| 6d07_ligand |
| RDKit 3D |
|
|
| 153152 0 0 0 0 0 0 0 0999 V2000 |
| 10.9846 0.6881 -3.5017 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 11.2876 -0.5775 -2.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 10.4187 -0.6802 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.8413 -1.1832 -0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.8117 -0.5839 -2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.4530 -1.6531 -1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.2035 -3.1185 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.8551 -4.0441 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.7991 -5.4546 -1.3697 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| 9.1197 -0.2118 -1.5475 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1422 -0.5004 -0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 6.7403 -0.5250 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5408 -0.0564 -2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.2476 0.4538 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0132 1.9376 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5816 2.3969 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5961 1.6745 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.4461 3.7462 0.7942 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7819 -1.1198 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3439 -1.1149 -0.6358 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 3.6843 -1.3340 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2212 -2.0659 1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9625 -2.2536 -1.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 4.8253 -2.2541 -2.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5200 -2.1447 -2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4870 -0.6803 0.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9215 -0.7458 2.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 0.3890 -0.6019 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2574 -1.2351 3.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5845 0.3036 3.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2080 0.3966 1.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6600 0.5945 1.7523 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -2.1721 1.5192 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7654 2.6768 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1427 1.1881 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3316 2.3908 3.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1067 3.1829 4.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2824 4.2373 5.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8167 5.3452 4.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0656 5.6497 3.4219 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -0.0493 6.1809 5.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0957 0.9532 -0.2367 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0918 1.7807 -0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| -3.9919 1.6206 -2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9242 2.5520 -3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3296 1.9721 -3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2829 2.7537 -4.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8019 4.1081 -3.8620 N 0 0 0 0 0 4 0 0 0 0 0 0 |
| -5.4912 1.4191 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2828 2.2908 -0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9125 5.2522 -4.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9528 4.1572 -2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.2036 4.3396 -4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8207 0.0928 -0.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0182 -0.5624 0.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -6.8587 -2.0426 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8277 -2.4038 -0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3512 -0.0104 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.3808 -0.3648 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9176 -2.8515 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.9395 -4.3165 -0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -7.2801 -4.9319 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3598 -4.3828 1.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3329 -4.8599 -1.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| -7.8565 -4.1207 -2.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.6629 -6.3326 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8248 -6.1568 1.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8913 -6.4667 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.2368 -5.9320 3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.0399 -5.5008 2.5649 O 0 0 0 0 0 1 0 0 0 0 0 0 |
| -9.3525 -6.0005 4.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.0007 0.7408 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.5690 0.7668 -4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.1704 1.5232 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.0060 -1.4079 -3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.3106 -0.6403 -3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.1091 0.3848 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.1608 -1.4854 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.5363 -1.4833 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.6229 -3.3094 -2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.1281 -3.3265 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.9181 -3.8105 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 13.3403 -3.9894 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.3848 -5.6220 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 14.1514 -6.0852 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 12.8424 -5.7743 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6563 -0.1886 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3467 -1.5243 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5605 0.1241 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.2553 0.3599 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3058 2.1932 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6445 2.5227 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.2308 4.3781 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5153 4.1041 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0215 -1.5402 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1002 -0.1312 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.1050 -3.2264 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8194 -1.3523 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3050 -1.1330 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8207 -2.3620 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3239 -2.8409 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2496 0.1102 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1480 -1.7426 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4118 1.3185 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1906 0.2611 4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6688 0.1503 3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3244 0.9083 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1199 -0.3957 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1040 0.4111 3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1983 1.4665 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3786 2.0538 4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0780 3.0616 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9953 3.6583 4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4506 2.5295 5.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0674 4.1159 6.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6710 5.0582 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6981 6.4930 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4736 6.9273 4.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0213 6.1111 6.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2786 -0.0521 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9105 2.8319 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1503 0.5746 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9563 1.8574 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9631 3.5298 -2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4746 2.7093 -4.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8324 1.7899 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2061 0.9810 -3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8310 2.9309 -5.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.1730 2.1255 -4.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3335 6.1941 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9080 5.1116 -3.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8924 5.2532 -5.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5381 3.2947 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4693 5.0863 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9598 4.1530 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.5425 5.3410 -4.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.1302 4.2603 -5.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.8789 3.5762 -4.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1764 -0.5761 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9520 -0.4974 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3421 1.0807 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5956 -0.4077 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.2411 -0.1272 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.5921 -2.4852 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.0140 -4.5460 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2445 -4.7399 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4606 -4.5112 -3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.7490 -6.4928 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2001 -6.9860 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3105 -6.6449 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.7800 -6.2544 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.8728 -7.5579 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.0458 -6.0205 3.3956 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 6 |
| 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 6 |
| 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 |
|
|
| $$$$ |
|
|
