 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.8958 -0.3698 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.0847 0.5508 2.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.3004 -0.1683 2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.0534 -0.8181 4.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.3170 -1.4194 4.7419 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 8.5480 -1.3948 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2086 -1.8370 -0.8933 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 6.3912 -0.5389 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9333 0.5727 -1.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5606 -2.8540 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7886 -3.9837 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6484 -4.7326 -1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5864 -4.5352 -2.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5884 -5.5577 -1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1022 -0.7467 -1.5679 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1735 0.2650 -2.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 3.4871 1.0232 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8956 0.9501 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1503 -0.4586 -3.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 2.6039 -1.5730 -2.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8072 -0.9915 -4.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4646 1.8833 -1.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6135 2.5281 -0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 0.1484 2.4646 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1267 1.9738 -1.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0654 3.9665 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7967 3.0253 0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2063 2.5727 0.1237 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -2.1848 1.3520 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2187 1.2013 1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9022 2.3045 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8551 3.4307 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6564 4.6787 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8591 5.6947 -1.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.9447 6.4982 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6691 6.4340 -3.0924 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -1.2927 7.4001 -1.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2958 0.5442 1.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1653 -0.8134 1.7258 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.4301 -1.3129 2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7286 -0.5588 3.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8608 -1.2385 4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4503 -0.2744 5.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5904 -0.8505 6.4205 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -2.8273 -1.7502 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7436 -2.3063 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1726 0.2772 7.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1239 -1.9702 7.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.7174 -1.3753 5.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8431 -1.8760 -0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7130 -2.7602 -1.5587 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -4.8006 -2.3723 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5904 -2.3577 -3.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8588 -4.2417 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3791 -5.1009 -2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0393 -2.1362 -2.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2885 -1.6968 -2.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -8.3726 -2.2548 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.0688 -3.2297 -2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4773 -2.1332 -4.1714 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -6.5904 -1.3554 -5.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.8695 -1.8477 -4.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3382 -1.6475 -0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.2571 -2.0161 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.8937 -1.3216 1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9748 -0.4333 1.8285 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| -9.4990 -1.7485 2.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.7055 1.3416 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.9751 2.2290 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6371 1.7725 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.3912 0.3169 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.3704 -0.5952 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.2796 -1.3332 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.4203 1.0236 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.7629 1.3583 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.6620 -0.9248 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.1141 0.5663 2.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.7268 -0.0949 4.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.3229 -1.6331 4.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 15.0671 -0.7217 4.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.6894 -2.1419 4.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.1835 -1.8764 5.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.0929 -1.0336 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3836 -2.2912 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8811 -2.3439 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3413 -3.3267 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.4102 -4.6911 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9116 -3.6105 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0850 -6.1273 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5047 -5.9421 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6089 -1.5740 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7433 1.0088 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3248 0.1948 -3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9128 -1.9804 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0628 -1.4881 -4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2659 -0.1816 -4.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5670 -1.7486 -4.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0354 1.8013 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6659 1.9659 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4616 4.4568 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9861 4.5567 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.1108 3.9982 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4372 3.1260 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7463 3.3680 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5009 1.3889 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9648 2.0798 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8199 3.7013 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2839 3.0208 -3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5116 4.4305 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0741 5.1440 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1206 5.9392 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0099 7.0569 -3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1731 5.8017 -3.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6407 8.0569 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4032 7.4352 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0484 0.6771 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3188 -0.8506 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3030 -1.2348 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3047 -2.3803 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0021 0.4736 3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8331 -0.5226 4.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6366 -1.5672 3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4658 -2.1391 5.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6755 0.0603 6.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8560 0.6098 5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.0132 -0.1094 7.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3854 0.6573 7.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5167 1.0727 6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3098 -1.5904 7.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9674 -2.2822 7.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.7794 -2.8117 6.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3622 -2.2771 5.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.9854 -0.5592 4.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.5728 -1.6356 6.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6939 -1.3356 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7357 -2.5768 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.8989 -4.5160 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2690 -4.4610 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0914 -5.1982 -2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1877 -2.4341 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2854 -0.6031 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2360 -3.1924 -4.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6986 -1.7585 -4.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.8921 -2.0384 -5.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.1423 -0.7988 -4.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.6363 -2.4725 -4.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0137 -0.6900 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.2336 -3.1016 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.2606 -1.7178 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 2 1 0 |
| 2 3 1 0 |
| 2 5 1 0 |
| 3 4 2 0 |
| 3 10 1 0 |
| 5 6 1 0 |
| 6 7 1 0 |
| 7 8 1 0 |
| 8 9 1 0 |
| 10 11 1 0 |
| 11 12 1 0 |
| 11 14 1 0 |
| 12 13 2 0 |
| 12 19 1 0 |
| 14 15 1 0 |
| 15 16 1 0 |
| 16 17 2 0 |
| 16 18 1 0 |
| 19 20 1 0 |
| 20 21 1 0 |
| 20 23 1 0 |
| 21 22 2 0 |
| 21 26 1 0 |
| 23 24 1 0 |
| 23 25 1 0 |
| 26 27 1 0 |
| 27 28 1 0 |
| 27 30 1 0 |
| 28 29 2 0 |
| 28 31 1 0 |
| 31 32 1 0 |
| 32 33 1 0 |
| 32 35 1 0 |
| 33 34 2 0 |
| 33 42 1 0 |
| 35 36 1 0 |
| 36 37 1 0 |
| 37 38 1 0 |
| 38 39 1 0 |
| 39 40 2 0 |
| 39 41 1 0 |
| 42 43 1 0 |
| 43 44 1 0 |
| 43 49 1 0 |
| 44 45 1 0 |
| 45 46 1 0 |
| 46 47 1 0 |
| 47 48 1 0 |
| 48 51 1 0 |
| 48 52 1 0 |
| 48 53 1 0 |
| 49 50 2 0 |
| 49 54 1 0 |
| 54 55 1 0 |
| 55 56 1 0 |
| 55 58 1 0 |
| 56 57 2 0 |
| 56 60 1 0 |
| 58 59 1 0 |
| 60 61 1 0 |
| 61 62 1 0 |
| 61 64 1 0 |
| 62 63 2 0 |
| 62 67 1 0 |
| 64 65 1 0 |
| 64 66 1 0 |
| 67 68 1 0 |
| 68 69 1 0 |
| 69 70 1 0 |
| 69 71 2 0 |
| 1 72 1 0 |
| 1 73 1 0 |
| 1 74 1 0 |
| 2 75 1 6 |
| 5 76 1 0 |
| 5 77 1 0 |
| 6 78 1 0 |
| 6 79 1 0 |
| 7 80 1 0 |
| 7 81 1 0 |
| 8 82 1 0 |
| 8 83 1 0 |
| 9 84 1 0 |
| 9 85 1 0 |
| 9 86 1 0 |
| 10 87 1 0 |
| 11 88 1 6 |
| 14 89 1 0 |
| 14 90 1 0 |
| 15 91 1 0 |
| 15 92 1 0 |
| 18 93 1 0 |
| 18 94 1 0 |
| 19 95 1 0 |
| 20 96 1 6 |
| 23 97 1 6 |
| 24 98 1 0 |
| 25 99 1 0 |
| 25100 1 0 |
| 25101 1 0 |
| 26102 1 0 |
| 27103 1 1 |
| 30104 1 0 |
| 30105 1 0 |
| 30106 1 0 |
| 31107 1 0 |
| 32108 1 1 |
| 35109 1 0 |
| 35110 1 0 |
| 36111 1 0 |
| 36112 1 0 |
| 37113 1 0 |
| 37114 1 0 |
| 38115 1 0 |
| 40116 1 0 |
| 40117 1 0 |
| 41118 1 0 |
| 41119 1 0 |
| 42120 1 0 |
| 43121 1 1 |
| 44122 1 0 |
| 44123 1 0 |
| 45124 1 0 |
| 45125 1 0 |
| 46126 1 0 |
| 46127 1 0 |
| 47128 1 0 |
| 47129 1 0 |
| 51130 1 0 |
| 51131 1 0 |
| 51132 1 0 |
| 52133 1 0 |
| 52134 1 0 |
| 52135 1 0 |
| 53136 1 0 |
| 53137 1 0 |
| 53138 1 0 |
| 54139 1 0 |
| 55140 1 6 |
| 58141 1 0 |
| 58142 1 0 |
| 59143 1 0 |
| 60144 1 0 |
| 61145 1 6 |
| 64146 1 1 |
| 65147 1 0 |
| 66148 1 0 |
| 66149 1 0 |
| 66150 1 0 |
| 67151 1 0 |
| 68152 1 0 |
| 68153 1 0 |
| M CHG 5 1 1 9 1 40 1 48 1 70 -1 |
| M END |
| > <_TriposChargeType> (1) |
| GAST_HUCK |
|
|
| $$$$ |
|
|
