HMDB0256681 RDKit 3D Polymyxin B(1) 183184 0 0 0 0 0 0 0 0999 V2000 17.3982 -1.7418 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8040 -0.6355 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6816 0.4546 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6590 0.8740 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4629 -0.2588 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2543 0.5646 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7768 1.2541 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4687 1.9866 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4135 0.9784 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6437 -0.2116 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2585 1.4091 -0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1800 0.5490 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -0.8902 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5543 -1.0527 -2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9258 -0.5830 -3.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 0.8313 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6556 2.0508 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -0.1778 0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 0.2644 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -0.6198 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 -1.8718 0.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 -0.1691 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -1.1376 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 -1.6695 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -2.6851 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -3.8476 -1.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 -0.5050 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 0.7943 -0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -1.1541 -0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 -0.4078 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.4810 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 -1.8341 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -2.5376 0.6533 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -3.7156 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3232 -4.7045 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 -3.9814 2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -5.3567 2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -5.5999 4.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 -6.3164 1.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -3.0270 3.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4074 -1.9139 3.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.7784 3.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8207 -1.8838 4.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3238 -0.5013 4.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 0.5078 3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8163 1.7590 4.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7445 -2.6485 3.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4557 -2.4478 2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7523 -2.2581 2.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1193 -2.3945 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3373 -2.5086 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0480 -3.8397 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2084 -4.9628 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0765 -1.5082 0.3908 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7997 -0.6546 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 -1.2716 -1.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 0.7670 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3519 1.2846 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3340 1.2742 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6779 1.8007 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9765 2.3525 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 1.6501 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 2.9467 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9382 3.7711 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 3.5385 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 4.9675 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9014 5.1379 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2924 5.0682 -3.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6023 5.2319 -3.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5801 5.4779 -2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2338 5.5558 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9040 5.3868 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 2.7487 -2.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 1.9287 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 1.3492 -4.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 1.6131 -2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 2.3599 -3.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 3.8380 -3.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 4.6193 -4.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 0.2067 -2.7549 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0345 -0.7214 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -1.9859 -2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 0.1055 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 0.6730 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 -1.2112 2.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2989 -2.2268 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8332 -2.5514 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7062 -1.3957 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7280 -0.1540 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8907 -1.0309 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0120 1.2512 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6444 1.9612 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7926 0.4185 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5790 0.4935 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2448 -1.1176 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6430 -0.8196 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4185 -0.0498 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4511 1.3933 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4443 2.0640 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5002 0.5679 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6800 2.6060 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1587 2.6510 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1983 2.4572 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9424 0.8615 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6178 -1.4829 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8898 -1.3487 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4145 -0.4053 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8121 -2.1185 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0216 -1.3018 -4.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2303 0.3736 -3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3235 -1.1673 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 1.3020 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 0.8274 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -1.9975 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 -0.7954 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -2.0148 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -3.0510 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -2.3316 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -4.4690 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -3.6429 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 -2.1768 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 0.6850 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 0.1616 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 0.0272 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 -1.7660 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -2.4156 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -2.0664 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0604 -4.0337 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 -5.3863 3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -6.1715 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 -6.1091 4.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 -4.6108 4.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 -6.2035 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 -3.2071 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8174 -2.3842 5.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3507 -0.6738 4.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 -0.1152 5.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2755 0.7110 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9066 0.2362 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 2.5448 3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9454 1.6978 5.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9411 -3.6309 3.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6792 -3.5004 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 -2.4314 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1230 -1.7503 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8992 -3.8619 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5150 -3.9575 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7745 -5.7045 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8335 -5.4372 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2380 -1.6071 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 0.9167 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 2.4006 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8212 0.8843 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5126 0.3750 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2951 2.0452 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0582 1.0059 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4101 2.6955 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9975 3.3351 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9645 2.2116 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6753 2.2927 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9455 1.1512 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 3.6407 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2554 5.5309 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 5.4344 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5585 4.8826 -4.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8507 5.1705 -4.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6220 5.6020 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0279 5.7418 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7299 5.4830 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 2.8138 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 1.9758 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 2.2313 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 1.9883 -4.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 4.2259 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 4.0231 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 5.1931 -3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 5.2554 -4.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.1427 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0941 0.7174 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 1.6690 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 0.8730 4.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 0.0567 3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -1.5660 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 23 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 36 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 43 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 50 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 57 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 2 0 70 71 1 0 71 72 2 0 65 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 76 80 1 0 80 81 1 0 81 82 2 0 19 83 1 0 83 84 1 0 83 85 1 0 81 30 1 0 72 67 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 2 90 1 0 3 91 1 0 4 92 1 0 4 93 1 0 4 94 1 0 5 95 1 0 5 96 1 0 6 97 1 0 6 98 1 0 7 99 1 0 7100 1 0 8101 1 0 8102 1 0 11103 1 0 12104 1 0 13105 1 0 13106 1 0 14107 1 0 14108 1 0 15109 1 0 15110 1 0 18111 1 0 19112 1 0 22113 1 0 23114 1 0 24115 1 0 24116 1 0 25117 1 0 25118 1 0 26119 1 0 26120 1 0 29121 1 0 30122 1 0 31123 1 0 31124 1 0 32125 1 0 32126 1 0 33127 1 0 36128 1 0 37129 1 0 38130 1 0 38131 1 0 38132 1 0 39133 1 0 40134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 47142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 57151 1 0 58152 1 0 58153 1 0 59154 1 0 60155 1 0 60156 1 0 60157 1 0 61158 1 0 61159 1 0 61160 1 0 62161 1 0 65162 1 0 66163 1 0 66164 1 0 68165 1 0 69166 1 0 70167 1 0 71168 1 0 72169 1 0 73170 1 0 76171 1 0 77172 1 0 77173 1 0 78174 1 0 78175 1 0 79176 1 0 79177 1 0 80178 1 0 83179 1 0 84180 1 0 84181 1 0 84182 1 0 85183 1 0 M END