Showing NP-Card for Lomaiviticin E (NP0011076)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:53:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011076 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lomaiviticin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1R,2S,3R)-11-(diazyn-1-ium-1-yl)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-6,9-dioxo-1H,2H,3H,6H,9H-cyclohexa[b]fluoren-3-yl]-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-4,9-dioxo-1H,2H,3H,4H,9H-cyclohexa[b]fluoren-6-olate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Lomaiviticin E is found in Salinispora. Based on a literature review very few articles have been published on (1R,2S,3R)-11-(diazyn-1-ium-1-yl)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-6,9-dioxo-1H,2H,3H,6H,9H-cyclohexa[b]fluoren-3-yl]-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-4,9-dioxo-1H,2H,3H,4H,9H-cyclohexa[b]fluoren-6-olate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011076 (Lomaiviticin E)
Mrv1652307012121363D
184195 0 0 0 0 999 V2000
-0.8182 4.4847 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 3.1173 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3795 2.0181 1.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8614 1.8856 2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 2.4970 3.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7017 1.5485 4.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8105 1.4243 4.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0369 0.3232 5.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -0.6373 4.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 2.7451 5.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5782 3.0789 5.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 2.5496 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 3.7927 4.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8022 4.0761 5.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 3.4602 3.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 0.6717 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2162 0.3975 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1683 0.4020 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 0.5267 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.2524 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.1432 -2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 -0.1271 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.4475 -3.8352 N 0 3 0 0 0 4 0 0 0 0 0 0
3.8650 -1.3906 -4.6577 N 0 5 0 0 0 2 0 0 0 0 0 0
4.2787 0.2727 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 0.4548 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 0.2597 -3.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3898 0.8879 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 1.1051 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 0.8887 -1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 1.5585 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8525 1.8137 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 1.5769 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 1.8192 2.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 1.1231 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.9277 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 1.1508 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 0.4943 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -0.3988 -2.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4236 -1.2686 -3.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -1.1628 -4.7345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2858 -1.5761 -5.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2438 -1.8775 -6.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4169 -2.4285 -7.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -2.7699 -7.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5283 -2.2933 -8.3659 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2275 -2.1675 -9.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.8649 -8.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -2.9853 -6.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1206 -3.8775 -5.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 -1.7675 -5.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -0.7763 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4834 -1.2465 -1.9084 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5537 -1.7677 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -1.8021 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -2.7850 -0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8885 -3.1755 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5209 -4.5698 0.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1412 -4.8618 2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -5.0985 3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -5.5915 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3236 -6.8158 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -7.7610 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 -4.9918 -1.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3625 -4.7116 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 -4.0197 -1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -0.3250 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -1.4151 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 -0.0181 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 1.1963 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6104 1.2206 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 -0.0004 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 -0.4387 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6926 0.3379 4.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -1.6131 5.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 -2.3558 4.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -1.9504 3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -2.6554 3.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 -0.7377 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -3.6018 5.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -4.3583 5.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -4.0349 6.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -3.3511 6.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 -2.0684 6.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4253 -1.4445 6.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 2.2219 1.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4445 3.4028 1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 4.1760 0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9738 5.6051 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3481 6.1504 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3418 5.6449 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 5.6777 -1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9973 6.5006 -2.2750 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.4617 7.8698 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 6.0467 -3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 4.2043 -1.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2371 3.3469 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 3.7163 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 5.2199 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 4.9321 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 4.6604 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 3.1010 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 2.8544 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 3.1351 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 0.4726 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6806 5.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 1.2496 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 -0.9355 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -0.1482 4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -1.4912 5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 2.4984 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 3.1189 7.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 1.5024 6.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 2.7389 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 4.7734 4.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 3.9523 5.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 3.5880 6.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 5.1868 6.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 0.6097 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 1.3051 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 -0.0511 -3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5197 1.7429 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3788 2.1839 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 1.4005 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.6825 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 -0.0646 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -2.4041 -4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 -0.7312 -5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -0.9055 -7.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 -3.4289 -7.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -3.7842 -7.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -1.1027 -9.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -2.3293 -10.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -2.9075 -9.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 -2.2521 -8.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 -3.8643 -8.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -2.8373 -9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -3.4579 -6.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 -4.7901 -4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -4.3448 -5.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 -3.4786 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -0.5018 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -2.1501 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 -2.5028 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 -1.1340 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -2.4727 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -2.7914 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -2.5096 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -3.1127 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -4.5764 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -5.9140 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -5.5834 3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -4.2077 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 -5.6710 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -7.7981 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -8.7583 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -7.4565 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -5.8141 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -5.6852 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -4.4531 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -3.9850 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -2.3679 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 1.9770 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 1.2256 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -3.4707 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 -4.9759 7.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8959 -3.7020 7.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 1.9752 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 3.8208 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 6.1665 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 5.9330 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 7.2419 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 5.4347 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 5.7739 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 8.4059 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 8.4720 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 7.9107 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9098 5.2752 -3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 5.7629 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 6.9092 -4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 4.1899 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 3.0049 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 2.3622 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1985 3.8400 -2.4422 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 1 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
3 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 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 2 0 0 0 0
22 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
21 39 1 0 0 0 0
39 40 1 0 0 0 0
40 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
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
39 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
16 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
76 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
70 86 1 0 0 0 0
86 87 1 0 0 0 0
87 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
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
92 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
86 3 1 0 0 0 0
98 88 1 0 0 0 0
15 5 1 0 0 0 0
52 17 1 0 0 0 0
66 56 1 0 0 0 0
79 69 1 0 0 0 0
38 20 1 0 0 0 0
51 41 1 0 0 0 0
79 72 1 0 0 0 0
38 25 1 0 0 0 0
84 75 1 0 0 0 0
35 28 2 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 0 0 0 0
2103 1 0 0 0 0
5104 1 1 0 0 0
6105 1 0 0 0 0
6106 1 0 0 0 0
7107 1 6 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 1 0 0 0
12112 1 0 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 6 0 0 0
14116 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
16119 1 6 0 0 0
17120 1 6 0 0 0
27121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 0 0 0 0
37124 1 0 0 0 0
39125 1 6 0 0 0
41126 1 6 0 0 0
42127 1 0 0 0 0
42128 1 0 0 0 0
43129 1 6 0 0 0
44130 1 0 0 0 0
45131 1 6 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
47134 1 0 0 0 0
48135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 6 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
56147 1 6 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
58150 1 1 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
61154 1 6 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
64158 1 6 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
68162 1 0 0 0 0
71163 1 0 0 0 0
74164 1 0 0 0 0
78165 1 0 0 0 0
82166 1 0 0 0 0
83167 1 0 0 0 0
86168 1 6 0 0 0
88169 1 6 0 0 0
89170 1 0 0 0 0
89171 1 0 0 0 0
90172 1 6 0 0 0
91173 1 0 0 0 0
92174 1 6 0 0 0
94175 1 0 0 0 0
94176 1 0 0 0 0
94177 1 0 0 0 0
95178 1 0 0 0 0
95179 1 0 0 0 0
95180 1 0 0 0 0
96181 1 6 0 0 0
97182 1 0 0 0 0
97183 1 0 0 0 0
97184 1 0 0 0 0
M CHG 2 23 1 24 -1
M END
3D MOL for NP0011076 (Lomaiviticin E)
RDKit 3D
184195 0 0 0 0 0 0 0 0999 V2000
-0.8182 4.4847 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 3.1173 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 2.0181 1.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8614 1.8856 2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 2.4970 3.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7017 1.5485 4.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 1.4243 4.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0369 0.3232 5.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -0.6373 4.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 2.7451 5.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5782 3.0789 5.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 2.5496 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 3.7927 4.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8022 4.0761 5.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 3.4602 3.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 0.6717 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2162 0.3975 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1683 0.4020 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 0.5267 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.2524 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.1432 -2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 -0.1271 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.4475 -3.8352 N 0 0 0 0 0 4 0 0 0 0 0 0
3.8650 -1.3906 -4.6577 N 0 0 0 0 0 2 0 0 0 0 0 0
4.2787 0.2727 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 0.4548 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 0.2597 -3.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3898 0.8879 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 1.1051 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 0.8887 -1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 1.5585 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8525 1.8137 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 1.5769 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 1.8192 2.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 1.1231 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.9277 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 1.1508 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 0.4943 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -0.3988 -2.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4236 -1.2686 -3.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -1.1628 -4.7345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2858 -1.5761 -5.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 -1.8775 -6.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4169 -2.4285 -7.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -2.7699 -7.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5283 -2.2933 -8.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -2.1675 -9.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.8649 -8.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -2.9853 -6.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1206 -3.8775 -5.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 -1.7675 -5.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -0.7763 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4834 -1.2465 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -1.7677 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -1.8021 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -2.7850 -0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8885 -3.1755 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -4.5698 0.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1412 -4.8618 2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -5.0985 3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -5.5915 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3236 -6.8158 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -7.7610 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 -4.9918 -1.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3625 -4.7116 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 -4.0197 -1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -0.3250 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -1.4151 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 -0.0181 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 1.1963 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6104 1.2206 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 -0.0004 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 -0.4387 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6926 0.3379 4.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -1.6131 5.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 -2.3558 4.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -1.9504 3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -2.6554 3.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 -0.7377 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -3.6018 5.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -4.3583 5.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -4.0349 6.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -3.3511 6.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 -2.0684 6.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4253 -1.4445 6.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 2.2219 1.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4445 3.4028 1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 4.1760 0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9738 5.6051 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3481 6.1504 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3418 5.6449 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 5.6777 -1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9973 6.5006 -2.2750 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 7.8698 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 6.0467 -3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 4.2043 -1.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2371 3.3469 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 3.7163 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 5.2199 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 4.9321 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 4.6604 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 3.1010 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 2.8544 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 3.1351 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 0.4726 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6806 5.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 1.2496 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 -0.9355 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -0.1482 4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -1.4912 5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 2.4984 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 3.1189 7.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 1.5024 6.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 2.7389 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 4.7734 4.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 3.9523 5.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 3.5880 6.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 5.1868 6.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 0.6097 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 1.3051 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 -0.0511 -3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5197 1.7429 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3788 2.1839 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 1.4005 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.6825 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 -0.0646 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -2.4041 -4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 -0.7312 -5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -0.9055 -7.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 -3.4289 -7.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -3.7842 -7.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -1.1027 -9.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -2.3293 -10.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -2.9075 -9.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 -2.2521 -8.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 -3.8643 -8.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -2.8373 -9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -3.4579 -6.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 -4.7901 -4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -4.3448 -5.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 -3.4786 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -0.5018 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -2.1501 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 -2.5028 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 -1.1340 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -2.4727 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -2.7914 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -2.5096 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -3.1127 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -4.5764 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -5.9140 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -5.5834 3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -4.2077 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 -5.6710 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -7.7981 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -8.7583 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -7.4565 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -5.8141 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -5.6852 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -4.4531 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -3.9850 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -2.3679 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 1.9770 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 1.2256 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -3.4707 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 -4.9759 7.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8959 -3.7020 7.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 1.9752 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 3.8208 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 6.1665 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 5.9330 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 7.2419 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 5.4347 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 5.7739 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 8.4059 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 8.4720 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 7.9107 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9098 5.2752 -3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 5.7629 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 6.9092 -4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 4.1899 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 3.0049 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 2.3622 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1985 3.8400 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
3 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 2 0
22 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 2 0
21 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
49 50 1 0
49 51 1 0
39 52 1 0
52 53 1 0
53 54 1 0
52 55 1 1
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 1 0
64 66 1 0
16 67 1 0
67 68 1 0
67 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
73 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
77 79 2 0
76 80 1 0
80 81 2 0
80 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
70 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
93 94 1 0
93 95 1 0
92 96 1 0
96 97 1 0
96 98 1 0
86 3 1 0
98 88 1 0
15 5 1 0
52 17 1 0
66 56 1 0
79 69 1 0
38 20 1 0
51 41 1 0
79 72 1 0
38 25 1 0
84 75 1 0
35 28 2 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
2103 1 0
5104 1 1
6105 1 0
6106 1 0
7107 1 6
9108 1 0
9109 1 0
9110 1 0
10111 1 1
12112 1 0
12113 1 0
12114 1 0
13115 1 6
14116 1 0
14117 1 0
14118 1 0
16119 1 6
17120 1 6
27121 1 0
31122 1 0
32123 1 0
37124 1 0
39125 1 6
41126 1 6
42127 1 0
42128 1 0
43129 1 6
44130 1 0
45131 1 6
47132 1 0
47133 1 0
47134 1 0
48135 1 0
48136 1 0
48137 1 0
49138 1 6
50139 1 0
50140 1 0
50141 1 0
53142 1 0
53143 1 0
54144 1 0
54145 1 0
54146 1 0
56147 1 6
57148 1 0
57149 1 0
58150 1 1
60151 1 0
60152 1 0
60153 1 0
61154 1 6
63155 1 0
63156 1 0
63157 1 0
64158 1 6
65159 1 0
65160 1 0
65161 1 0
68162 1 0
71163 1 0
74164 1 0
78165 1 0
82166 1 0
83167 1 0
86168 1 6
88169 1 6
89170 1 0
89171 1 0
90172 1 6
91173 1 0
92174 1 6
94175 1 0
94176 1 0
94177 1 0
95178 1 0
95179 1 0
95180 1 0
96181 1 6
97182 1 0
97183 1 0
97184 1 0
M CHG 2 23 1 24 -1
M END
3D SDF for NP0011076 (Lomaiviticin E)
Mrv1652307012121363D
184195 0 0 0 0 999 V2000
-0.8182 4.4847 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 3.1173 0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3795 2.0181 1.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8614 1.8856 2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 2.4970 3.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7017 1.5485 4.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8105 1.4243 4.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0369 0.3232 5.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -0.6373 4.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 2.7451 5.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5782 3.0789 5.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 2.5496 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 3.7927 4.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8022 4.0761 5.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 3.4602 3.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 0.6717 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2162 0.3975 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1683 0.4020 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 0.5267 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.2524 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.1432 -2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 -0.1271 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.4475 -3.8352 N 0 3 0 0 0 4 0 0 0 0 0 0
3.8650 -1.3906 -4.6577 N 0 5 0 0 0 2 0 0 0 0 0 0
4.2787 0.2727 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 0.4548 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 0.2597 -3.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3898 0.8879 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 1.1051 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 0.8887 -1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 1.5585 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8525 1.8137 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 1.5769 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 1.8192 2.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 1.1231 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.9277 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 1.1508 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 0.4943 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -0.3988 -2.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4236 -1.2686 -3.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -1.1628 -4.7345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2858 -1.5761 -5.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2438 -1.8775 -6.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4169 -2.4285 -7.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -2.7699 -7.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5283 -2.2933 -8.3659 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2275 -2.1675 -9.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.8649 -8.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -2.9853 -6.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1206 -3.8775 -5.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 -1.7675 -5.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -0.7763 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4834 -1.2465 -1.9084 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5537 -1.7677 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -1.8021 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -2.7850 -0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8885 -3.1755 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5209 -4.5698 0.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1412 -4.8618 2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -5.0985 3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -5.5915 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3236 -6.8158 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -7.7610 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 -4.9918 -1.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3625 -4.7116 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 -4.0197 -1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -0.3250 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -1.4151 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 -0.0181 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 1.1963 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6104 1.2206 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 -0.0004 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 -0.4387 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6926 0.3379 4.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -1.6131 5.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 -2.3558 4.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -1.9504 3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -2.6554 3.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 -0.7377 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -3.6018 5.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -4.3583 5.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -4.0349 6.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -3.3511 6.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 -2.0684 6.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4253 -1.4445 6.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 2.2219 1.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4445 3.4028 1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 4.1760 0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9738 5.6051 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3481 6.1504 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3418 5.6449 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 5.6777 -1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9973 6.5006 -2.2750 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.4617 7.8698 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 6.0467 -3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 4.2043 -1.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2371 3.3469 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 3.7163 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 5.2199 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 4.9321 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 4.6604 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 3.1010 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 2.8544 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 3.1351 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 0.4726 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6806 5.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 1.2496 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 -0.9355 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -0.1482 4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -1.4912 5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 2.4984 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 3.1189 7.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 1.5024 6.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 2.7389 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 4.7734 4.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 3.9523 5.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 3.5880 6.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 5.1868 6.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 0.6097 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 1.3051 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 -0.0511 -3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5197 1.7429 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3788 2.1839 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 1.4005 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.6825 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 -0.0646 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -2.4041 -4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 -0.7312 -5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -0.9055 -7.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 -3.4289 -7.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -3.7842 -7.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -1.1027 -9.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -2.3293 -10.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -2.9075 -9.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 -2.2521 -8.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 -3.8643 -8.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -2.8373 -9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -3.4579 -6.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 -4.7901 -4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -4.3448 -5.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 -3.4786 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -0.5018 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -2.1501 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 -2.5028 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 -1.1340 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -2.4727 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -2.7914 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -2.5096 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -3.1127 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -4.5764 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -5.9140 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -5.5834 3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -4.2077 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 -5.6710 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -7.7981 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -8.7583 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -7.4565 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -5.8141 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -5.6852 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -4.4531 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -3.9850 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -2.3679 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 1.9770 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 1.2256 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -3.4707 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 -4.9759 7.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8959 -3.7020 7.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 1.9752 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 3.8208 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 6.1665 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 5.9330 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 7.2419 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 5.4347 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 5.7739 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 8.4059 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 8.4720 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 7.9107 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9098 5.2752 -3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 5.7629 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 6.9092 -4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 4.1899 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 3.0049 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 2.3622 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1985 3.8400 -2.4422 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 1 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
3 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 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 2 0 0 0 0
22 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
21 39 1 0 0 0 0
39 40 1 0 0 0 0
40 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
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
39 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
16 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
76 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
70 86 1 0 0 0 0
86 87 1 0 0 0 0
87 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
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
92 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
86 3 1 0 0 0 0
98 88 1 0 0 0 0
15 5 1 0 0 0 0
52 17 1 0 0 0 0
66 56 1 0 0 0 0
79 69 1 0 0 0 0
38 20 1 0 0 0 0
51 41 1 0 0 0 0
79 72 1 0 0 0 0
38 25 1 0 0 0 0
84 75 1 0 0 0 0
35 28 2 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 0 0 0 0
2103 1 0 0 0 0
5104 1 1 0 0 0
6105 1 0 0 0 0
6106 1 0 0 0 0
7107 1 6 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 1 0 0 0
12112 1 0 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 6 0 0 0
14116 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
16119 1 6 0 0 0
17120 1 6 0 0 0
27121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 0 0 0 0
37124 1 0 0 0 0
39125 1 6 0 0 0
41126 1 6 0 0 0
42127 1 0 0 0 0
42128 1 0 0 0 0
43129 1 6 0 0 0
44130 1 0 0 0 0
45131 1 6 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
47134 1 0 0 0 0
48135 1 0 0 0 0
48136 1 0 0 0 0
48137 1 0 0 0 0
49138 1 6 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
54144 1 0 0 0 0
54145 1 0 0 0 0
54146 1 0 0 0 0
56147 1 6 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
58150 1 1 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
61154 1 6 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
64158 1 6 0 0 0
65159 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
68162 1 0 0 0 0
71163 1 0 0 0 0
74164 1 0 0 0 0
78165 1 0 0 0 0
82166 1 0 0 0 0
83167 1 0 0 0 0
86168 1 6 0 0 0
88169 1 6 0 0 0
89170 1 0 0 0 0
89171 1 0 0 0 0
90172 1 6 0 0 0
91173 1 0 0 0 0
92174 1 6 0 0 0
94175 1 0 0 0 0
94176 1 0 0 0 0
94177 1 0 0 0 0
95178 1 0 0 0 0
95179 1 0 0 0 0
95180 1 0 0 0 0
96181 1 6 0 0 0
97182 1 0 0 0 0
97183 1 0 0 0 0
97184 1 0 0 0 0
M CHG 2 23 1 24 -1
M END
> <DATABASE_ID>
NP0011076
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C([H])=C3C(C2=C(O[H])C2=C1C(=O)C([H])=C([H])C2=O)=C(O[H])[C@]([H])([C@@]1([H])C(=O)C2=C(C(=[N+]=[N-])C4=C(O[H])C5=C(C(=O)C([H])=C([H])C5=O)C(O[H])=C24)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]1(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@](O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])(C([H])([H])C([H])([H])[H])[C@]3([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H86N4O24/c1-15-69(97-42-24-38(87-11)65(89-13)28(5)93-42)54(63(85)45-31(67(69)95-40-22-36(79)57(73(7)8)26(3)91-40)21-30-44(45)60(82)47-33(76)18-17-32(75)46(47)59(30)81)55-64(86)51-50-52(62(84)49-35(78)20-19-34(77)48(49)61(50)83)56(72-71)53(51)68(96-41-23-37(80)58(74(9)10)27(4)92-41)70(55,16-2)98-43-25-39(88-12)66(90-14)29(6)94-43/h17-21,26-29,36-43,54-55,57-58,65-68,79-85H,15-16,22-25H2,1-14H3/t26-,27-,28-,29-,36-,37-,38-,39-,40+,41+,42-,43-,54-,55-,57-,58-,65-,66-,67+,68+,69-,70-/m0/s1
> <INCHI_KEY>
UUFARPZDPLRTPW-YHYZUSIDSA-N
> <FORMULA>
C70H86N4O24
> <MOLECULAR_WEIGHT>
1367.462
> <EXACT_MASS>
1366.563199665
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
143.40124897680096
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3R)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-6,9-dioxo-1H,2H,3H,6H,9H-cyclohexa[b]fluoren-3-yl]-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-11-(-lambda4,-lambda2-diazynylidene)-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluorene-4,6,9-trione
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
3.13049793786836
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
7.190203070965827
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.175238216421812
> <JCHEM_PKA_STRONGEST_BASIC>
8.431983230578071
> <JCHEM_POLAR_SURFACE_AREA>
361.27
> <JCHEM_REFRACTIVITY>
349.36909999999983
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.86e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-6,9-dioxo-1H,3H-cyclohexa[b]fluoren-3-yl]-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-11-(-lambda4,-lambda2-diazynylidene)-1H,3H-cyclohexa[b]fluorene-4,6,9-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011076 (Lomaiviticin E)
RDKit 3D
184195 0 0 0 0 0 0 0 0999 V2000
-0.8182 4.4847 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 3.1173 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 2.0181 1.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8614 1.8856 2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 2.4970 3.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7017 1.5485 4.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 1.4243 4.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0369 0.3232 5.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -0.6373 4.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 2.7451 5.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5782 3.0789 5.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4097 2.5496 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 3.7927 4.9464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8022 4.0761 5.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 3.4602 3.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3058 0.6717 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2162 0.3975 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1683 0.4020 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 0.5267 1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.2524 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -0.1432 -2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 -0.1271 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.4475 -3.8352 N 0 0 0 0 0 4 0 0 0 0 0 0
3.8650 -1.3906 -4.6577 N 0 0 0 0 0 2 0 0 0 0 0 0
4.2787 0.2727 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 0.4548 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 0.2597 -3.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3898 0.8879 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7564 1.1051 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 0.8887 -1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 1.5585 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8525 1.8137 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 1.5769 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 1.8192 2.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 1.1231 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 0.9277 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 1.1508 1.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 0.4943 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 -0.3988 -2.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4236 -1.2686 -3.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0525 -1.1628 -4.7345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2858 -1.5761 -5.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 -1.8775 -6.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4169 -2.4285 -7.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -2.7699 -7.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5283 -2.2933 -8.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -2.1675 -9.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -2.8649 -8.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -2.9853 -6.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1206 -3.8775 -5.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 -1.7675 -5.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -0.7763 -1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4834 -1.2465 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -1.7677 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -1.8021 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 -2.7850 -0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8885 -3.1755 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -4.5698 0.8404 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1412 -4.8618 2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -5.0985 3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -5.5915 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3236 -6.8158 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -7.7610 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 -4.9918 -1.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3625 -4.7116 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 -4.0197 -1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -0.3250 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -1.4151 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 -0.0181 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 1.1963 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6104 1.2206 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 -0.0004 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 -0.4387 4.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6926 0.3379 4.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -1.6131 5.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 -2.3558 4.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -1.9504 3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 -2.6554 3.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4952 -0.7377 3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0556 -3.6018 5.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -4.3583 5.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -4.0349 6.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1704 -3.3511 6.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 -2.0684 6.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4253 -1.4445 6.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 2.2219 1.1062 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4445 3.4028 1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8700 4.1760 0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9738 5.6051 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3481 6.1504 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3418 5.6449 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 5.6777 -1.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9973 6.5006 -2.2750 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 7.8698 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 6.0467 -3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 4.2043 -1.3917 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2371 3.3469 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 3.7163 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 5.2199 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 4.9321 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4800 4.6604 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 3.1010 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 2.8544 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 3.1351 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 0.4726 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6806 5.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 1.2496 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 -0.9355 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -0.1482 4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 -1.4912 5.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 2.4984 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 3.1189 7.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 1.5024 6.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 2.7389 5.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 4.7734 4.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8137 3.9523 5.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 3.5880 6.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 5.1868 6.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 0.6097 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 1.3051 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9710 -0.0511 -3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5197 1.7429 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3788 2.1839 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 1.4005 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.6825 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 -0.0646 -5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -2.4041 -4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 -0.7312 -5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -0.9055 -7.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 -3.4289 -7.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -3.7842 -7.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -1.1027 -9.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -2.3293 -10.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 -2.9075 -9.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 -2.2521 -8.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 -3.8643 -8.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -2.8373 -9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -3.4579 -6.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8041 -4.7901 -4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -4.3448 -5.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 -3.4786 -4.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -0.5018 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -2.1501 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 -2.5028 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3739 -1.1340 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -2.4727 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -2.7914 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -2.5096 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -3.1127 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -4.5764 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -5.9140 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -5.5834 3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -4.2077 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 -5.6710 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -7.7981 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -8.7583 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -7.4565 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -5.8141 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -5.6852 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -4.4531 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -3.9850 -3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -2.3679 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 1.9770 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 1.2256 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 -3.4707 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 -4.9759 7.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8959 -3.7020 7.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 1.9752 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 3.8208 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 6.1665 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 5.9330 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 7.2419 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1228 5.4347 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 5.7739 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 8.4059 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 8.4720 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 7.9107 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9098 5.2752 -3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 5.7629 -4.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 6.9092 -4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 4.1899 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 3.0049 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4423 2.3622 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1985 3.8400 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
3 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 2 0
22 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 2 0
21 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
49 50 1 0
49 51 1 0
39 52 1 0
52 53 1 0
53 54 1 0
52 55 1 1
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 1 0
64 66 1 0
16 67 1 0
67 68 1 0
67 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 2 0
73 74 1 0
73 75 1 0
75 76 2 0
76 77 1 0
77 78 1 0
77 79 2 0
76 80 1 0
80 81 2 0
80 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
70 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
93 94 1 0
93 95 1 0
92 96 1 0
96 97 1 0
96 98 1 0
86 3 1 0
98 88 1 0
15 5 1 0
52 17 1 0
66 56 1 0
79 69 1 0
38 20 1 0
51 41 1 0
79 72 1 0
38 25 1 0
84 75 1 0
35 28 2 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
2103 1 0
5104 1 1
6105 1 0
6106 1 0
7107 1 6
9108 1 0
9109 1 0
9110 1 0
10111 1 1
12112 1 0
12113 1 0
12114 1 0
13115 1 6
14116 1 0
14117 1 0
14118 1 0
16119 1 6
17120 1 6
27121 1 0
31122 1 0
32123 1 0
37124 1 0
39125 1 6
41126 1 6
42127 1 0
42128 1 0
43129 1 6
44130 1 0
45131 1 6
47132 1 0
47133 1 0
47134 1 0
48135 1 0
48136 1 0
48137 1 0
49138 1 6
50139 1 0
50140 1 0
50141 1 0
53142 1 0
53143 1 0
54144 1 0
54145 1 0
54146 1 0
56147 1 6
57148 1 0
57149 1 0
58150 1 1
60151 1 0
60152 1 0
60153 1 0
61154 1 6
63155 1 0
63156 1 0
63157 1 0
64158 1 6
65159 1 0
65160 1 0
65161 1 0
68162 1 0
71163 1 0
74164 1 0
78165 1 0
82166 1 0
83167 1 0
86168 1 6
88169 1 6
89170 1 0
89171 1 0
90172 1 6
91173 1 0
92174 1 6
94175 1 0
94176 1 0
94177 1 0
95178 1 0
95179 1 0
95180 1 0
96181 1 6
97182 1 0
97183 1 0
97184 1 0
M CHG 2 23 1 24 -1
M END
PDB for NP0011076 (Lomaiviticin E)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 -0.818 4.485 0.961 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.733 3.117 0.428 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.379 2.018 1.172 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.861 1.886 2.369 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.998 2.497 3.520 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.702 1.549 4.642 0.00 0.00 C+0 HETATM 7 C UNK 0 0.811 1.424 4.869 0.00 0.00 C+0 HETATM 8 O UNK 0 1.037 0.323 5.691 0.00 0.00 O+0 HETATM 9 C UNK 0 1.751 -0.637 4.938 0.00 0.00 C+0 HETATM 10 C UNK 0 1.236 2.745 5.537 0.00 0.00 C+0 HETATM 11 O UNK 0 2.578 3.079 5.110 0.00 0.00 O+0 HETATM 12 C UNK 0 3.410 2.550 6.190 0.00 0.00 C+0 HETATM 13 C UNK 0 0.334 3.793 4.946 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.802 4.076 5.829 0.00 0.00 C+0 HETATM 15 O UNK 0 0.090 3.460 3.610 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.306 0.672 0.479 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.216 0.398 -0.406 0.00 0.00 C+0 HETATM 18 C UNK 0 1.168 0.402 0.189 0.00 0.00 C+0 HETATM 19 O UNK 0 1.387 0.527 1.410 0.00 0.00 O+0 HETATM 20 C UNK 0 2.269 0.252 -0.743 0.00 0.00 C+0 HETATM 21 C UNK 0 2.062 -0.143 -2.089 0.00 0.00 C+0 HETATM 22 C UNK 0 3.318 -0.127 -2.654 0.00 0.00 C+0 HETATM 23 N UNK 0 3.590 -0.448 -3.835 0.00 0.00 N+1 HETATM 24 N UNK 0 3.865 -1.391 -4.658 0.00 0.00 N-1 HETATM 25 C UNK 0 4.279 0.273 -1.720 0.00 0.00 C+0 HETATM 26 C UNK 0 5.619 0.455 -1.866 0.00 0.00 C+0 HETATM 27 O UNK 0 6.364 0.260 -3.008 0.00 0.00 O+0 HETATM 28 C UNK 0 6.390 0.888 -0.774 0.00 0.00 C+0 HETATM 29 C UNK 0 7.756 1.105 -0.870 0.00 0.00 C+0 HETATM 30 O UNK 0 8.381 0.889 -1.941 0.00 0.00 O+0 HETATM 31 C UNK 0 8.427 1.559 0.226 0.00 0.00 C+0 HETATM 32 C UNK 0 7.853 1.814 1.429 0.00 0.00 C+0 HETATM 33 C UNK 0 6.429 1.577 1.507 0.00 0.00 C+0 HETATM 34 O UNK 0 5.914 1.819 2.605 0.00 0.00 O+0 HETATM 35 C UNK 0 5.743 1.123 0.424 0.00 0.00 C+0 HETATM 36 C UNK 0 4.358 0.928 0.542 0.00 0.00 C+0 HETATM 37 O UNK 0 3.756 1.151 1.705 0.00 0.00 O+0 HETATM 38 C UNK 0 3.601 0.494 -0.559 0.00 0.00 C+0 HETATM 39 C UNK 0 0.660 -0.399 -2.549 0.00 0.00 C+0 HETATM 40 O UNK 0 0.424 -1.269 -3.488 0.00 0.00 O+0 HETATM 41 C UNK 0 0.053 -1.163 -4.734 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.286 -1.576 -5.276 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.244 -1.878 -6.740 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.417 -2.429 -7.228 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.107 -2.770 -7.213 0.00 0.00 C+0 HETATM 46 N UNK 0 0.528 -2.293 -8.366 0.00 0.00 N+0 HETATM 47 C UNK 0 -0.228 -2.167 -9.569 0.00 0.00 C+0 HETATM 48 C UNK 0 1.803 -2.865 -8.647 0.00 0.00 C+0 HETATM 49 C UNK 0 0.793 -2.985 -6.024 0.00 0.00 C+0 HETATM 50 C UNK 0 0.121 -3.878 -5.019 0.00 0.00 C+0 HETATM 51 O UNK 0 1.050 -1.768 -5.506 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.177 -0.776 -1.328 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.483 -1.246 -1.908 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.554 -1.768 -1.045 0.00 0.00 C+0 HETATM 55 O UNK 0 0.316 -1.802 -0.597 0.00 0.00 O+0 HETATM 56 C UNK 0 1.113 -2.785 -0.894 0.00 0.00 C+0 HETATM 57 C UNK 0 1.889 -3.176 0.354 0.00 0.00 C+0 HETATM 58 C UNK 0 1.521 -4.570 0.840 0.00 0.00 C+0 HETATM 59 O UNK 0 2.141 -4.862 2.008 0.00 0.00 O+0 HETATM 60 C UNK 0 1.244 -5.098 3.059 0.00 0.00 C+0 HETATM 61 C UNK 0 1.868 -5.591 -0.239 0.00 0.00 C+0 HETATM 62 O UNK 0 1.324 -6.816 0.012 0.00 0.00 O+0 HETATM 63 C UNK 0 2.355 -7.761 0.142 0.00 0.00 C+0 HETATM 64 C UNK 0 1.237 -4.992 -1.510 0.00 0.00 C+0 HETATM 65 C UNK 0 2.362 -4.712 -2.422 0.00 0.00 C+0 HETATM 66 O UNK 0 0.381 -4.020 -1.158 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.641 -0.325 1.580 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.904 -1.415 1.834 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.715 -0.018 2.275 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.495 1.196 1.987 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.610 1.221 2.719 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.640 -0.000 3.562 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.558 -0.439 4.463 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.693 0.338 4.693 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.349 -1.613 5.115 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.216 -2.356 4.869 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.271 -1.950 3.964 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.130 -2.655 3.682 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.495 -0.738 3.292 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.056 -3.602 5.585 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.087 -4.358 5.435 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.095 -4.035 6.541 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.170 -3.351 6.785 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.379 -2.068 6.077 0.00 0.00 C+0 HETATM 85 O UNK 0 -7.425 -1.444 6.332 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.928 2.222 1.106 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.445 3.403 1.383 0.00 0.00 O+0 HETATM 88 C UNK 0 -3.870 4.176 0.295 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.974 5.605 0.496 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.348 6.150 0.111 0.00 0.00 C+0 HETATM 91 O UNK 0 -6.342 5.645 0.924 0.00 0.00 O+0 HETATM 92 C UNK 0 -5.671 5.678 -1.329 0.00 0.00 C+0 HETATM 93 N UNK 0 -4.997 6.501 -2.275 0.00 0.00 N+0 HETATM 94 C UNK 0 -5.462 7.870 -2.204 0.00 0.00 C+0 HETATM 95 C UNK 0 -5.162 6.047 -3.629 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.323 4.204 -1.392 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.237 3.347 -2.183 0.00 0.00 C+0 HETATM 98 O UNK 0 -5.213 3.716 -0.050 0.00 0.00 O+0 HETATM 99 H UNK 0 -1.133 5.220 0.144 0.00 0.00 H+0 HETATM 100 H UNK 0 0.190 4.932 1.262 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.480 4.660 1.793 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.111 3.101 -0.610 0.00 0.00 H+0 HETATM 103 H UNK 0 0.385 2.854 0.418 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.851 3.135 3.710 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.956 0.473 4.338 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.257 1.681 5.564 0.00 0.00 H+0 HETATM 107 H UNK 0 1.243 1.250 3.904 0.00 0.00 H+0 HETATM 108 H UNK 0 1.126 -0.936 4.081 0.00 0.00 H+0 HETATM 109 H UNK 0 2.688 -0.148 4.524 0.00 0.00 H+0 HETATM 110 H UNK 0 2.097 -1.491 5.537 0.00 0.00 H+0 HETATM 111 H UNK 0 1.253 2.498 6.571 0.00 0.00 H+0 HETATM 112 H UNK 0 3.148 3.119 7.064 0.00 0.00 H+0 HETATM 113 H UNK 0 3.165 1.502 6.299 0.00 0.00 H+0 HETATM 114 H UNK 0 4.457 2.739 5.891 0.00 0.00 H+0 HETATM 115 H UNK 0 0.923 4.773 4.848 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.814 3.952 5.465 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.716 3.588 6.843 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.759 5.187 6.123 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.248 0.610 -0.195 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.171 1.305 -1.113 0.00 0.00 H+0 HETATM 121 H UNK 0 5.971 -0.051 -3.883 0.00 0.00 H+0 HETATM 122 H UNK 0 9.520 1.743 0.062 0.00 0.00 H+0 HETATM 123 H UNK 0 8.379 2.184 2.264 0.00 0.00 H+0 HETATM 124 H UNK 0 3.707 1.401 2.594 0.00 0.00 H+0 HETATM 125 H UNK 0 0.386 0.683 -2.809 0.00 0.00 H+0 HETATM 126 H UNK 0 0.099 -0.065 -5.014 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.780 -2.404 -4.772 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.037 -0.731 -5.151 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.103 -0.906 -7.309 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.258 -3.429 -7.248 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.584 -3.784 -7.430 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.579 -1.103 -9.744 0.00 0.00 H+0 HETATM 133 H UNK 0 0.480 -2.329 -10.433 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.039 -2.908 -9.708 0.00 0.00 H+0 HETATM 135 H UNK 0 2.675 -2.252 -8.262 0.00 0.00 H+0 HETATM 136 H UNK 0 1.980 -3.864 -8.232 0.00 0.00 H+0 HETATM 137 H UNK 0 2.008 -2.837 -9.779 0.00 0.00 H+0 HETATM 138 H UNK 0 1.780 -3.458 -6.308 0.00 0.00 H+0 HETATM 139 H UNK 0 0.804 -4.790 -4.900 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.800 -4.345 -5.431 0.00 0.00 H+0 HETATM 141 H UNK 0 0.068 -3.479 -4.011 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.873 -0.502 -2.617 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.169 -2.150 -2.538 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.176 -2.503 -1.739 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.374 -1.134 -0.699 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.275 -2.473 -0.262 0.00 0.00 H+0 HETATM 147 H UNK 0 1.748 -2.791 -1.781 0.00 0.00 H+0 HETATM 148 H UNK 0 1.597 -2.510 1.244 0.00 0.00 H+0 HETATM 149 H UNK 0 2.969 -3.113 0.287 0.00 0.00 H+0 HETATM 150 H UNK 0 0.410 -4.576 0.967 0.00 0.00 H+0 HETATM 151 H UNK 0 0.541 -5.914 2.776 0.00 0.00 H+0 HETATM 152 H UNK 0 1.880 -5.583 3.868 0.00 0.00 H+0 HETATM 153 H UNK 0 0.803 -4.208 3.461 0.00 0.00 H+0 HETATM 154 H UNK 0 2.965 -5.671 -0.315 0.00 0.00 H+0 HETATM 155 H UNK 0 2.976 -7.798 -0.789 0.00 0.00 H+0 HETATM 156 H UNK 0 1.931 -8.758 0.253 0.00 0.00 H+0 HETATM 157 H UNK 0 3.019 -7.457 0.965 0.00 0.00 H+0 HETATM 158 H UNK 0 0.612 -5.814 -1.993 0.00 0.00 H+0 HETATM 159 H UNK 0 2.646 -5.685 -2.932 0.00 0.00 H+0 HETATM 160 H UNK 0 3.313 -4.453 -1.864 0.00 0.00 H+0 HETATM 161 H UNK 0 2.260 -3.985 -3.207 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.947 -2.368 1.534 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.344 1.977 2.702 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.843 1.226 4.224 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.845 -3.471 4.066 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.883 -4.976 7.042 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.896 -3.702 7.497 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.131 1.975 0.052 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.341 3.821 -0.597 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.251 6.167 -0.177 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.846 5.933 1.567 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.386 7.242 0.098 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.123 5.435 0.350 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.757 5.774 -1.444 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.256 8.406 -3.180 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.985 8.472 -1.433 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.579 7.911 -2.107 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.910 5.275 -3.805 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.153 5.763 -4.072 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.481 6.909 -4.299 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.302 4.190 -1.897 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.801 3.005 -3.161 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.442 2.362 -1.655 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.199 3.840 -2.442 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 102 103 CONECT 3 2 4 16 86 CONECT 4 3 5 CONECT 5 4 6 15 104 CONECT 6 5 7 105 106 CONECT 7 6 8 10 107 CONECT 8 7 9 CONECT 9 8 108 109 110 CONECT 10 7 11 13 111 CONECT 11 10 12 CONECT 12 11 112 113 114 CONECT 13 10 14 15 115 CONECT 14 13 116 117 118 CONECT 15 13 5 CONECT 16 3 17 67 119 CONECT 17 16 18 52 120 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 38 CONECT 21 20 22 39 CONECT 22 21 23 25 CONECT 23 22 24 CONECT 24 23 CONECT 25 22 26 38 CONECT 26 25 27 28 CONECT 27 26 121 CONECT 28 26 29 35 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 122 CONECT 32 31 33 123 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 28 CONECT 36 35 37 38 CONECT 37 36 124 CONECT 38 36 20 25 CONECT 39 21 40 52 125 CONECT 40 39 41 CONECT 41 40 42 51 126 CONECT 42 41 43 127 128 CONECT 43 42 44 45 129 CONECT 44 43 130 CONECT 45 43 46 49 131 CONECT 46 45 47 48 CONECT 47 46 132 133 134 CONECT 48 46 135 136 137 CONECT 49 45 50 51 138 CONECT 50 49 139 140 141 CONECT 51 49 41 CONECT 52 39 53 55 17 CONECT 53 52 54 142 143 CONECT 54 53 144 145 146 CONECT 55 52 56 CONECT 56 55 57 66 147 CONECT 57 56 58 148 149 CONECT 58 57 59 61 150 CONECT 59 58 60 CONECT 60 59 151 152 153 CONECT 61 58 62 64 154 CONECT 62 61 63 CONECT 63 62 155 156 157 CONECT 64 61 65 66 158 CONECT 65 64 159 160 161 CONECT 66 64 56 CONECT 67 16 68 69 CONECT 68 67 162 CONECT 69 67 70 79 CONECT 70 69 71 86 CONECT 71 70 72 163 CONECT 72 71 73 79 CONECT 73 72 74 75 CONECT 74 73 164 CONECT 75 73 76 84 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 77 165 CONECT 79 77 69 72 CONECT 80 76 81 82 CONECT 81 80 CONECT 82 80 83 166 CONECT 83 82 84 167 CONECT 84 83 85 75 CONECT 85 84 CONECT 86 70 87 3 168 CONECT 87 86 88 CONECT 88 87 89 98 169 CONECT 89 88 90 170 171 CONECT 90 89 91 92 172 CONECT 91 90 173 CONECT 92 90 93 96 174 CONECT 93 92 94 95 CONECT 94 93 175 176 177 CONECT 95 93 178 179 180 CONECT 96 92 97 98 181 CONECT 97 96 182 183 184 CONECT 98 96 88 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 2 CONECT 104 5 CONECT 105 6 CONECT 106 6 CONECT 107 7 CONECT 108 9 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 12 CONECT 113 12 CONECT 114 12 CONECT 115 13 CONECT 116 14 CONECT 117 14 CONECT 118 14 CONECT 119 16 CONECT 120 17 CONECT 121 27 CONECT 122 31 CONECT 123 32 CONECT 124 37 CONECT 125 39 CONECT 126 41 CONECT 127 42 CONECT 128 42 CONECT 129 43 CONECT 130 44 CONECT 131 45 CONECT 132 47 CONECT 133 47 CONECT 134 47 CONECT 135 48 CONECT 136 48 CONECT 137 48 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 53 CONECT 143 53 CONECT 144 54 CONECT 145 54 CONECT 146 54 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 58 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 61 CONECT 155 63 CONECT 156 63 CONECT 157 63 CONECT 158 64 CONECT 159 65 CONECT 160 65 CONECT 161 65 CONECT 162 68 CONECT 163 71 CONECT 164 74 CONECT 165 78 CONECT 166 82 CONECT 167 83 CONECT 168 86 CONECT 169 88 CONECT 170 89 CONECT 171 89 CONECT 172 90 CONECT 173 91 CONECT 174 92 CONECT 175 94 CONECT 176 94 CONECT 177 94 CONECT 178 95 CONECT 179 95 CONECT 180 95 CONECT 181 96 CONECT 182 97 CONECT 183 97 CONECT 184 97 MASTER 0 0 0 0 0 0 0 0 184 0 390 0 END SMILES for NP0011076 (Lomaiviticin E)[H]OC1=C2C([H])=C3C(C2=C(O[H])C2=C1C(=O)C([H])=C([H])C2=O)=C(O[H])[C@]([H])([C@@]1([H])C(=O)C2=C(C(=[N+]=[N-])C4=C(O[H])C5=C(C(=O)C([H])=C([H])C5=O)C(O[H])=C24)[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]1(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@](O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])(C([H])([H])C([H])([H])[H])[C@]3([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H] INCHI for NP0011076 (Lomaiviticin E)InChI=1S/C70H86N4O24/c1-15-69(97-42-24-38(87-11)65(89-13)28(5)93-42)54(63(85)45-31(67(69)95-40-22-36(79)57(73(7)8)26(3)91-40)21-30-44(45)60(82)47-33(76)18-17-32(75)46(47)59(30)81)55-64(86)51-50-52(62(84)49-35(78)20-19-34(77)48(49)61(50)83)56(72-71)53(51)68(96-41-23-37(80)58(74(9)10)27(4)92-41)70(55,16-2)98-43-25-39(88-12)66(90-14)29(6)94-43/h17-21,26-29,36-43,54-55,57-58,65-68,79-85H,15-16,22-25H2,1-14H3/t26-,27-,28-,29-,36-,37-,38-,39-,40+,41+,42-,43-,54-,55-,57-,58-,65-,66-,67+,68+,69-,70-/m0/s1 3D Structure for NP0011076 (Lomaiviticin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H86N4O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1367.4620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1366.56320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3R)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-6,9-dioxo-1H,2H,3H,6H,9H-cyclohexa[b]fluoren-3-yl]-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-11-(-lambda4,-lambda2-diazynylidene)-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluorene-4,6,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3R)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S,3S)-2-{[(2S,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-4,5,10-trihydroxy-6,9-dioxo-1H,3H-cyclohexa[b]fluoren-3-yl]-1-{[(2R,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-11-(-lambda4,-lambda2-diazynylidene)-1H,3H-cyclohexa[b]fluorene-4,6,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@]1(O[C@H]2C[C@H](OC)[C@@H](OC)[C@H](C)O2)[C@H](O[C@@H]2C[C@H](O)[C@H]([C@H](C)O2)N(C)C)C2=CC3=C(C2=C(O)[C@@H]1[C@H]1C(=O)C2=C([C@@H](O[C@@H]4C[C@H](O)[C@H]([C@H](C)O4)N(C)C)[C@@]1(CC)O[C@H]1C[C@H](OC)[C@@H](OC)[C@H](C)O1)C(=[N+]=[N-])C1=C2C(O)=C2C(=O)C=CC(=O)C2=C1O)C(O)=C1C(=O)C=CC(=O)C1=C3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H86N4O24/c1-15-69(97-42-24-38(87-11)65(89-13)28(5)93-42)54(63(85)45-31(67(69)95-40-22-36(79)57(73(7)8)26(3)91-40)21-30-44(45)60(82)47-33(76)18-17-32(75)46(47)59(30)81)55-64(86)51-50-52(62(84)49-35(78)20-19-34(77)48(49)61(50)83)56(72-71)53(51)68(96-41-23-37(80)58(74(9)10)27(4)92-41)70(55,16-2)98-43-25-39(88-12)66(90-14)29(6)94-43/h17-21,26-29,36-43,54-55,57-58,65-68,79-85H,15-16,22-25H2,1-14H3/t26-,27-,28-,29-,36-,37-,38-,39-,40+,41+,42-,43-,54-,55-,57-,58-,65-,66-,67+,68+,69-,70-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UUFARPZDPLRTPW-YHYZUSIDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Aminoglycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439702 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 136230223 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
