Showing NP-Card for Gavibamycin A3 (NP0003694)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:52:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003694 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gavibamycin A3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gavibamycin A3 is found in Streptomyces. It was first documented in 2001 (PMID: 11410376). Based on a literature review very few articles have been published on 4-hydroxy-6-(6-{[3-hydroxy-2-({4-hydroxy-6-[7'-(1-hydroxyethyl)-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-5-methoxy-2-(methoxymethyl)oxan-3-yl}oxy)-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy)-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003694 (Gavibamycin A3)Mrv1652307012117473D 182192 0 0 0 0 999 V2000 -2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 3.2956 -1.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4764 -0.6951 -3.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7013 -5.1128 -1.8286 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.1494 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2206 0.2437 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 0.4773 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3549 -0.6630 -1.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7648 -0.9216 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7376 -2.2431 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 0.1201 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 0.4398 -1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6606 0.1701 -2.7287 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6801 1.2907 -2.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1527 2.3251 -3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 1.8002 -1.3226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8074 0.9940 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9434 1.6989 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1272 1.7480 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9066 0.5865 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1163 -0.5518 1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2087 0.3587 1.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5215 -0.9906 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6004 -1.6919 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3950 -1.0122 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8555 -3.0953 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9844 -3.7908 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7780 -3.1228 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2258 -5.1360 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1360 -6.0198 -1.0852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.3238 -5.7879 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5403 -7.1246 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1751 -5.1233 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5831 -5.9431 1.9604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.9355 -3.7655 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8479 -3.1844 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2235 1.1136 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8812 2.4584 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0215 1.2082 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 2.0631 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4810 3.5173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 1.8106 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.3001 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -1.0860 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0432 -0.4953 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0361 -0.2520 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 0.7291 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.6023 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2065 -0.5774 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 4.6125 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 4.5760 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 3.7239 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 3.9259 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 4.0582 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 2.7427 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 2.0449 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2039 2.1054 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9664 -0.8646 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4492 -1.1042 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 -1.5253 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6220 0.1594 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 0.1103 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0032 4.3405 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7152 4.2884 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9222 4.2106 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0050 2.7276 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5215 3.9994 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 3.0004 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2457 2.2648 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5175 -1.5303 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9444 -2.7910 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5810 -4.3601 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3652 -3.1171 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9606 -1.4925 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3460 -2.3013 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2069 -4.9360 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6174 -5.2562 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8120 -4.3663 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6056 -2.1766 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2039 -3.7356 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9248 -6.1332 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6565 -5.1754 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7628 -2.2674 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 1.2375 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 -1.3960 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5621 0.3620 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0339 -0.3607 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -0.2120 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 -1.9127 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 0.7889 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 1.3429 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 3.1261 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 4.4688 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 5.2280 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 5.0178 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 1.7079 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 3.1048 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 1.6508 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 3.2392 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 1.7925 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 1.3686 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.4783 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.5899 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -2.7382 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -2.1074 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.9903 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1389 -0.7982 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 0.1463 -3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6103 0.9579 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8482 2.6925 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.7890 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8522 2.7787 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7382 2.6842 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1586 1.8566 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0927 0.7869 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3514 -0.4944 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9932 0.8273 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0926 -2.3337 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 -3.9146 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1725 -2.7621 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3367 -7.6443 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9689 -2.3184 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8960 0.5232 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1770 3.2963 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8374 2.5582 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1818 2.6196 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5680 1.4943 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 3.9510 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 4.1302 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 3.5844 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -2.1293 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -1.1933 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -0.4260 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -0.9406 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.7957 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 0.3591 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -0.4004 -1.0423 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 11 12 1 0 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 6 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 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0 93181 1 1 0 0 0 94182 1 0 0 0 0 M END 3D MOL for NP0003694 (Gavibamycin A3)RDKit 3D 182192 0 0 0 0 0 0 0 0999 V2000 -2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 3.2956 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4764 -0.6951 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7013 -5.1128 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.1494 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2206 0.2437 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 0.4773 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3549 -0.6630 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -0.9216 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7376 -2.2431 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 0.1201 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 0.4398 -1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6606 0.1701 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 1.2907 -2.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1527 2.3251 -3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 1.8002 -1.3226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8074 0.9940 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9434 1.6989 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1272 1.7480 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9066 0.5865 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1163 -0.5518 1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2087 0.3587 1.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5215 -0.9906 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6004 -1.6919 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3950 -1.0122 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8555 -3.0953 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9844 -3.7908 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7780 -3.1228 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2258 -5.1360 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1360 -6.0198 -1.0852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.3238 -5.7879 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5403 -7.1246 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1751 -5.1233 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5831 -5.9431 1.9604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.9355 -3.7655 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8479 -3.1844 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2235 1.1136 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8812 2.4584 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0215 1.2082 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 2.0631 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4810 3.5173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 1.8106 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.3001 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -1.0860 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0432 -0.4953 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0361 -0.2520 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 0.7291 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.6023 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2065 -0.5774 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 4.6125 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 4.5760 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 3.7239 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 3.9259 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 4.0582 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 2.7427 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 2.0449 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2039 2.1054 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9664 -0.8646 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4492 -1.1042 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 -1.5253 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6220 0.1594 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 0.1103 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0032 4.3405 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7152 4.2884 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9222 4.2106 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0050 2.7276 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5215 3.9994 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 3.0004 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2457 2.2648 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5175 -1.5303 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9444 -2.7910 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5810 -4.3601 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3652 -3.1171 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9606 -1.4925 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3460 -2.3013 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2069 -4.9360 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6174 -5.2562 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8120 -4.3663 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6056 -2.1766 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2039 -3.7356 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9248 -6.1332 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6565 -5.1754 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7628 -2.2674 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 1.2375 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 -1.3960 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5621 0.3620 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0339 -0.3607 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -0.2120 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 -1.9127 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 0.7889 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 1.3429 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 3.1261 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 4.4688 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 5.2280 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 5.0178 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 1.7079 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 3.1048 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 1.6508 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 3.2392 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 1.7925 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 1.3686 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.4783 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.5899 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -2.7382 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -2.1074 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.9903 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1389 -0.7982 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 0.1463 -3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6103 0.9579 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8482 2.6925 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.7890 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8522 2.7787 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7382 2.6842 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1586 1.8566 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0927 0.7869 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3514 -0.4944 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9932 0.8273 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0926 -2.3337 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 -3.9146 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1725 -2.7621 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3367 -7.6443 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9689 -2.3184 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8960 0.5232 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1770 3.2963 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8374 2.5582 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1818 2.6196 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5680 1.4943 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 3.9510 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 4.1302 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 3.5844 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -2.1293 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -1.1933 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -0.4260 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -0.9406 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.7957 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 0.3591 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -0.4004 -1.0423 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 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 13 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 28 30 1 0 26 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 6 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 6 54 56 1 0 57 56 1 6 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 71 72 2 0 72 73 1 0 72 74 1 0 74 75 1 0 74 76 2 0 76 77 1 0 76 78 1 0 78 79 1 0 78 80 2 0 80 81 1 0 67 82 1 0 82 83 1 0 82 84 1 0 61 85 1 0 85 86 1 0 85 87 1 0 57 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 50 93 1 0 93 94 1 0 41 4 1 0 93 43 1 0 16 8 1 0 35 31 1 0 92 52 1 0 15 11 1 0 89 54 1 0 35 13 1 0 87 57 1 0 84 63 1 0 80 71 1 0 1 95 1 0 1 96 1 0 1 97 1 0 3 98 1 0 3 99 1 0 4100 1 1 6101 1 1 8102 1 6 10103 1 0 10104 1 0 11105 1 1 15106 1 6 16107 1 1 20108 1 6 21109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 22114 1 0 24115 1 1 25116 1 0 25117 1 0 25118 1 0 27119 1 0 28120 1 1 29121 1 0 29122 1 0 29123 1 0 30124 1 0 31125 1 6 33126 1 0 33127 1 0 35128 1 6 36129 1 1 38130 1 0 38131 1 0 38132 1 0 39133 1 1 40134 1 0 41135 1 6 43136 1 6 45137 1 1 46138 1 0 46139 1 0 46140 1 0 47141 1 1 49142 1 0 49143 1 0 49144 1 0 50145 1 6 52146 1 6 53147 1 0 53148 1 0 55149 1 0 55150 1 0 55151 1 0 58152 1 0 58153 1 0 59154 1 6 60155 1 0 61156 1 6 63157 1 6 64158 1 0 64159 1 0 65160 1 1 66161 1 0 67162 1 1 73163 1 0 73164 1 0 73165 1 0 77166 1 0 81167 1 0 82168 1 6 83169 1 0 83170 1 0 83171 1 0 85172 1 1 86173 1 0 86174 1 0 86175 1 0 89176 1 1 90177 1 1 91178 1 0 91179 1 0 91180 1 0 93181 1 1 94182 1 0 M END 3D SDF for NP0003694 (Gavibamycin A3)Mrv1652307012117473D 182192 0 0 0 0 999 V2000 -2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 3.2956 -1.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4764 -0.6951 -3.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7013 -5.1128 -1.8286 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.1494 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2206 0.2437 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 0.4773 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3549 -0.6630 -1.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7648 -0.9216 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7376 -2.2431 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 0.1201 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 0.4398 -1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6606 0.1701 -2.7287 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6801 1.2907 -2.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1527 2.3251 -3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 1.8002 -1.3226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8074 0.9940 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9434 1.6989 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1272 1.7480 1.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9066 0.5865 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1163 -0.5518 1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2087 0.3587 1.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5215 -0.9906 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6004 -1.6919 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3950 -1.0122 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8555 -3.0953 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9844 -3.7908 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7780 -3.1228 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2258 -5.1360 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1360 -6.0198 -1.0852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.3238 -5.7879 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5403 -7.1246 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1751 -5.1233 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5831 -5.9431 1.9604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.9355 -3.7655 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8479 -3.1844 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2235 1.1136 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8812 2.4584 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0215 1.2082 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 2.0631 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4810 3.5173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 1.8106 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.3001 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -1.0860 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0432 -0.4953 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0361 -0.2520 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 0.7291 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.6023 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2065 -0.5774 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 4.6125 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 4.5760 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 3.7239 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 3.9259 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 4.0582 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 2.7427 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 2.0449 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2039 2.1054 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9664 -0.8646 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4492 -1.1042 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 -1.5253 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6220 0.1594 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 0.1103 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0032 4.3405 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7152 4.2884 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9222 4.2106 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0050 2.7276 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5215 3.9994 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 3.0004 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2457 2.2648 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5175 -1.5303 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9444 -2.7910 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5810 -4.3601 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3652 -3.1171 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9606 -1.4925 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3460 -2.3013 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2069 -4.9360 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6174 -5.2562 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8120 -4.3663 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6056 -2.1766 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2039 -3.7356 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9248 -6.1332 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6565 -5.1754 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7628 -2.2674 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 1.2375 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 -1.3960 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5621 0.3620 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0339 -0.3607 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -0.2120 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 -1.9127 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 0.7889 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 1.3429 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 3.1261 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 4.4688 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 5.2280 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 5.0178 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 1.7079 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 3.1048 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 1.6508 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 3.2392 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 1.7925 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 1.3686 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.4783 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.5899 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -2.7382 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -2.1074 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.9903 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1389 -0.7982 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 0.1463 -3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6103 0.9579 -3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8482 2.6925 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.7890 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8522 2.7787 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7382 2.6842 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1586 1.8566 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0927 0.7869 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3514 -0.4944 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9932 0.8273 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0926 -2.3337 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1677 -3.9146 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1725 -2.7621 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3367 -7.6443 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9689 -2.3184 2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8960 0.5232 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1770 3.2963 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8374 2.5582 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1818 2.6196 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5680 1.4943 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 3.9510 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 4.1302 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 3.5844 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -2.1293 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -1.1933 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -0.4260 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -0.9406 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.7957 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 0.3591 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -0.4004 -1.0423 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 11 12 1 0 0 0 0 13 12 1 6 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 6 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 80 81 1 0 0 0 0 67 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 61 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 57 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 50 93 1 0 0 0 0 93 94 1 0 0 0 0 41 4 1 0 0 0 0 93 43 1 0 0 0 0 16 8 1 0 0 0 0 35 31 1 0 0 0 0 92 52 1 0 0 0 0 15 11 1 0 0 0 0 89 54 1 0 0 0 0 35 13 1 0 0 0 0 87 57 1 0 0 0 0 84 63 1 0 0 0 0 80 71 1 0 0 0 0 1 95 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 3 98 1 0 0 0 0 3 99 1 0 0 0 0 4100 1 1 0 0 0 6101 1 1 0 0 0 8102 1 6 0 0 0 10103 1 0 0 0 0 10104 1 0 0 0 0 11105 1 1 0 0 0 15106 1 6 0 0 0 16107 1 1 0 0 0 20108 1 6 0 0 0 21109 1 0 0 0 0 21110 1 0 0 0 0 21111 1 0 0 0 0 22112 1 0 0 0 0 22113 1 0 0 0 0 22114 1 0 0 0 0 24115 1 1 0 0 0 25116 1 0 0 0 0 25117 1 0 0 0 0 25118 1 0 0 0 0 27119 1 0 0 0 0 28120 1 1 0 0 0 29121 1 0 0 0 0 29122 1 0 0 0 0 29123 1 0 0 0 0 30124 1 0 0 0 0 31125 1 6 0 0 0 33126 1 0 0 0 0 33127 1 0 0 0 0 35128 1 6 0 0 0 36129 1 1 0 0 0 38130 1 0 0 0 0 38131 1 0 0 0 0 38132 1 0 0 0 0 39133 1 1 0 0 0 40134 1 0 0 0 0 41135 1 6 0 0 0 43136 1 6 0 0 0 45137 1 1 0 0 0 46138 1 0 0 0 0 46139 1 0 0 0 0 46140 1 0 0 0 0 47141 1 1 0 0 0 49142 1 0 0 0 0 49143 1 0 0 0 0 49144 1 0 0 0 0 50145 1 6 0 0 0 52146 1 6 0 0 0 53147 1 0 0 0 0 53148 1 0 0 0 0 55149 1 0 0 0 0 55150 1 0 0 0 0 55151 1 0 0 0 0 58152 1 0 0 0 0 58153 1 0 0 0 0 59154 1 6 0 0 0 60155 1 0 0 0 0 61156 1 6 0 0 0 63157 1 6 0 0 0 64158 1 0 0 0 0 64159 1 0 0 0 0 65160 1 1 0 0 0 66161 1 0 0 0 0 67162 1 1 0 0 0 73163 1 0 0 0 0 73164 1 0 0 0 0 73165 1 0 0 0 0 77166 1 0 0 0 0 81167 1 0 0 0 0 82168 1 6 0 0 0 83169 1 0 0 0 0 83170 1 0 0 0 0 83171 1 0 0 0 0 85172 1 1 0 0 0 86173 1 0 0 0 0 86174 1 0 0 0 0 86175 1 0 0 0 0 89176 1 1 0 0 0 90177 1 1 0 0 0 91178 1 0 0 0 0 91179 1 0 0 0 0 91180 1 0 0 0 0 93181 1 1 0 0 0 94182 1 0 0 0 0 M END > <DATABASE_ID> NP0003694 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(Cl)C(=C(C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@@]4(O[C@@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])[C@]([H])(O[C@@]([H])(O[C@@]8([H])OC([H])([H])[C@]9([H])O[C@]%10(O[C@@]9([H])[C@]8([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(O[H])C([H])([H])[H])[C@]8([H])OC([H])([H])O[C@]%108[H])[C@@]([H])(OC([H])([H])[H])[C@@]7([H])O[H])C([H])([H])OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]6([H])OC([H])([H])[H])C([H])([H])[C@]5(O4)C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])C(O[H])=C1Cl)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3/t22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32-,33+,39-,40-,41-,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,54+,55+,56-,57+,58-,59+,60+/m0/s1 > <INCHI_KEY> WWSKIAYQZBVDBA-UHFFFAOYSA-N > <FORMULA> C60H88Cl2O32 > <MOLECULAR_WEIGHT> 1392.23 > <EXACT_MASS> 1390.4635761 > <JCHEM_ACCEPTOR_COUNT> 30 > <JCHEM_ATOM_COUNT> 182 > <JCHEM_AVERAGE_POLARIZABILITY> 139.58808801647018 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate > <JCHEM_LOGP> 3.441477123000001 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.564557874640672 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.882211109358924 > <JCHEM_PKA_STRONGEST_BASIC> -3.1968238023828723 > <JCHEM_POLAR_SURFACE_AREA> 399.04 > <JCHEM_REFRACTIVITY> 308.4924 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003694 (Gavibamycin A3)RDKit 3D 182192 0 0 0 0 0 0 0 0999 V2000 -2.5229 3.9750 -3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 2.8330 -2.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 3.2956 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 2.2317 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2625 1.6044 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2345 1.0806 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1444 0.3395 -1.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 1.0166 -1.5909 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4699 0.7140 -2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4764 -0.6951 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2178 -1.3411 -2.0064 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9542 -2.4437 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0240 -2.4010 -1.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2040 -1.0868 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2793 -0.3281 -1.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5197 0.6460 -0.7347 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.2793 1.7715 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6353 2.2553 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2449 1.6339 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4610 3.4783 0.9649 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7619 3.7041 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7841 3.1859 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8362 -3.1267 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7994 -2.6265 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4820 -3.2565 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1692 -2.7563 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.5902 -1.4647 -0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2443 -3.1357 1.1726 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1658 -4.4899 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4530 -3.1166 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1784 -3.6190 -1.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6195 -4.8675 -0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7013 -5.1128 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7948 -4.1216 -2.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2456 -2.9970 -2.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5742 0.4928 0.6754 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3303 -0.5668 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 -0.4482 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1324 0.0530 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0696 -1.1417 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 1.1634 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2774 1.6242 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 1.6687 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4192 2.8873 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 3.1757 1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5964 4.5621 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 2.2248 1.7845 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3207 2.8763 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 2.7394 3.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.1494 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2206 0.2437 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 0.4773 -0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3549 -0.6630 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -0.9216 -1.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7376 -2.2431 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 0.1201 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 0.4398 -1.7476 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6606 0.1701 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 1.2907 -2.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1527 2.3251 -3.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 1.8002 -1.3226 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8074 0.9940 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9434 1.6989 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1272 1.7480 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9066 0.5865 1.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1163 -0.5518 1.7851 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2087 0.3587 1.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5215 -0.9906 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6004 -1.6919 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3950 -1.0122 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8555 -3.0953 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9844 -3.7908 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7780 -3.1228 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2258 -5.1360 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1360 -6.0198 -1.0852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.3238 -5.7879 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5403 -7.1246 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1751 -5.1233 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5831 -5.9431 1.9604 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.9355 -3.7655 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8479 -3.1844 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2235 1.1136 -0.2337 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8812 2.4584 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0215 1.2082 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6543 2.0631 -0.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4810 3.5173 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 1.8106 -1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.3001 -0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -1.0860 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0432 -0.4953 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0361 -0.2520 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 0.7291 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.6023 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2065 -0.5774 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 4.6125 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 4.5760 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 3.7239 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 3.9259 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 4.0582 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 2.7427 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 2.0449 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2039 2.1054 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9664 -0.8646 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4492 -1.1042 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5531 -1.5253 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6220 0.1594 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 0.1103 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0032 4.3405 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7152 4.2884 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9222 4.2106 2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0050 2.7276 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5215 3.9994 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6153 3.0004 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2457 2.2648 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5175 -1.5303 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9444 -2.7910 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5810 -4.3601 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3652 -3.1171 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9606 -1.4925 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3460 -2.3013 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2069 -4.9360 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6174 -5.2562 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8120 -4.3663 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6056 -2.1766 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2039 -3.7356 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9248 -6.1332 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6565 -5.1754 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7628 -2.2674 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 1.2375 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 -1.3960 2.6689 H 0 0 0 0 0 0 0 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1.4943 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4344 3.9510 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 4.1302 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 3.5844 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -2.1293 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -1.1933 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -0.4260 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -0.9406 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.7957 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 0.3591 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -0.4004 -1.0423 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 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 13 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 28 30 1 0 26 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 6 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 6 54 56 1 0 57 56 1 6 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 71 72 2 0 72 73 1 0 72 74 1 0 74 75 1 0 74 76 2 0 76 77 1 0 76 78 1 0 78 79 1 0 78 80 2 0 80 81 1 0 67 82 1 0 82 83 1 0 82 84 1 0 61 85 1 0 85 86 1 0 85 87 1 0 57 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 50 93 1 0 93 94 1 0 41 4 1 0 93 43 1 0 16 8 1 0 35 31 1 0 92 52 1 0 15 11 1 0 89 54 1 0 35 13 1 0 87 57 1 0 84 63 1 0 80 71 1 0 1 95 1 0 1 96 1 0 1 97 1 0 3 98 1 0 3 99 1 0 4100 1 1 6101 1 1 8102 1 6 10103 1 0 10104 1 0 11105 1 1 15106 1 6 16107 1 1 20108 1 6 21109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 22114 1 0 24115 1 1 25116 1 0 25117 1 0 25118 1 0 27119 1 0 28120 1 1 29121 1 0 29122 1 0 29123 1 0 30124 1 0 31125 1 6 33126 1 0 33127 1 0 35128 1 6 36129 1 1 38130 1 0 38131 1 0 38132 1 0 39133 1 1 40134 1 0 41135 1 6 43136 1 6 45137 1 1 46138 1 0 46139 1 0 46140 1 0 47141 1 1 49142 1 0 49143 1 0 49144 1 0 50145 1 6 52146 1 6 53147 1 0 53148 1 0 55149 1 0 55150 1 0 55151 1 0 58152 1 0 58153 1 0 59154 1 6 60155 1 0 61156 1 6 63157 1 6 64158 1 0 64159 1 0 65160 1 1 66161 1 0 67162 1 1 73163 1 0 73164 1 0 73165 1 0 77166 1 0 81167 1 0 82168 1 6 83169 1 0 83170 1 0 83171 1 0 85172 1 1 86173 1 0 86174 1 0 86175 1 0 89176 1 1 90177 1 1 91178 1 0 91179 1 0 91180 1 0 93181 1 1 94182 1 0 M END PDB for NP0003694 (Gavibamycin A3)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.523 3.975 -3.297 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.036 2.833 -2.629 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.642 3.296 -1.470 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.272 2.232 -0.629 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.263 1.604 -1.416 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.234 1.081 -0.498 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.144 0.340 -1.194 0.00 0.00 O+0 HETATM 8 C UNK 0 -8.284 1.017 -1.591 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.470 0.714 -2.930 0.00 0.00 O+0 HETATM 10 C UNK 0 -8.476 -0.695 -3.150 0.00 0.00 C+0 HETATM 11 C UNK 0 -9.218 -1.341 -2.006 0.00 0.00 C+0 HETATM 12 O UNK 0 -9.954 -2.444 -2.278 0.00 0.00 O+0 HETATM 13 C UNK 0 -11.024 -2.401 -1.399 0.00 0.00 C+0 HETATM 14 O UNK 0 -11.204 -1.087 -1.004 0.00 0.00 O+0 HETATM 15 C UNK 0 -10.279 -0.328 -1.619 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.520 0.646 -0.735 0.00 0.00 C+0 HETATM 17 O UNK 0 -10.279 1.772 -0.441 0.00 0.00 O+0 HETATM 18 C UNK 0 -10.635 2.255 0.797 0.00 0.00 C+0 HETATM 19 O UNK 0 -10.245 1.634 1.807 0.00 0.00 O+0 HETATM 20 C UNK 0 -11.461 3.478 0.965 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.762 3.704 2.410 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.784 3.186 0.237 0.00 0.00 C+0 HETATM 23 O UNK 0 -10.836 -3.127 -0.223 0.00 0.00 O+0 HETATM 24 C UNK 0 -11.799 -2.627 0.698 0.00 0.00 C+0 HETATM 25 C UNK 0 -11.482 -3.256 2.018 0.00 0.00 C+0 HETATM 26 C UNK 0 -13.169 -2.756 0.187 0.00 0.00 C+0 HETATM 27 O UNK 0 -13.590 -1.465 -0.257 0.00 0.00 O+0 HETATM 28 C UNK 0 -14.244 -3.136 1.173 0.00 0.00 C+0 HETATM 29 C UNK 0 -14.166 -4.490 1.758 0.00 0.00 C+0 HETATM 30 O UNK 0 -15.453 -3.117 0.416 0.00 0.00 O+0 HETATM 31 C UNK 0 -13.178 -3.619 -1.059 0.00 0.00 C+0 HETATM 32 O UNK 0 -12.620 -4.867 -0.842 0.00 0.00 O+0 HETATM 33 C UNK 0 -11.701 -5.113 -1.829 0.00 0.00 C+0 HETATM 34 O UNK 0 -11.795 -4.122 -2.774 0.00 0.00 O+0 HETATM 35 C UNK 0 -12.246 -2.997 -2.063 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.574 0.493 0.675 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.330 -0.567 1.168 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.785 -0.448 2.441 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.132 0.053 0.441 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.070 -1.142 -0.290 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.330 1.163 -0.138 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.277 1.624 0.600 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.056 1.669 -0.013 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.419 2.887 0.081 0.00 0.00 O+0 HETATM 45 C UNK 0 0.003 3.176 1.382 0.00 0.00 C+0 HETATM 46 C UNK 0 0.596 4.562 1.359 0.00 0.00 C+0 HETATM 47 C UNK 0 1.129 2.225 1.785 0.00 0.00 C+0 HETATM 48 O UNK 0 2.321 2.876 1.939 0.00 0.00 O+0 HETATM 49 C UNK 0 2.908 2.739 3.175 0.00 0.00 C+0 HETATM 50 C UNK 0 1.232 1.149 0.675 0.00 0.00 C+0 HETATM 51 O UNK 0 2.221 0.244 0.902 0.00 0.00 O+0 HETATM 52 C UNK 0 3.247 0.477 -0.056 0.00 0.00 C+0 HETATM 53 C UNK 0 3.355 -0.663 -1.004 0.00 0.00 C+0 HETATM 54 C UNK 0 4.765 -0.922 -1.526 0.00 0.00 C+0 HETATM 55 C UNK 0 4.738 -2.243 -2.255 0.00 0.00 C+0 HETATM 56 O UNK 0 5.298 0.120 -2.224 0.00 0.00 O+0 HETATM 57 C UNK 0 6.532 0.440 -1.748 0.00 0.00 C+0 HETATM 58 C UNK 0 7.661 0.170 -2.729 0.00 0.00 C+0 HETATM 59 C UNK 0 8.680 1.291 -2.703 0.00 0.00 C+0 HETATM 60 O UNK 0 8.153 2.325 -3.490 0.00 0.00 O+0 HETATM 61 C UNK 0 8.942 1.800 -1.323 0.00 0.00 C+0 HETATM 62 O UNK 0 9.807 0.994 -0.588 0.00 0.00 O+0 HETATM 63 C UNK 0 10.943 1.699 -0.163 0.00 0.00 C+0 HETATM 64 C UNK 0 11.127 1.748 1.312 0.00 0.00 C+0 HETATM 65 C UNK 0 11.907 0.587 1.811 0.00 0.00 C+0 HETATM 66 O UNK 0 11.116 -0.552 1.785 0.00 0.00 O+0 HETATM 67 C UNK 0 13.209 0.359 1.088 0.00 0.00 C+0 HETATM 68 O UNK 0 13.521 -0.991 0.905 0.00 0.00 O+0 HETATM 69 C UNK 0 14.600 -1.692 1.395 0.00 0.00 C+0 HETATM 70 O UNK 0 15.395 -1.012 2.112 0.00 0.00 O+0 HETATM 71 C UNK 0 14.855 -3.095 1.135 0.00 0.00 C+0 HETATM 72 C UNK 0 13.984 -3.791 0.295 0.00 0.00 C+0 HETATM 73 C UNK 0 12.778 -3.123 -0.250 0.00 0.00 C+0 HETATM 74 C UNK 0 14.226 -5.136 -0.026 0.00 0.00 C+0 HETATM 75 Cl UNK 0 13.136 -6.020 -1.085 0.00 0.00 Cl+0 HETATM 76 C UNK 0 15.324 -5.788 0.484 0.00 0.00 C+0 HETATM 77 O UNK 0 15.540 -7.125 0.146 0.00 0.00 O+0 HETATM 78 C UNK 0 16.175 -5.123 1.302 0.00 0.00 C+0 HETATM 79 Cl UNK 0 17.583 -5.943 1.960 0.00 0.00 Cl+0 HETATM 80 C UNK 0 15.935 -3.765 1.628 0.00 0.00 C+0 HETATM 81 O UNK 0 16.848 -3.184 2.458 0.00 0.00 O+0 HETATM 82 C UNK 0 13.223 1.114 -0.234 0.00 0.00 C+0 HETATM 83 C UNK 0 13.881 2.458 -0.055 0.00 0.00 C+0 HETATM 84 O UNK 0 12.021 1.208 -0.815 0.00 0.00 O+0 HETATM 85 C UNK 0 7.654 2.063 -0.562 0.00 0.00 C+0 HETATM 86 C UNK 0 7.481 3.517 -0.175 0.00 0.00 C+0 HETATM 87 O UNK 0 6.600 1.811 -1.474 0.00 0.00 O+0 HETATM 88 O UNK 0 6.786 -0.300 -0.626 0.00 0.00 O+0 HETATM 89 C UNK 0 5.710 -1.086 -0.345 0.00 0.00 C+0 HETATM 90 C UNK 0 5.043 -0.495 0.896 0.00 0.00 C+0 HETATM 91 C UNK 0 6.036 -0.252 2.005 0.00 0.00 C+0 HETATM 92 O UNK 0 4.450 0.729 0.562 0.00 0.00 O+0 HETATM 93 C UNK 0 -0.168 0.602 0.576 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.207 -0.577 -0.180 0.00 0.00 O+0 HETATM 95 H UNK 0 -3.436 4.612 -3.499 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.925 4.576 -2.575 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.976 3.724 -4.207 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.918 3.926 -0.866 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.395 4.058 -1.817 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.835 2.743 0.178 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.743 2.045 -0.216 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.204 2.105 -1.446 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.966 -0.865 -4.108 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.449 -1.104 -3.168 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.553 -1.525 -1.132 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.622 0.159 -2.557 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.174 0.110 0.147 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.003 4.340 0.454 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.715 4.288 2.483 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.922 4.211 2.891 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.005 2.728 2.886 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.521 3.999 0.374 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.615 3.000 -0.837 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.246 2.265 0.648 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.518 -1.530 0.806 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.944 -2.791 2.889 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.581 -4.360 1.977 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.365 -3.117 2.190 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.961 -1.492 -1.171 0.00 0.00 H+0 HETATM 120 H UNK 0 -14.346 -2.301 1.882 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.207 -4.936 1.895 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.617 -5.256 1.218 0.00 0.00 H+0 HETATM 123 H UNK 0 -13.812 -4.366 2.821 0.00 0.00 H+0 HETATM 124 H UNK 0 -15.606 -2.177 0.105 0.00 0.00 H+0 HETATM 125 H UNK 0 -14.204 -3.736 -1.474 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.925 -6.133 -2.242 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.656 -5.175 -1.453 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.763 -2.267 -2.724 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.531 1.238 1.488 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.349 -1.396 2.669 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.562 0.362 2.505 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.034 -0.361 3.243 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.656 -0.212 1.434 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.326 -1.913 0.245 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.861 0.789 -1.100 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.228 1.343 -1.073 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.794 3.126 2.136 0.00 0.00 H+0 HETATM 138 H UNK 0 1.644 4.469 0.962 0.00 0.00 H+0 HETATM 139 H UNK 0 0.067 5.228 0.634 0.00 0.00 H+0 HETATM 140 H UNK 0 0.680 5.018 2.358 0.00 0.00 H+0 HETATM 141 H UNK 0 0.833 1.708 2.695 0.00 0.00 H+0 HETATM 142 H UNK 0 2.262 3.105 3.990 0.00 0.00 H+0 HETATM 143 H UNK 0 3.108 1.651 3.373 0.00 0.00 H+0 HETATM 144 H UNK 0 3.910 3.239 3.201 0.00 0.00 H+0 HETATM 145 H UNK 0 1.421 1.793 -0.241 0.00 0.00 H+0 HETATM 146 H UNK 0 2.980 1.369 -0.680 0.00 0.00 H+0 HETATM 147 H UNK 0 2.713 -0.478 -1.885 0.00 0.00 H+0 HETATM 148 H UNK 0 2.950 -1.590 -0.529 0.00 0.00 H+0 HETATM 149 H UNK 0 3.739 -2.738 -2.137 0.00 0.00 H+0 HETATM 150 H UNK 0 4.869 -2.107 -3.343 0.00 0.00 H+0 HETATM 151 H UNK 0 5.457 -2.990 -1.842 0.00 0.00 H+0 HETATM 152 H UNK 0 8.139 -0.798 -2.544 0.00 0.00 H+0 HETATM 153 H UNK 0 7.220 0.146 -3.741 0.00 0.00 H+0 HETATM 154 H UNK 0 9.610 0.958 -3.179 0.00 0.00 H+0 HETATM 155 H UNK 0 8.848 2.692 -4.083 0.00 0.00 H+0 HETATM 156 H UNK 0 9.428 2.789 -1.405 0.00 0.00 H+0 HETATM 157 H UNK 0 10.852 2.779 -0.494 0.00 0.00 H+0 HETATM 158 H UNK 0 11.738 2.684 1.527 0.00 0.00 H+0 HETATM 159 H UNK 0 10.159 1.857 1.864 0.00 0.00 H+0 HETATM 160 H UNK 0 12.093 0.787 2.908 0.00 0.00 H+0 HETATM 161 H UNK 0 10.351 -0.494 1.159 0.00 0.00 H+0 HETATM 162 H UNK 0 13.993 0.827 1.712 0.00 0.00 H+0 HETATM 163 H UNK 0 13.093 -2.334 -0.936 0.00 0.00 H+0 HETATM 164 H UNK 0 12.168 -3.915 -0.755 0.00 0.00 H+0 HETATM 165 H UNK 0 12.172 -2.762 0.610 0.00 0.00 H+0 HETATM 166 H UNK 0 16.337 -7.644 0.494 0.00 0.00 H+0 HETATM 167 H UNK 0 16.969 -2.318 2.853 0.00 0.00 H+0 HETATM 168 H UNK 0 13.896 0.523 -0.915 0.00 0.00 H+0 HETATM 169 H UNK 0 13.177 3.296 -0.281 0.00 0.00 H+0 HETATM 170 H UNK 0 14.837 2.558 -0.621 0.00 0.00 H+0 HETATM 171 H UNK 0 14.182 2.620 1.013 0.00 0.00 H+0 HETATM 172 H UNK 0 7.568 1.494 0.356 0.00 0.00 H+0 HETATM 173 H UNK 0 8.434 3.951 0.188 0.00 0.00 H+0 HETATM 174 H UNK 0 7.154 4.130 -1.054 0.00 0.00 H+0 HETATM 175 H UNK 0 6.745 3.584 0.665 0.00 0.00 H+0 HETATM 176 H UNK 0 6.022 -2.129 -0.202 0.00 0.00 H+0 HETATM 177 H UNK 0 4.247 -1.193 1.216 0.00 0.00 H+0 HETATM 178 H UNK 0 7.088 -0.426 1.667 0.00 0.00 H+0 HETATM 179 H UNK 0 5.841 -0.941 2.842 0.00 0.00 H+0 HETATM 180 H UNK 0 5.988 0.796 2.354 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.547 0.359 1.609 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.700 -0.400 -1.042 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 CONECT 3 2 4 98 99 CONECT 4 3 5 41 100 CONECT 5 4 6 CONECT 6 5 7 36 101 CONECT 7 6 8 CONECT 8 7 9 16 102 CONECT 9 8 10 CONECT 10 9 11 103 104 CONECT 11 10 12 15 105 CONECT 12 11 13 CONECT 13 12 14 23 35 CONECT 14 13 15 CONECT 15 14 16 11 106 CONECT 16 15 17 8 107 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 108 CONECT 21 20 109 110 111 CONECT 22 20 112 113 114 CONECT 23 13 24 CONECT 24 23 25 26 115 CONECT 25 24 116 117 118 CONECT 26 24 27 28 31 CONECT 27 26 119 CONECT 28 26 29 30 120 CONECT 29 28 121 122 123 CONECT 30 28 124 CONECT 31 26 32 35 125 CONECT 32 31 33 CONECT 33 32 34 126 127 CONECT 34 33 35 CONECT 35 34 31 13 128 CONECT 36 6 37 39 129 CONECT 37 36 38 CONECT 38 37 130 131 132 CONECT 39 36 40 41 133 CONECT 40 39 134 CONECT 41 39 42 4 135 CONECT 42 41 43 CONECT 43 42 44 93 136 CONECT 44 43 45 CONECT 45 44 46 47 137 CONECT 46 45 138 139 140 CONECT 47 45 48 50 141 CONECT 48 47 49 CONECT 49 48 142 143 144 CONECT 50 47 51 93 145 CONECT 51 50 52 CONECT 52 51 53 92 146 CONECT 53 52 54 147 148 CONECT 54 53 55 56 89 CONECT 55 54 149 150 151 CONECT 56 54 57 CONECT 57 56 58 88 87 CONECT 58 57 59 152 153 CONECT 59 58 60 61 154 CONECT 60 59 155 CONECT 61 59 62 85 156 CONECT 62 61 63 CONECT 63 62 64 84 157 CONECT 64 63 65 158 159 CONECT 65 64 66 67 160 CONECT 66 65 161 CONECT 67 65 68 82 162 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 80 CONECT 72 71 73 74 CONECT 73 72 163 164 165 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 77 78 CONECT 77 76 166 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 81 71 CONECT 81 80 167 CONECT 82 67 83 84 168 CONECT 83 82 169 170 171 CONECT 84 82 63 CONECT 85 61 86 87 172 CONECT 86 85 173 174 175 CONECT 87 85 57 CONECT 88 57 89 CONECT 89 88 90 54 176 CONECT 90 89 91 92 177 CONECT 91 90 178 179 180 CONECT 92 90 52 CONECT 93 50 94 43 181 CONECT 94 93 182 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 3 CONECT 99 3 CONECT 100 4 CONECT 101 6 CONECT 102 8 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 15 CONECT 107 16 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 22 CONECT 115 24 CONECT 116 25 CONECT 117 25 CONECT 118 25 CONECT 119 27 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 29 CONECT 124 30 CONECT 125 31 CONECT 126 33 CONECT 127 33 CONECT 128 35 CONECT 129 36 CONECT 130 38 CONECT 131 38 CONECT 132 38 CONECT 133 39 CONECT 134 40 CONECT 135 41 CONECT 136 43 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 46 CONECT 141 47 CONECT 142 49 CONECT 143 49 CONECT 144 49 CONECT 145 50 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 55 CONECT 150 55 CONECT 151 55 CONECT 152 58 CONECT 153 58 CONECT 154 59 CONECT 155 60 CONECT 156 61 CONECT 157 63 CONECT 158 64 CONECT 159 64 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 73 CONECT 164 73 CONECT 165 73 CONECT 166 77 CONECT 167 81 CONECT 168 82 CONECT 169 83 CONECT 170 83 CONECT 171 83 CONECT 172 85 CONECT 173 86 CONECT 174 86 CONECT 175 86 CONECT 176 89 CONECT 177 90 CONECT 178 91 CONECT 179 91 CONECT 180 91 CONECT 181 93 CONECT 182 94 MASTER 0 0 0 0 0 0 0 0 182 0 384 0 END SMILES for NP0003694 (Gavibamycin A3)[H]OC1=C(Cl)C(=C(C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])[C@@]4(O[C@@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])[C@]([H])(O[C@@]([H])(O[C@@]8([H])OC([H])([H])[C@]9([H])O[C@]%10(O[C@@]9([H])[C@]8([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(O[H])C([H])([H])[H])[C@]8([H])OC([H])([H])O[C@]%108[H])[C@@]([H])(OC([H])([H])[H])[C@@]7([H])O[H])C([H])([H])OC([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]6([H])OC([H])([H])[H])C([H])([H])[C@]5(O4)C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])C(O[H])=C1Cl)C([H])([H])[H] INCHI for NP0003694 (Gavibamycin A3)InChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3/t22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32-,33+,39-,40-,41-,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,54+,55+,56-,57+,58-,59+,60+/m0/s1 3D Structure for NP0003694 (Gavibamycin A3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C60H88Cl2O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1392.2300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1390.46358 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,6S)-6-[(2S,3aS,4R,4'R,5'S,6R,6'R,7aR)-6-{[(2R,3S,4S,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aS,6R,6'R,7S,7'R,7aR,7'aR)-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COCC1OC(OC2OCC3OC4(OC3C2OC(=O)C(C)C)OC(C)C(O)(C(C)O)C2OCOC42)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2CC3(C)OC4(CC(O)C(OC5CC(O)C(OC(=O)C6=C(C)C(Cl)=C(O)C(Cl)=C6O)C(C)O5)C(C)O4)OC3C(C)O2)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C60H88Cl2O32/c1-20(2)52(70)86-48-45-31(91-60(92-45)51-50(77-19-78-51)59(72,26(8)63)27(9)90-60)18-76-55(48)88-56-47(75-13)39(68)44(30(82-56)17-73-11)87-54-40(69)46(43(74-12)23(5)81-54)84-33-16-57(10)49(25(7)80-33)93-58(94-57)15-29(65)42(24(6)89-58)83-32-14-28(64)41(22(4)79-32)85-53(71)34-21(3)35(61)38(67)36(62)37(34)66/h20,22-33,39-51,54-56,63-69,72H,14-19H2,1-13H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WWSKIAYQZBVDBA-UHFFFAOYSA-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 | NPA018490 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443680 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 85053916 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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