Showing NP-Card for Aflastatin B (NP0023920)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:56:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:43:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023920 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Aflastatin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Aflastatin B is found in Streptomyces and Streptomyces sp. MRI 142. It was first documented in 1998 (PMID: 9918395). Based on a literature review very few articles have been published on (4Z)-4-[(2E)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene]-5-hydroxy-2-methyl-3,4-dihydro-2H-pyrrol-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023920 (Aflastatin B)Mrv1652307042108223D 199200 0 0 0 0 999 V2000 21.2720 -2.1529 3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7150 -1.4745 1.8648 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5427 -0.5828 2.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9711 0.1111 0.9803 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4951 -0.8700 -0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9340 -0.1705 -1.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7638 0.7094 -0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5641 -0.0175 -0.3996 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0353 -1.0712 -1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5650 -0.6580 -2.6415 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5220 0.0099 -3.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1644 -0.2988 -2.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5545 0.8314 -2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4062 1.9386 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 0.6218 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6353 1.2931 0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0988 0.3544 1.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2206 0.8368 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7472 1.8224 3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 1.1568 1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1509 0.3423 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 0.9204 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6286 1.6123 4.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 1.4460 3.1264 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9517 1.1680 4.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.9719 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5811 1.7607 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.4271 2.0562 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5654 -0.8753 0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4736 -0.8238 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 0.1266 0.4767 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6830 -0.2496 -0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7983 0.7620 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.6526 -0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3382 -2.0597 -1.8336 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0805 -1.8787 -3.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -1.9630 -1.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4706 -2.4581 -3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -0.7657 -1.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6466 -0.6258 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -0.7514 -1.7454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8650 0.6141 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -1.8741 -1.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7377 -3.0745 -1.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.0594 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3550 -1.0389 0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5403 -1.5156 2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 -0.9030 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3855 -2.3033 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6118 0.0651 0.9046 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9474 -0.2299 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6478 0.7923 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9246 1.6299 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6580 -0.0639 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0863 -0.9259 -1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6322 0.8240 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6315 -0.0039 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2636 1.8982 -0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1381 2.6107 -1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0612 1.5864 0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4223 2.8572 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4364 1.0141 0.2596 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2775 0.7232 1.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5193 1.9949 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5589 0.0368 1.3167 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.6147 0.7152 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.2657 0.7883 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9214 0.4290 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1356 0.3677 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1556 0.6757 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2274 0.1031 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9903 0.0620 2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4654 -0.1140 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0731 -0.1748 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5488 -0.1176 -1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.5041 -0.3363 -0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.6594 -0.9917 1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.2176 -2.4268 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6046 -0.2621 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6100 0.1492 3.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 2.0068 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1159 3.1920 -1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1298 1.1615 -1.9060 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7807 -0.1154 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2873 1.2111 -2.8447 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1354 0.3540 -3.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9332 -1.4696 3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7559 -3.1197 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3950 -2.4045 3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4748 -0.9710 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2947 -2.3032 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8998 0.1526 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7116 -1.1540 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1325 0.7462 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7017 0.8229 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4133 -1.4205 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7766 -1.5481 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7582 -0.8993 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7511 0.5032 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0769 1.4422 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5333 1.3410 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9838 -0.5819 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9050 0.7160 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1421 -1.5216 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7726 -1.9020 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6263 -1.7234 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3606 -0.1649 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0831 -0.0015 -3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5231 -1.2141 -2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 2.3513 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2258 2.0666 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6038 -0.5256 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0414 -0.0305 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1637 -0.0669 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 2.6946 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 2.2443 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 -0.5396 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.1427 3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 1.0294 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 2.5891 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 1.0594 4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 1.2265 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.7112 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -1.1720 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -0.5582 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.8983 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -1.7417 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 1.0690 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 0.3220 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.1687 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.6168 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -1.8904 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -2.3062 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -3.2910 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -0.9299 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.8191 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -3.5449 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -2.3502 -4.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -1.8097 -3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 0.1577 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 0.3057 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -0.7003 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 0.6516 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 1.3300 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.9885 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -1.7434 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 -3.8694 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 -3.0354 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 -2.2614 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 -0.0440 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 -1.3192 2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -0.7638 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 -2.1626 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 -2.8579 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -2.8767 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 0.9585 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9279 -0.1402 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1577 1.5204 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 2.5846 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 0.9681 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 1.7677 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1872 -0.7382 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5751 -1.7895 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 1.3404 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8094 -1.0047 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1713 -0.2464 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5246 0.5751 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 2.7028 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7931 2.5210 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5921 1.0304 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7361 3.3696 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8121 1.7534 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2618 0.0471 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6438 0.0898 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4316 1.8007 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7363 2.8549 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7168 2.1676 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0011 -0.0554 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4403 -1.0232 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5167 1.8906 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0973 1.7596 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2510 0.2471 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8856 0.0986 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9762 0.1906 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0669 1.3609 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1105 -0.0794 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3826 1.5121 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9350 1.0099 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.1852 -0.0136 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.6695 -0.8577 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.0573 -3.1424 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5999 -2.7580 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5512 -2.5524 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6987 2.2676 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3458 3.6318 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 1.6935 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 -0.5345 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 2.2850 -3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 0.8413 -4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 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0 0 38137 1 0 0 0 0 38138 1 0 0 0 0 38139 1 0 0 0 0 39140 1 6 0 0 0 40141 1 0 0 0 0 41142 1 6 0 0 0 42143 1 0 0 0 0 42144 1 0 0 0 0 42145 1 0 0 0 0 43146 1 6 0 0 0 44147 1 0 0 0 0 45148 1 0 0 0 0 45149 1 0 0 0 0 46150 1 1 0 0 0 47151 1 0 0 0 0 48152 1 6 0 0 0 49153 1 0 0 0 0 49154 1 0 0 0 0 49155 1 0 0 0 0 50156 1 1 0 0 0 51157 1 0 0 0 0 52158 1 1 0 0 0 53159 1 0 0 0 0 53160 1 0 0 0 0 53161 1 0 0 0 0 54162 1 1 0 0 0 55163 1 0 0 0 0 56164 1 6 0 0 0 57165 1 0 0 0 0 57166 1 0 0 0 0 57167 1 0 0 0 0 58168 1 1 0 0 0 59169 1 0 0 0 0 60170 1 1 0 0 0 61171 1 0 0 0 0 62172 1 0 0 0 0 62173 1 0 0 0 0 63174 1 1 0 0 0 64175 1 0 0 0 0 64176 1 0 0 0 0 64177 1 0 0 0 0 65178 1 0 0 0 0 65179 1 0 0 0 0 66180 1 1 0 0 0 67181 1 0 0 0 0 67182 1 0 0 0 0 67183 1 0 0 0 0 68184 1 0 0 0 0 70185 1 0 0 0 0 70186 1 0 0 0 0 70187 1 0 0 0 0 72188 1 0 0 0 0 76189 1 0 0 0 0 77190 1 1 0 0 0 78191 1 0 0 0 0 78192 1 0 0 0 0 78193 1 0 0 0 0 81194 1 1 0 0 0 82195 1 0 0 0 0 83196 1 6 0 0 0 84197 1 0 0 0 0 85198 1 6 0 0 0 86199 1 0 0 0 0 M END 3D MOL for NP0023920 (Aflastatin B)RDKit 3D 199200 0 0 0 0 0 0 0 0999 V2000 21.2720 -2.1529 3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7150 -1.4745 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5427 -0.5828 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9711 0.1111 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4951 -0.8700 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9340 -0.1705 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7638 0.7094 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5641 -0.0175 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0353 -1.0712 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5650 -0.6580 -2.6415 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5220 0.0099 -3.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1644 -0.2988 -2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5545 0.8314 -2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4062 1.9386 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 0.6218 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6353 1.2931 0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0988 0.3544 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2206 0.8368 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7472 1.8224 3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 1.1568 1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1509 0.3423 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 0.9204 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6286 1.6123 4.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 1.4460 3.1264 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9517 1.1680 4.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.9719 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5811 1.7607 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.4271 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.8753 0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4736 -0.8238 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 0.1266 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -0.2496 -0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7983 0.7620 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.6526 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -2.0597 -1.8336 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0805 -1.8787 -3.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -1.9630 -1.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4706 -2.4581 -3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -0.7657 -1.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6466 -0.6258 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -0.7514 -1.7454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8650 0.6141 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -1.8741 -1.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7377 -3.0745 -1.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.0594 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -1.0389 0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5403 -1.5156 2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 -0.9030 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3855 -2.3033 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6118 0.0651 0.9046 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9474 -0.2299 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6478 0.7923 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9246 1.6299 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6580 -0.0639 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0863 -0.9259 -1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6322 0.8240 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6315 -0.0039 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2636 1.8982 -0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1381 2.6107 -1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0612 1.5864 0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4223 2.8572 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4364 1.0141 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2775 0.7232 1.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5193 1.9949 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5589 0.0368 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6147 0.7152 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.2657 0.7883 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9214 0.4290 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1356 0.3677 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1556 0.6757 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2274 0.1031 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9903 0.0620 2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4654 -0.1140 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0731 -0.1748 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5488 -0.1176 -1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.5041 -0.3363 -0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.6594 -0.9917 1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.2176 -2.4268 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6046 -0.2621 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6100 0.1492 3.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 2.0068 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1159 3.1920 -1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1298 1.1615 -1.9060 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7807 -0.1154 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2873 1.2111 -2.8447 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1354 0.3540 -3.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9332 -1.4696 3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7559 -3.1197 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3950 -2.4045 3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4748 -0.9710 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2947 -2.3032 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8998 0.1526 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7116 -1.1540 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1325 0.7462 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7017 0.8229 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4133 -1.4205 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7766 -1.5481 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7582 -0.8993 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7511 0.5032 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0769 1.4422 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5333 1.3410 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9838 -0.5819 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9050 0.7160 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1421 -1.5216 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7726 -1.9020 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6263 -1.7234 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3606 -0.1649 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0831 -0.0015 -3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5231 -1.2141 -2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 2.3513 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2258 2.0666 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6038 -0.5256 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0414 -0.0305 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1637 -0.0669 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 2.6946 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 2.2443 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 -0.5396 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.1427 3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 1.0294 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 2.5891 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 1.0594 4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 1.2265 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.7112 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -1.1720 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -0.5582 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.8983 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -1.7417 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 1.0690 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 0.3220 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.1687 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.6168 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -1.8904 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -2.3062 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -3.2910 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -0.9299 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -2.8191 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -3.5449 -3.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -2.3502 -4.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -1.8097 -3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 0.1577 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 0.3057 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 -0.7003 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 0.6516 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 1.3300 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.9885 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -1.7434 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 -3.8694 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 -3.0354 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 -2.2614 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 -0.0440 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 -1.3192 2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 -0.7638 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 -2.1626 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 -2.8579 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -2.8767 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 0.9585 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9279 -0.1402 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1577 1.5204 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 2.5846 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 0.9681 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 1.7677 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1872 -0.7382 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5751 -1.7895 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0004 1.3404 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8094 -1.0047 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1713 -0.2464 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5246 0.5751 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 2.7028 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7931 2.5210 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5921 1.0304 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7361 3.3696 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8121 1.7534 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2618 0.0471 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6438 0.0898 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4316 1.8007 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7363 2.8549 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7168 2.1676 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0011 -0.0554 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4403 -1.0232 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5167 1.8906 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0973 1.7596 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2510 0.2471 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8856 0.0986 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9762 0.1906 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0669 1.3609 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1105 -0.0794 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3826 1.5121 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9350 1.0099 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.1852 -0.0136 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.6695 -0.8577 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.0573 -3.1424 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5999 -2.7580 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5512 -2.5524 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6987 2.2676 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3458 3.6318 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 1.6935 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 -0.5345 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 2.2850 -3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 0.8413 -4.7585 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 2 0 69 70 1 0 69 71 1 0 71 72 1 0 71 73 2 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 77 79 1 0 79 80 2 0 16 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 85 13 1 0 79 73 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 0 2 91 1 0 3 92 1 0 3 93 1 0 4 94 1 0 4 95 1 0 5 96 1 0 5 97 1 0 6 98 1 0 6 99 1 0 7100 1 0 7101 1 0 8102 1 0 8103 1 0 9104 1 0 9105 1 0 10106 1 6 11107 1 0 12108 1 0 12109 1 0 14110 1 0 16111 1 1 17112 1 0 17113 1 0 18114 1 1 19115 1 0 20116 1 6 21117 1 0 22118 1 1 23119 1 0 24120 1 6 25121 1 0 26122 1 6 27123 1 0 28124 1 0 28125 1 0 29126 1 1 30127 1 0 31128 1 0 31129 1 0 32130 1 6 33131 1 0 34132 1 0 34133 1 0 35134 1 1 36135 1 0 37136 1 1 38137 1 0 38138 1 0 38139 1 0 39140 1 6 40141 1 0 41142 1 6 42143 1 0 42144 1 0 42145 1 0 43146 1 6 44147 1 0 45148 1 0 45149 1 0 46150 1 1 47151 1 0 48152 1 6 49153 1 0 49154 1 0 49155 1 0 50156 1 1 51157 1 0 52158 1 1 53159 1 0 53160 1 0 53161 1 0 54162 1 1 55163 1 0 56164 1 6 57165 1 0 57166 1 0 57167 1 0 58168 1 1 59169 1 0 60170 1 1 61171 1 0 62172 1 0 62173 1 0 63174 1 1 64175 1 0 64176 1 0 64177 1 0 65178 1 0 65179 1 0 66180 1 1 67181 1 0 67182 1 0 67183 1 0 68184 1 0 70185 1 0 70186 1 0 70187 1 0 72188 1 0 76189 1 0 77190 1 1 78191 1 0 78192 1 0 78193 1 0 81194 1 1 82195 1 0 83196 1 6 84197 1 0 85198 1 6 86199 1 0 M END 3D SDF for NP0023920 (Aflastatin B)Mrv1652307042108223D 199200 0 0 0 0 999 V2000 21.2720 -2.1529 3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7150 -1.4745 1.8648 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5427 -0.5828 2.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9711 0.1111 0.9803 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4951 -0.8700 -0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9340 -0.1705 -1.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7638 0.7094 -0.9724 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5641 -0.0175 -0.3996 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0353 -1.0712 -1.3053 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5650 -0.6580 -2.6415 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5220 0.0099 -3.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1644 -0.2988 -2.8884 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5545 0.8314 -2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4062 1.9386 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 0.6218 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6353 1.2931 0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0988 0.3544 1.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2206 0.8368 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7472 1.8224 3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 1.1568 1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1509 0.3423 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 0.9204 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6286 1.6123 4.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 1.4460 3.1264 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9517 1.1680 4.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.9719 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5811 1.7607 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.4271 2.0562 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5654 -0.8753 0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4736 -0.8238 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 0.1266 0.4767 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6830 -0.2496 -0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7983 0.7620 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.6526 -0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3382 -2.0597 -1.8336 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0805 -1.8787 -3.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -1.9630 -1.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4706 -2.4581 -3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -0.7657 -1.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6466 -0.6258 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -0.7514 -1.7454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8650 0.6141 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -1.8741 -1.2817 C 0 0 1 0 0 0 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1 0 0 0 0 85 86 1 0 0 0 0 85 13 1 0 0 0 0 79 73 1 0 0 0 0 1 87 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 2 90 1 0 0 0 0 2 91 1 0 0 0 0 3 92 1 0 0 0 0 3 93 1 0 0 0 0 4 94 1 0 0 0 0 4 95 1 0 0 0 0 5 96 1 0 0 0 0 5 97 1 0 0 0 0 6 98 1 0 0 0 0 6 99 1 0 0 0 0 7100 1 0 0 0 0 7101 1 0 0 0 0 8102 1 0 0 0 0 8103 1 0 0 0 0 9104 1 0 0 0 0 9105 1 0 0 0 0 10106 1 6 0 0 0 11107 1 0 0 0 0 12108 1 0 0 0 0 12109 1 0 0 0 0 14110 1 0 0 0 0 16111 1 1 0 0 0 17112 1 0 0 0 0 17113 1 0 0 0 0 18114 1 1 0 0 0 19115 1 0 0 0 0 20116 1 6 0 0 0 21117 1 0 0 0 0 22118 1 1 0 0 0 23119 1 0 0 0 0 24120 1 6 0 0 0 25121 1 0 0 0 0 26122 1 6 0 0 0 27123 1 0 0 0 0 28124 1 0 0 0 0 28125 1 0 0 0 0 29126 1 1 0 0 0 30127 1 0 0 0 0 31128 1 0 0 0 0 31129 1 0 0 0 0 32130 1 6 0 0 0 33131 1 0 0 0 0 34132 1 0 0 0 0 34133 1 0 0 0 0 35134 1 1 0 0 0 36135 1 0 0 0 0 37136 1 1 0 0 0 38137 1 0 0 0 0 38138 1 0 0 0 0 38139 1 0 0 0 0 39140 1 6 0 0 0 40141 1 0 0 0 0 41142 1 6 0 0 0 42143 1 0 0 0 0 42144 1 0 0 0 0 42145 1 0 0 0 0 43146 1 6 0 0 0 44147 1 0 0 0 0 45148 1 0 0 0 0 45149 1 0 0 0 0 46150 1 1 0 0 0 47151 1 0 0 0 0 48152 1 6 0 0 0 49153 1 0 0 0 0 49154 1 0 0 0 0 49155 1 0 0 0 0 50156 1 1 0 0 0 51157 1 0 0 0 0 52158 1 1 0 0 0 53159 1 0 0 0 0 53160 1 0 0 0 0 53161 1 0 0 0 0 54162 1 1 0 0 0 55163 1 0 0 0 0 56164 1 6 0 0 0 57165 1 0 0 0 0 57166 1 0 0 0 0 57167 1 0 0 0 0 58168 1 1 0 0 0 59169 1 0 0 0 0 60170 1 1 0 0 0 61171 1 0 0 0 0 62172 1 0 0 0 0 62173 1 0 0 0 0 63174 1 1 0 0 0 64175 1 0 0 0 0 64176 1 0 0 0 0 64177 1 0 0 0 0 65178 1 0 0 0 0 65179 1 0 0 0 0 66180 1 1 0 0 0 67181 1 0 0 0 0 67182 1 0 0 0 0 67183 1 0 0 0 0 68184 1 0 0 0 0 70185 1 0 0 0 0 70186 1 0 0 0 0 70187 1 0 0 0 0 72188 1 0 0 0 0 76189 1 0 0 0 0 77190 1 1 0 0 0 78191 1 0 0 0 0 78192 1 0 0 0 0 78193 1 0 0 0 0 81194 1 1 0 0 0 82195 1 0 0 0 0 83196 1 6 0 0 0 84197 1 0 0 0 0 85198 1 6 0 0 0 86199 1 0 0 0 0 M END > <DATABASE_ID> NP0023920 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O\C(\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H])=C1\C(=O)N([H])[C@]([H])(C1=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C61H113NO24/c1-11-12-13-14-15-16-17-18-37(63)27-61(85)59(83)58(82)56(80)46(86-61)26-45(71)55(79)57(81)54(78)44(70)24-39(65)22-38(64)23-40(66)31(5)49(73)32(6)41(67)25-42(68)33(7)50(74)34(8)51(75)35(9)52(76)43(69)21-29(3)19-28(2)20-30(4)48(72)47-53(77)36(10)62-60(47)84/h20,28-29,31-46,49-52,54-59,63-76,78-83,85H,11-19,21-27H2,1-10H3,(H,62,84)/b30-20+,48-47+/t28-,29+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44-,45-,46-,49+,50+,51+,52-,54-,55-,56-,57+,58+,59+,61+/m1/s1 > <INCHI_KEY> UEBSTAVTZMKVSQ-JYDJXOKVSA-N > <FORMULA> C61H113NO24 > <MOLECULAR_WEIGHT> 1244.558 > <EXACT_MASS> 1243.765253523 > <JCHEM_ACCEPTOR_COUNT> 24 > <JCHEM_ATOM_COUNT> 199 > <JCHEM_AVERAGE_POLARIZABILITY> 138.19869724195075 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3E,5S)-3-[(2E,6S,8S,9R,10R,11S,12R,14R,15S,17S,18R,19S,20S,23S,25R,27R,28R,29S,30R,31R)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene]-5-methylpyrrolidine-2,4-dione > <ALOGPS_LOGP> -0.01 > <JCHEM_LOGP> -2.778441029666665 > <ALOGPS_LOGS> -3.54 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 10.875786383136113 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.494851055066204 > <JCHEM_PKA_STRONGEST_BASIC> -3.618658539222463 > <JCHEM_POLAR_SURFACE_AREA> 480.2300000000001 > <JCHEM_REFRACTIVITY> 316.7116000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 41 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.56e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3E,5S)-3-[(2E,6S,8S,9R,10R,11S,12R,14R,15S,17S,18R,19S,20S,23S,25R,27R,28R,29S,30R,31R)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene]-5-methylpyrrolidine-2,4-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023920 (Aflastatin B)RDKit 3D 199200 0 0 0 0 0 0 0 0999 V2000 21.2720 -2.1529 3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7150 -1.4745 1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5427 -0.5828 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9711 0.1111 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4951 -0.8700 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9340 -0.1705 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7638 0.7094 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5641 -0.0175 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0353 -1.0712 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5650 -0.6580 -2.6415 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5220 0.0099 -3.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1644 -0.2988 -2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5545 0.8314 -2.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4062 1.9386 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 0.6218 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6353 1.2931 0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0988 0.3544 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2206 0.8368 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7472 1.8224 3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 1.1568 1.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1509 0.3423 1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 0.9204 3.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6286 1.6123 4.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 1.4460 3.1264 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9517 1.1680 4.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.9719 1.9711 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5811 1.7607 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.4271 2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.8753 0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4736 -0.8238 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 0.1266 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -0.2496 -0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7983 0.7620 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.6526 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -2.0597 -1.8336 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0805 -1.8787 -3.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -1.9630 -1.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4706 -2.4581 -3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -0.7657 -1.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6466 -0.6258 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -0.7514 -1.7454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8650 0.6141 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -1.8741 -1.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7377 -3.0745 -1.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -2.0594 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -1.0389 0.8032 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5403 -1.5156 2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 -0.9030 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3855 -2.3033 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6118 0.0651 0.9046 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9474 -0.2299 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6478 0.7923 0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9246 1.6299 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6580 -0.0639 -0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0863 -0.9259 -1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6322 0.8240 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6315 -0.0039 -2.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2636 1.8982 -0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1381 2.6107 -1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0612 1.5864 0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4223 2.8572 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4364 1.0141 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2775 0.7232 1.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5193 1.9949 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5589 0.0368 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6147 0.7152 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.2657 0.7883 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9214 0.4290 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1356 0.3677 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1556 0.6757 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2274 0.1031 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9903 0.0620 2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4654 -0.1140 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0731 -0.1748 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5488 -0.1176 -1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.5041 -0.3363 -0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 -22.6594 -0.9917 1.1513 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.2176 -2.4268 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6046 -0.2621 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.6100 0.1492 3.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5531 2.0068 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1159 3.1920 -1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1298 1.1615 -1.9060 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7807 -0.1154 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2873 1.2111 -2.8447 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1354 0.3540 -3.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9332 -1.4696 3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7559 -3.1197 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3950 -2.4045 3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4748 -0.9710 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2947 -2.3032 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8998 0.1526 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7116 -1.1540 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1325 0.7462 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7017 0.8229 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4133 -1.4205 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7766 -1.5481 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7582 -0.8993 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7511 0.5032 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0769 1.4422 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5333 1.3410 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9838 -0.5819 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9050 0.7160 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1421 -1.5216 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7726 -1.9020 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6263 -1.7234 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3606 -0.1649 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0831 -0.0015 -3.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5231 -1.2141 -2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7152 2.3513 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2258 2.0666 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6038 -0.5256 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0414 -0.0305 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1637 -0.0669 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 2.6946 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 2.2443 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 -0.5396 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.1427 3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 1.0294 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 2.5891 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 1.0594 4.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 1.2265 0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 2.7112 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 -1.1720 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -0.5582 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.8983 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -1.7417 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 1.0690 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 0.3220 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.1687 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.6168 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -1.8904 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -2.3062 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -3.2910 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -0.9299 -3.3302 H 0 0 0 0 0 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2.8549 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7168 2.1676 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0011 -0.0554 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4403 -1.0232 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5167 1.8906 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0973 1.7596 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2510 0.2471 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8856 0.0986 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9762 0.1906 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0669 1.3609 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1105 -0.0794 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3826 1.5121 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9350 1.0099 3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.1852 -0.0136 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.6695 -0.8577 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.0573 -3.1424 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5999 -2.7580 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.5512 -2.5524 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6987 2.2676 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3458 3.6318 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 1.6935 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2640 -0.5345 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 2.2850 -3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 0.8413 -4.7585 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 2 0 69 70 1 0 69 71 1 0 71 72 1 0 71 73 2 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 77 79 1 0 79 80 2 0 16 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 85 13 1 0 79 73 1 0 1 87 1 0 1 88 1 0 1 89 1 0 2 90 1 0 2 91 1 0 3 92 1 0 3 93 1 0 4 94 1 0 4 95 1 0 5 96 1 0 5 97 1 0 6 98 1 0 6 99 1 0 7100 1 0 7101 1 0 8102 1 0 8103 1 0 9104 1 0 9105 1 0 10106 1 6 11107 1 0 12108 1 0 12109 1 0 14110 1 0 16111 1 1 17112 1 0 17113 1 0 18114 1 1 19115 1 0 20116 1 6 21117 1 0 22118 1 1 23119 1 0 24120 1 6 25121 1 0 26122 1 6 27123 1 0 28124 1 0 28125 1 0 29126 1 1 30127 1 0 31128 1 0 31129 1 0 32130 1 6 33131 1 0 34132 1 0 34133 1 0 35134 1 1 36135 1 0 37136 1 1 38137 1 0 38138 1 0 38139 1 0 39140 1 6 40141 1 0 41142 1 6 42143 1 0 42144 1 0 42145 1 0 43146 1 6 44147 1 0 45148 1 0 45149 1 0 46150 1 1 47151 1 0 48152 1 6 49153 1 0 49154 1 0 49155 1 0 50156 1 1 51157 1 0 52158 1 1 53159 1 0 53160 1 0 53161 1 0 54162 1 1 55163 1 0 56164 1 6 57165 1 0 57166 1 0 57167 1 0 58168 1 1 59169 1 0 60170 1 1 61171 1 0 62172 1 0 62173 1 0 63174 1 1 64175 1 0 64176 1 0 64177 1 0 65178 1 0 65179 1 0 66180 1 1 67181 1 0 67182 1 0 67183 1 0 68184 1 0 70185 1 0 70186 1 0 70187 1 0 72188 1 0 76189 1 0 77190 1 1 78191 1 0 78192 1 0 78193 1 0 81194 1 1 82195 1 0 83196 1 6 84197 1 0 85198 1 6 86199 1 0 M END PDB for NP0023920 (Aflastatin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 21.272 -2.153 3.094 0.00 0.00 C+0 HETATM 2 C UNK 0 20.715 -1.474 1.865 0.00 0.00 C+0 HETATM 3 C UNK 0 19.543 -0.583 2.198 0.00 0.00 C+0 HETATM 4 C UNK 0 18.971 0.111 0.980 0.00 0.00 C+0 HETATM 5 C UNK 0 18.495 -0.870 -0.042 0.00 0.00 C+0 HETATM 6 C UNK 0 17.934 -0.171 -1.252 0.00 0.00 C+0 HETATM 7 C UNK 0 16.764 0.709 -0.972 0.00 0.00 C+0 HETATM 8 C UNK 0 15.564 -0.018 -0.400 0.00 0.00 C+0 HETATM 9 C UNK 0 15.035 -1.071 -1.305 0.00 0.00 C+0 HETATM 10 C UNK 0 14.565 -0.658 -2.642 0.00 0.00 C+0 HETATM 11 O UNK 0 15.522 0.010 -3.426 0.00 0.00 O+0 HETATM 12 C UNK 0 13.164 -0.299 -2.888 0.00 0.00 C+0 HETATM 13 C UNK 0 12.555 0.831 -2.087 0.00 0.00 C+0 HETATM 14 O UNK 0 13.406 1.939 -2.357 0.00 0.00 O+0 HETATM 15 O UNK 0 12.481 0.622 -0.795 0.00 0.00 O+0 HETATM 16 C UNK 0 11.635 1.293 0.066 0.00 0.00 C+0 HETATM 17 C UNK 0 11.099 0.354 1.112 0.00 0.00 C+0 HETATM 18 C UNK 0 10.221 0.837 2.174 0.00 0.00 C+0 HETATM 19 O UNK 0 10.747 1.822 3.018 0.00 0.00 O+0 HETATM 20 C UNK 0 8.803 1.157 1.909 0.00 0.00 C+0 HETATM 21 O UNK 0 8.151 0.342 1.012 0.00 0.00 O+0 HETATM 22 C UNK 0 8.021 0.920 3.234 0.00 0.00 C+0 HETATM 23 O UNK 0 8.629 1.612 4.287 0.00 0.00 O+0 HETATM 24 C UNK 0 6.617 1.446 3.126 0.00 0.00 C+0 HETATM 25 O UNK 0 5.952 1.168 4.311 0.00 0.00 O+0 HETATM 26 C UNK 0 5.810 0.972 1.971 0.00 0.00 C+0 HETATM 27 O UNK 0 4.581 1.761 2.127 0.00 0.00 O+0 HETATM 28 C UNK 0 5.317 -0.427 2.056 0.00 0.00 C+0 HETATM 29 C UNK 0 4.565 -0.875 0.822 0.00 0.00 C+0 HETATM 30 O UNK 0 5.474 -0.824 -0.273 0.00 0.00 O+0 HETATM 31 C UNK 0 3.512 0.127 0.477 0.00 0.00 C+0 HETATM 32 C UNK 0 2.683 -0.250 -0.746 0.00 0.00 C+0 HETATM 33 O UNK 0 1.798 0.762 -0.949 0.00 0.00 O+0 HETATM 34 C UNK 0 2.144 -1.653 -0.690 0.00 0.00 C+0 HETATM 35 C UNK 0 1.338 -2.060 -1.834 0.00 0.00 C+0 HETATM 36 O UNK 0 2.080 -1.879 -3.030 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.114 -1.963 -1.952 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.471 -2.458 -3.369 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.851 -0.766 -1.526 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.647 -0.626 -0.127 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.327 -0.751 -1.745 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.865 0.614 -1.286 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.148 -1.874 -1.282 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.738 -3.075 -1.887 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.522 -2.059 0.129 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.355 -1.039 0.803 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.540 -1.516 2.136 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.753 -0.903 0.177 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.386 -2.303 0.354 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.612 0.065 0.905 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.947 -0.230 2.199 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.648 0.792 0.121 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.925 1.630 -0.979 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.658 -0.064 -0.580 0.00 0.00 C+0 HETATM 55 O UNK 0 -8.086 -0.926 -1.527 0.00 0.00 O+0 HETATM 56 C UNK 0 -9.632 0.824 -1.316 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.632 -0.004 -2.110 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.264 1.898 -0.531 0.00 0.00 C+0 HETATM 59 O UNK 0 -11.138 2.611 -1.403 0.00 0.00 O+0 HETATM 60 C UNK 0 -11.061 1.586 0.678 0.00 0.00 C+0 HETATM 61 O UNK 0 -11.422 2.857 1.228 0.00 0.00 O+0 HETATM 62 C UNK 0 -12.436 1.014 0.260 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.277 0.723 1.440 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.519 1.995 2.274 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.559 0.037 1.317 0.00 0.00 C+0 HETATM 66 C UNK 0 -15.615 0.715 0.466 0.00 0.00 C+0 HETATM 67 C UNK 0 -15.266 0.788 -0.929 0.00 0.00 C+0 HETATM 68 C UNK 0 -16.921 0.429 0.964 0.00 0.00 C+0 HETATM 69 C UNK 0 -18.136 0.368 0.397 0.00 0.00 C+0 HETATM 70 C UNK 0 -18.156 0.676 -1.028 0.00 0.00 C+0 HETATM 71 C UNK 0 -19.227 0.103 1.301 0.00 0.00 C+0 HETATM 72 O UNK 0 -18.990 0.062 2.730 0.00 0.00 O+0 HETATM 73 C UNK 0 -20.465 -0.114 0.984 0.00 0.00 C+0 HETATM 74 C UNK 0 -21.073 -0.175 -0.310 0.00 0.00 C+0 HETATM 75 O UNK 0 -20.549 -0.118 -1.442 0.00 0.00 O+0 HETATM 76 N UNK 0 -22.504 -0.336 -0.122 0.00 0.00 N+0 HETATM 77 C UNK 0 -22.659 -0.992 1.151 0.00 0.00 C+0 HETATM 78 C UNK 0 -22.218 -2.427 1.047 0.00 0.00 C+0 HETATM 79 C UNK 0 -21.605 -0.262 1.940 0.00 0.00 C+0 HETATM 80 O UNK 0 -21.610 0.149 3.113 0.00 0.00 O+0 HETATM 81 C UNK 0 10.553 2.007 -0.716 0.00 0.00 C+0 HETATM 82 O UNK 0 11.116 3.192 -1.234 0.00 0.00 O+0 HETATM 83 C UNK 0 10.130 1.161 -1.906 0.00 0.00 C+0 HETATM 84 O UNK 0 9.781 -0.115 -1.556 0.00 0.00 O+0 HETATM 85 C UNK 0 11.287 1.211 -2.845 0.00 0.00 C+0 HETATM 86 O UNK 0 11.135 0.354 -3.918 0.00 0.00 O+0 HETATM 87 H UNK 0 21.933 -1.470 3.659 0.00 0.00 H+0 HETATM 88 H UNK 0 21.756 -3.120 2.864 0.00 0.00 H+0 HETATM 89 H UNK 0 20.395 -2.405 3.757 0.00 0.00 H+0 HETATM 90 H UNK 0 21.475 -0.971 1.274 0.00 0.00 H+0 HETATM 91 H UNK 0 20.295 -2.303 1.230 0.00 0.00 H+0 HETATM 92 H UNK 0 19.900 0.153 2.952 0.00 0.00 H+0 HETATM 93 H UNK 0 18.712 -1.154 2.667 0.00 0.00 H+0 HETATM 94 H UNK 0 18.133 0.746 1.386 0.00 0.00 H+0 HETATM 95 H UNK 0 19.702 0.823 0.541 0.00 0.00 H+0 HETATM 96 H UNK 0 19.413 -1.421 -0.402 0.00 0.00 H+0 HETATM 97 H UNK 0 17.777 -1.548 0.454 0.00 0.00 H+0 HETATM 98 H UNK 0 17.758 -0.899 -2.066 0.00 0.00 H+0 HETATM 99 H UNK 0 18.751 0.503 -1.629 0.00 0.00 H+0 HETATM 100 H UNK 0 17.077 1.442 -0.171 0.00 0.00 H+0 HETATM 101 H UNK 0 16.533 1.341 -1.839 0.00 0.00 H+0 HETATM 102 H UNK 0 15.984 -0.582 0.498 0.00 0.00 H+0 HETATM 103 H UNK 0 14.905 0.716 0.016 0.00 0.00 H+0 HETATM 104 H UNK 0 14.142 -1.522 -0.776 0.00 0.00 H+0 HETATM 105 H UNK 0 15.773 -1.902 -1.318 0.00 0.00 H+0 HETATM 106 H UNK 0 14.626 -1.723 -3.217 0.00 0.00 H+0 HETATM 107 H UNK 0 15.361 -0.165 -4.391 0.00 0.00 H+0 HETATM 108 H UNK 0 13.083 -0.002 -3.985 0.00 0.00 H+0 HETATM 109 H UNK 0 12.523 -1.214 -2.840 0.00 0.00 H+0 HETATM 110 H UNK 0 13.715 2.351 -1.508 0.00 0.00 H+0 HETATM 111 H UNK 0 12.226 2.067 0.571 0.00 0.00 H+0 HETATM 112 H UNK 0 10.604 -0.526 0.619 0.00 0.00 H+0 HETATM 113 H UNK 0 12.041 -0.031 1.645 0.00 0.00 H+0 HETATM 114 H UNK 0 10.164 -0.067 2.914 0.00 0.00 H+0 HETATM 115 H UNK 0 10.278 2.695 2.878 0.00 0.00 H+0 HETATM 116 H UNK 0 8.677 2.244 1.764 0.00 0.00 H+0 HETATM 117 H UNK 0 8.578 -0.540 0.965 0.00 0.00 H+0 HETATM 118 H UNK 0 7.997 -0.143 3.485 0.00 0.00 H+0 HETATM 119 H UNK 0 8.618 1.029 5.086 0.00 0.00 H+0 HETATM 120 H UNK 0 6.672 2.589 3.110 0.00 0.00 H+0 HETATM 121 H UNK 0 4.992 1.059 4.093 0.00 0.00 H+0 HETATM 122 H UNK 0 6.124 1.226 0.977 0.00 0.00 H+0 HETATM 123 H UNK 0 4.872 2.711 2.128 0.00 0.00 H+0 HETATM 124 H UNK 0 6.124 -1.172 2.236 0.00 0.00 H+0 HETATM 125 H UNK 0 4.585 -0.558 2.900 0.00 0.00 H+0 HETATM 126 H UNK 0 4.216 -1.898 0.913 0.00 0.00 H+0 HETATM 127 H UNK 0 5.771 -1.742 -0.523 0.00 0.00 H+0 HETATM 128 H UNK 0 4.044 1.069 0.131 0.00 0.00 H+0 HETATM 129 H UNK 0 2.809 0.322 1.300 0.00 0.00 H+0 HETATM 130 H UNK 0 3.435 -0.169 -1.606 0.00 0.00 H+0 HETATM 131 H UNK 0 2.284 1.617 -0.914 0.00 0.00 H+0 HETATM 132 H UNK 0 1.709 -1.890 0.309 0.00 0.00 H+0 HETATM 133 H UNK 0 3.085 -2.306 -0.697 0.00 0.00 H+0 HETATM 134 H UNK 0 1.470 -3.291 -1.813 0.00 0.00 H+0 HETATM 135 H UNK 0 2.026 -0.930 -3.330 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.593 -2.819 -1.309 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.669 -3.545 -3.411 0.00 0.00 H+0 HETATM 138 H UNK 0 0.472 -2.350 -4.014 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.194 -1.810 -3.872 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.481 0.158 -2.063 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.615 0.306 0.122 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.502 -0.700 -2.881 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.936 0.652 -1.387 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.485 1.330 -2.103 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.393 0.989 -0.386 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.196 -1.743 -1.832 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.900 -3.869 -1.328 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.100 -3.035 0.188 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.648 -2.261 0.804 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.958 -0.044 0.923 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.780 -1.319 2.703 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.686 -0.764 -0.889 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.400 -2.163 0.759 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.844 -2.858 1.187 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.385 -2.877 -0.572 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.827 0.959 1.092 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.928 -0.140 2.378 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.158 1.520 0.752 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.409 2.585 -1.165 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.895 0.968 -1.861 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.880 1.768 -0.607 0.00 0.00 H+0 HETATM 162 H UNK 0 -9.187 -0.738 0.132 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.575 -1.790 -1.598 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.000 1.340 -2.105 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.809 -1.005 -1.687 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.171 -0.246 -3.135 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.525 0.575 -2.376 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.486 2.703 -0.276 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.793 2.521 -2.310 0.00 0.00 H+0 HETATM 170 H UNK 0 -10.592 1.030 1.475 0.00 0.00 H+0 HETATM 171 H UNK 0 -11.736 3.370 0.424 0.00 0.00 H+0 HETATM 172 H UNK 0 -12.812 1.753 -0.457 0.00 0.00 H+0 HETATM 173 H UNK 0 -12.262 0.047 -0.262 0.00 0.00 H+0 HETATM 174 H UNK 0 -12.644 0.090 2.161 0.00 0.00 H+0 HETATM 175 H UNK 0 -14.432 1.801 2.875 0.00 0.00 H+0 HETATM 176 H UNK 0 -13.736 2.855 1.618 0.00 0.00 H+0 HETATM 177 H UNK 0 -12.717 2.168 3.014 0.00 0.00 H+0 HETATM 178 H UNK 0 -15.001 -0.055 2.357 0.00 0.00 H+0 HETATM 179 H UNK 0 -14.440 -1.023 0.980 0.00 0.00 H+0 HETATM 180 H UNK 0 -15.517 1.891 0.866 0.00 0.00 H+0 HETATM 181 H UNK 0 -15.097 1.760 -1.409 0.00 0.00 H+0 HETATM 182 H UNK 0 -14.251 0.247 -1.148 0.00 0.00 H+0 HETATM 183 H UNK 0 -15.886 0.099 -1.617 0.00 0.00 H+0 HETATM 184 H UNK 0 -16.976 0.191 2.070 0.00 0.00 H+0 HETATM 185 H UNK 0 -19.067 1.361 -1.189 0.00 0.00 H+0 HETATM 186 H UNK 0 -18.110 -0.079 -1.748 0.00 0.00 H+0 HETATM 187 H UNK 0 -17.383 1.512 -1.248 0.00 0.00 H+0 HETATM 188 H UNK 0 -18.935 1.010 3.121 0.00 0.00 H+0 HETATM 189 H UNK 0 -23.185 -0.014 -0.821 0.00 0.00 H+0 HETATM 190 H UNK 0 -23.669 -0.858 1.571 0.00 0.00 H+0 HETATM 191 H UNK 0 -23.057 -3.142 0.973 0.00 0.00 H+0 HETATM 192 H UNK 0 -21.600 -2.758 1.911 0.00 0.00 H+0 HETATM 193 H UNK 0 -21.551 -2.552 0.143 0.00 0.00 H+0 HETATM 194 H UNK 0 9.699 2.268 -0.161 0.00 0.00 H+0 HETATM 195 H UNK 0 10.346 3.632 -1.717 0.00 0.00 H+0 HETATM 196 H UNK 0 9.262 1.694 -2.354 0.00 0.00 H+0 HETATM 197 H UNK 0 9.264 -0.535 -2.279 0.00 0.00 H+0 HETATM 198 H UNK 0 11.344 2.285 -3.198 0.00 0.00 H+0 HETATM 199 H UNK 0 10.916 0.841 -4.758 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 92 93 CONECT 4 3 5 94 95 CONECT 5 4 6 96 97 CONECT 6 5 7 98 99 CONECT 7 6 8 100 101 CONECT 8 7 9 102 103 CONECT 9 8 10 104 105 CONECT 10 9 11 12 106 CONECT 11 10 107 CONECT 12 10 13 108 109 CONECT 13 12 14 15 85 CONECT 14 13 110 CONECT 15 13 16 CONECT 16 15 17 81 111 CONECT 17 16 18 112 113 CONECT 18 17 19 20 114 CONECT 19 18 115 CONECT 20 18 21 22 116 CONECT 21 20 117 CONECT 22 20 23 24 118 CONECT 23 22 119 CONECT 24 22 25 26 120 CONECT 25 24 121 CONECT 26 24 27 28 122 CONECT 27 26 123 CONECT 28 26 29 124 125 CONECT 29 28 30 31 126 CONECT 30 29 127 CONECT 31 29 32 128 129 CONECT 32 31 33 34 130 CONECT 33 32 131 CONECT 34 32 35 132 133 CONECT 35 34 36 37 134 CONECT 36 35 135 CONECT 37 35 38 39 136 CONECT 38 37 137 138 139 CONECT 39 37 40 41 140 CONECT 40 39 141 CONECT 41 39 42 43 142 CONECT 42 41 143 144 145 CONECT 43 41 44 45 146 CONECT 44 43 147 CONECT 45 43 46 148 149 CONECT 46 45 47 48 150 CONECT 47 46 151 CONECT 48 46 49 50 152 CONECT 49 48 153 154 155 CONECT 50 48 51 52 156 CONECT 51 50 157 CONECT 52 50 53 54 158 CONECT 53 52 159 160 161 CONECT 54 52 55 56 162 CONECT 55 54 163 CONECT 56 54 57 58 164 CONECT 57 56 165 166 167 CONECT 58 56 59 60 168 CONECT 59 58 169 CONECT 60 58 61 62 170 CONECT 61 60 171 CONECT 62 60 63 172 173 CONECT 63 62 64 65 174 CONECT 64 63 175 176 177 CONECT 65 63 66 178 179 CONECT 66 65 67 68 180 CONECT 67 66 181 182 183 CONECT 68 66 69 184 CONECT 69 68 70 71 CONECT 70 69 185 186 187 CONECT 71 69 72 73 CONECT 72 71 188 CONECT 73 71 74 79 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 189 CONECT 77 76 78 79 190 CONECT 78 77 191 192 193 CONECT 79 77 80 73 CONECT 80 79 CONECT 81 16 82 83 194 CONECT 82 81 195 CONECT 83 81 84 85 196 CONECT 84 83 197 CONECT 85 83 86 13 198 CONECT 86 85 199 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 4 CONECT 95 4 CONECT 96 5 CONECT 97 5 CONECT 98 6 CONECT 99 6 CONECT 100 7 CONECT 101 7 CONECT 102 8 CONECT 103 8 CONECT 104 9 CONECT 105 9 CONECT 106 10 CONECT 107 11 CONECT 108 12 CONECT 109 12 CONECT 110 14 CONECT 111 16 CONECT 112 17 CONECT 113 17 CONECT 114 18 CONECT 115 19 CONECT 116 20 CONECT 117 21 CONECT 118 22 CONECT 119 23 CONECT 120 24 CONECT 121 25 CONECT 122 26 CONECT 123 27 CONECT 124 28 CONECT 125 28 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 34 CONECT 133 34 CONECT 134 35 CONECT 135 36 CONECT 136 37 CONECT 137 38 CONECT 138 38 CONECT 139 38 CONECT 140 39 CONECT 141 40 CONECT 142 41 CONECT 143 42 CONECT 144 42 CONECT 145 42 CONECT 146 43 CONECT 147 44 CONECT 148 45 CONECT 149 45 CONECT 150 46 CONECT 151 47 CONECT 152 48 CONECT 153 49 CONECT 154 49 CONECT 155 49 CONECT 156 50 CONECT 157 51 CONECT 158 52 CONECT 159 53 CONECT 160 53 CONECT 161 53 CONECT 162 54 CONECT 163 55 CONECT 164 56 CONECT 165 57 CONECT 166 57 CONECT 167 57 CONECT 168 58 CONECT 169 59 CONECT 170 60 CONECT 171 61 CONECT 172 62 CONECT 173 62 CONECT 174 63 CONECT 175 64 CONECT 176 64 CONECT 177 64 CONECT 178 65 CONECT 179 65 CONECT 180 66 CONECT 181 67 CONECT 182 67 CONECT 183 67 CONECT 184 68 CONECT 185 70 CONECT 186 70 CONECT 187 70 CONECT 188 72 CONECT 189 76 CONECT 190 77 CONECT 191 78 CONECT 192 78 CONECT 193 78 CONECT 194 81 CONECT 195 82 CONECT 196 83 CONECT 197 84 CONECT 198 85 CONECT 199 86 MASTER 0 0 0 0 0 0 0 0 199 0 400 0 END SMILES for NP0023920 (Aflastatin B)[H]O\C(\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])\C([H])([H])[H])=C1\C(=O)N([H])[C@]([H])(C1=O)C([H])([H])[H] INCHI for NP0023920 (Aflastatin B)InChI=1S/C61H113NO24/c1-11-12-13-14-15-16-17-18-37(63)27-61(85)59(83)58(82)56(80)46(86-61)26-45(71)55(79)57(81)54(78)44(70)24-39(65)22-38(64)23-40(66)31(5)49(73)32(6)41(67)25-42(68)33(7)50(74)34(8)51(75)35(9)52(76)43(69)21-29(3)19-28(2)20-30(4)48(72)47-53(77)36(10)62-60(47)84/h20,28-29,31-46,49-52,54-59,63-76,78-83,85H,11-19,21-27H2,1-10H3,(H,62,84)/b30-20+,48-47+/t28-,29+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44-,45-,46-,49+,50+,51+,52-,54-,55-,56-,57+,58+,59+,61+/m1/s1 3D Structure for NP0023920 (Aflastatin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C61H113NO24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1244.5580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1243.76525 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3E,5S)-3-[(2E,6S,8S,9R,10R,11S,12R,14R,15S,17S,18R,19S,20S,23S,25R,27R,28R,29S,30R,31R)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene]-5-methylpyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3E,5S)-3-[(2E,6S,8S,9R,10R,11S,12R,14R,15S,17S,18R,19S,20S,23S,25R,27R,28R,29S,30R,31R)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-(2-hydroxyundecyl)oxan-2-yl]dotriacont-2-en-1-ylidene]-5-methylpyrrolidine-2,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCC(O)C[C@]1(O)O[C@H](CC(O)C(O)C(O)C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)C(C)C(O)C(C)C(O)C(C)C(O)C(O)CC(C)CC(C)\C=C(/C)\C(\O)=C2/C(=O)NC(C)C2=O)[C@@H](O)[C@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H113NO24/c1-11-12-13-14-15-16-17-18-37(63)27-61(85)59(83)58(82)56(80)46(86-61)26-45(71)55(79)57(81)54(78)44(70)24-39(65)22-38(64)23-40(66)31(5)49(73)32(6)41(67)25-42(68)33(7)50(74)34(8)51(75)35(9)52(76)43(69)21-29(3)19-28(2)20-30(4)48(72)47-53(77)36(10)62-60(47)84/h20,28-29,31-46,49-52,54-59,63-76,78-83,85H,11-19,21-27H2,1-10H3,(H,62,84)/b30-20+,48-47+/t28?,29?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46-,49?,50?,51?,52?,54?,55?,56-,57?,58+,59+,61+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UEBSTAVTZMKVSQ-JYDJXOKVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA016148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 54684507 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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