| 6d07_ligand |
| RDKit 3D |
|
|
| 153152 0 0 0 0 0 0 0 0999 V2000 |
| 10.8845 -1.4811 -3.0294 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 9.6931 -1.9546 -2.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 9.0115 -0.6923 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.7122 0.2699 -1.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.1136 -2.9936 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.5505 -2.4564 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.8717 -3.0196 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.8408 -4.5053 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.0333 -4.8269 1.9260 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 7.6502 -0.6754 -1.7381 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9248 0.5790 -1.6336 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 6.2073 0.5911 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6977 -0.4235 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9291 0.7083 -2.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5001 1.3780 -4.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5987 0.6617 -4.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.4259 -0.1329 -4.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6912 1.0801 -6.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.1885 1.8228 0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7580 1.9529 1.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 4.2603 2.2842 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6038 2.0989 2.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5370 3.1124 2.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 7.7962 3.2991 1.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8195 2.8289 3.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7636 2.9732 0.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3416 3.2906 0.6966 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 1.5862 2.0123 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0823 1.1480 -0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0667 4.3916 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2876 1.9381 0.7714 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4603 0.6915 0.6827 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -1.9718 0.9487 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5518 1.8491 1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1332 -0.2701 1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1830 0.3035 3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4935 0.0847 4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5738 0.9049 3.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.8729 0.6625 3.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3056 -0.1181 4.7098 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -4.7686 1.2404 2.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6089 0.0452 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0570 -0.1981 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -4.5647 -0.5070 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3259 0.6218 -2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5540 1.4867 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9834 2.4704 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0100 3.5247 -2.4167 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -4.2063 -1.3632 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2812 -1.6495 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5606 4.2683 -3.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3753 2.8817 -2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2031 4.5334 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4049 -2.0144 0.8455 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6779 -3.0434 1.8522 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -6.8240 -4.0169 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3045 -4.7266 2.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8834 -2.4475 3.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4628 -1.1214 3.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0890 -4.1620 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2537 -4.9281 -0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -9.4221 -3.9221 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.1710 -3.7560 0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5647 -6.2575 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -7.3862 -7.0889 0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.6265 -7.0653 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.4021 -3.1023 -1.4414 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.7395 -1.6771 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4983 -0.8197 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5381 -1.4312 -0.3503 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| -8.5013 0.3889 -1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.5089 -0.9169 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.4166 -0.8005 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.4845 -2.2102 -3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.0401 -2.4347 -2.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.8802 -3.6574 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.2315 -3.6328 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.6389 -1.3647 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.7542 -2.6861 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.6775 -2.8294 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.1135 -2.4357 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.9598 -4.7877 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.9072 -5.1302 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.9702 -4.3989 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.1346 -5.8452 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.9201 -4.5009 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0893 -1.5225 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.6273 1.4258 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0910 1.3363 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5017 -0.2685 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6630 1.5570 -4.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8965 2.3655 -3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3460 0.5961 -6.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.8963 1.4722 -6.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9895 2.4228 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9310 1.0074 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9891 4.0609 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2716 4.0078 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3146 3.6862 4.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9011 2.6198 4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5102 1.9794 3.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2136 2.7367 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0043 3.6048 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6143 5.3053 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0021 4.6286 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3822 4.0780 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0417 2.6431 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1392 0.1885 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7509 -1.1722 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9030 -0.6045 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5964 -0.2178 3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0893 1.3654 3.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3421 0.3580 5.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7853 -0.9704 3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3940 1.5996 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2909 -0.3780 4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6818 -0.5424 5.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4598 1.8064 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.7528 0.9951 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0740 -0.7884 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5653 0.6774 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6278 -0.7627 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0466 -1.4102 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0021 0.1424 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4962 1.2702 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2531 2.0409 -3.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3830 0.8373 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.4124 1.9538 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1063 3.0356 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5988 3.5869 -4.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5456 4.6408 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2488 5.1033 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.8041 2.5839 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.0215 3.6492 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2555 2.0527 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4827 3.9838 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9932 5.2276 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2509 5.0575 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2356 -1.6047 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7946 -3.6961 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9067 -2.3605 3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5023 -3.0617 3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3833 -1.2670 2.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9725 -3.2668 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0072 -5.1592 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.9078 -6.1031 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9518 -7.0593 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.5900 -6.5419 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.7910 -8.0236 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.3003 -7.3116 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6078 -3.2214 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.1305 -1.3563 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.5107 -1.5473 -0.5176 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 1 |
| 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 1 |
| 23 97 1 1 |
| 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 6 |
| 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 1 |
| 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 |
|
|
| $$$$ |
|
|
