Showing NP-Card for Mohangamide A (NP0013765)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:03:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013765 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mohangamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mohangamide A is found in Streptomyces sp. Mohangamide A was first documented in 2015 (PMID: 25622093). Based on a literature review very few articles have been published on N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-5,8,11,14,17,27,30,33,36,39-decahydroxy-43-({1-hydroxy-3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-1,2,3,4-tetrahydropyridin-4-ylidene]propylidene}amino)-6,28-bis[(C-hydroxycarbonimidoyl)methyl]-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,20,24,42-tetraoxo-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetraconta-4,7,10,13,16,26,29,32,35,38-decaen-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013765 (Mohangamide A)
Mrv1652307042106583D
289295 0 0 0 0 999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8406 -2.5818 -1.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7211 -2.2589 -0.5977 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5111 -1.7550 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2773 -2.2081 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9452 -3.4819 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 -4.4515 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7016 -5.5460 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -5.6745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -4.7123 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7327 -3.5618 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5874 -2.6920 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1472 -1.9448 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -1.1060 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -0.4194 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 -0.9838 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.1167 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2948 0.9009 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 0.8869 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.8781 1.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3202 2.0793 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 2.6874 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6918 2.7935 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0630 3.5303 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 4.8114 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1007 5.4943 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8892 4.8604 -4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2931 5.5054 -5.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2611 3.5591 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8714 2.8843 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 3.3756 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 3.3235 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 4.0461 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 5.2179 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6616 5.2212 1.5490 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9741 6.3181 2.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0305 6.4834 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4029 7.6077 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 6.3884 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5844 6.3783 -1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 7.4769 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 7.6361 0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4390 8.2399 1.8187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0059 9.5884 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 9.7240 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 10.9350 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 12.0916 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 11.9937 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 10.7689 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 6.5171 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 5.3809 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 6.5183 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 7.3509 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8861 8.8165 -0.8573 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4755 9.5409 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 9.0400 -2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 6.9915 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 6.4943 -2.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 7.1169 -1.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 6.5680 -0.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0336 7.4016 -0.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8093 8.8336 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 9.8060 -1.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 9.1516 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 5.1377 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 4.7664 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 4.1469 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 4.0819 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0288 3.9653 -0.9823 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9205 5.0478 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 2.9245 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 3.1777 2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 1.7421 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 0.6353 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3860 0.7662 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -0.1064 0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2371 0.7228 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1957 0.9852 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0834 0.4833 -1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3838 1.8824 -0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0344 2.1827 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2376 1.9883 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5278 2.4445 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5986 1.9992 -4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4548 1.0867 -3.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.9933 0.3830 -2.4326 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3417 1.3870 -1.4230 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0906 0.6287 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6141 0.9540 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4943 2.0765 1.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8355 2.9985 2.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7188 4.1599 2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 -1.0861 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -1.2245 1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0750 -1.9223 1.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 -1.9066 3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8372 -2.7662 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1611 -2.6543 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1541 -3.3829 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4067 -3.2307 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3603 -3.9683 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1016 -4.9012 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0768 -5.6732 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8748 -5.0845 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9278 -4.3494 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2866 -3.7481 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8196 -3.8854 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 -4.5925 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 -5.2653 1.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1374 -6.0180 1.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7338 -7.1157 1.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9065 -7.6930 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2621 -6.9245 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 -6.0316 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -5.6081 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 -7.1945 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -7.3750 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1613 -8.7902 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4064 -9.5575 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -10.3087 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -11.0344 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7088 -11.0531 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6363 -10.3160 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5018 -9.5873 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -6.6360 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -6.5737 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -6.0485 -0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -6.5399 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5404 -8.0098 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4407 -8.6852 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -8.6286 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -5.9458 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -6.3247 -1.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -5.1086 -0.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -5.2872 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1330 -6.6181 0.9073 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3550 -7.0567 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -8.3801 2.5555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 -6.3651 2.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 -4.7610 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -4.8262 -1.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -4.1853 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 -4.2088 1.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8544 -5.1253 1.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7743 -4.5890 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 -2.8853 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -2.9959 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -1.7577 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 -0.7193 0.4697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0042 -0.9056 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9663 -0.7126 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8251 -1.7327 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3779 -0.8320 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7018 -2.9109 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6012 -3.3861 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6904 -2.9343 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1932 -1.3074 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6118 -0.7759 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5246 -1.5944 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 -4.4354 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4915 -6.3053 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3894 -6.5664 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6275 -4.7993 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9592 -2.6507 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6388 -1.9696 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3226 -1.5701 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9661 0.4456 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7924 3.0512 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 1.9297 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0895 1.2494 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5234 2.2569 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 5.4032 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 6.5214 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0301 6.4484 -5.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8913 3.0047 -4.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1523 1.8701 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 3.7027 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 4.9995 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6050 4.2930 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5226 4.9938 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9519 5.9624 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9684 6.5027 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 5.7621 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 7.4975 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3217 8.4751 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8380 7.8683 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5163 7.5770 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 8.4416 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 8.5209 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 7.6071 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 8.2420 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 8.8519 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 11.0150 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 13.0383 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 12.9162 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 10.7584 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 5.7868 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 7.2717 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 9.2705 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 9.5790 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 9.1749 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 10.6271 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 9.9341 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 7.6905 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 6.7607 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 7.3222 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 7.0836 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 10.7235 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 9.6133 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 3.3038 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 5.0362 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0536 4.0938 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 3.0074 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 5.6274 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -0.1330 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 1.6452 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 -0.1318 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 0.7354 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -0.6960 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4016 1.1983 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9864 2.8765 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9820 1.5071 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3326 2.6809 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8977 3.1324 -4.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8163 2.3233 -5.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4093 0.9309 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1598 -0.2816 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7535 -0.2080 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 2.2229 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4533 -0.2566 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3498 0.2882 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3759 1.6426 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8044 2.7303 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8781 3.3888 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6221 2.4121 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8529 4.2631 3.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7538 4.0243 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3512 5.1190 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4210 -1.3415 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7138 -1.3572 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5718 -2.8802 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6001 -1.9644 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8921 -2.4900 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5483 -3.8356 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0511 -5.3616 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4582 -5.8145 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7546 -4.4885 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 -4.6778 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 -4.4035 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9416 -5.2600 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8223 -6.3952 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0209 -7.9956 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2242 -8.6219 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4350 -8.0458 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7010 -6.9641 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0061 -6.1362 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 -7.8745 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4965 -6.9335 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -8.0564 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -6.9339 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 -8.7022 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 -9.3673 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 -10.3354 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -11.6247 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -11.6402 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5016 -10.3396 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -9.0160 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 -4.9577 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -6.2130 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -8.2738 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -8.1711 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -8.8431 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -9.7115 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -9.4306 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -4.0381 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -4.5581 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -7.3835 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -6.7882 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -9.2290 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -8.5400 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 -3.6781 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -4.6954 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2399 -5.1431 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 -6.1135 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4221 -5.3016 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 0.1444 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 0.0461 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -1.2747 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 -1.6179 -0.8242 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
22 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 2 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 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
42 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 2 0 0 0 0
60 65 1 0 0 0 0
65 66 2 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 1 0 0 0 0
68 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
76 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
97106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
109114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
117125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
129131 1 0 0 0 0
128132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
137139 2 0 0 0 0
135140 1 0 0 0 0
140141 2 0 0 0 0
140142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
143146 1 0 0 0 0
146147 2 0 0 0 0
146148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
11 6 1 0 0 0 0
149 17 1 0 0 0 0
30 24 1 0 0 0 0
49 44 1 0 0 0 0
87 82 1 0 0 0 0
105 99 1 0 0 0 0
124119 1 0 0 0 0
1151 1 0 0 0 0
1152 1 0 0 0 0
1153 1 0 0 0 0
2154 1 0 0 0 0
2155 1 0 0 0 0
3156 1 0 0 0 0
3157 1 0 0 0 0
4158 1 0 0 0 0
5159 1 0 0 0 0
7160 1 0 0 0 0
8161 1 0 0 0 0
9162 1 0 0 0 0
10163 1 0 0 0 0
12164 1 0 0 0 0
13165 1 0 0 0 0
16166 1 0 0 0 0
17167 1 6 0 0 0
21168 1 0 0 0 0
21169 1 0 0 0 0
21170 1 0 0 0 0
23171 1 0 0 0 0
25172 1 0 0 0 0
26173 1 0 0 0 0
28174 1 0 0 0 0
29175 1 0 0 0 0
30176 1 0 0 0 0
33177 1 0 0 0 0
34178 1 1 0 0 0
35179 1 0 0 0 0
35180 1 0 0 0 0
36181 1 1 0 0 0
37182 1 0 0 0 0
37183 1 0 0 0 0
37184 1 0 0 0 0
38185 1 0 0 0 0
38186 1 0 0 0 0
38187 1 0 0 0 0
41188 1 0 0 0 0
42189 1 6 0 0 0
43190 1 0 0 0 0
43191 1 0 0 0 0
45192 1 0 0 0 0
46193 1 0 0 0 0
47194 1 0 0 0 0
48195 1 0 0 0 0
49196 1 0 0 0 0
52197 1 0 0 0 0
53198 1 1 0 0 0
54199 1 1 0 0 0
55200 1 0 0 0 0
55201 1 0 0 0 0
55202 1 0 0 0 0
56203 1 0 0 0 0
59204 1 0 0 0 0
60205 1 1 0 0 0
61206 1 0 0 0 0
61207 1 0 0 0 0
63208 1 0 0 0 0
63209 1 0 0 0 0
67210 1 0 0 0 0
68211 1 1 0 0 0
69212 1 0 0 0 0
69213 1 0 0 0 0
70214 1 0 0 0 0
74215 1 1 0 0 0
75216 1 0 0 0 0
75217 1 0 0 0 0
75218 1 0 0 0 0
76219 1 6 0 0 0
77220 1 0 0 0 0
80221 1 0 0 0 0
80222 1 0 0 0 0
81223 1 0 0 0 0
83224 1 0 0 0 0
84225 1 0 0 0 0
85226 1 0 0 0 0
86227 1 0 0 0 0
86228 1 0 0 0 0
87229 1 1 0 0 0
88230 1 0 0 0 0
89231 1 0 0 0 0
90232 1 0 0 0 0
90233 1 0 0 0 0
91234 1 0 0 0 0
91235 1 0 0 0 0
92236 1 0 0 0 0
92237 1 0 0 0 0
92238 1 0 0 0 0
96239 1 0 0 0 0
96240 1 0 0 0 0
96241 1 0 0 0 0
98242 1 0 0 0 0
100243 1 0 0 0 0
101244 1 0 0 0 0
103245 1 0 0 0 0
104246 1 0 0 0 0
105247 1 0 0 0 0
108248 1 0 0 0 0
109249 1 1 0 0 0
110250 1 0 0 0 0
110251 1 0 0 0 0
111252 1 6 0 0 0
112253 1 0 0 0 0
112254 1 0 0 0 0
112255 1 0 0 0 0
113256 1 0 0 0 0
113257 1 0 0 0 0
113258 1 0 0 0 0
116259 1 0 0 0 0
117260 1 6 0 0 0
118261 1 0 0 0 0
118262 1 0 0 0 0
120263 1 0 0 0 0
121264 1 0 0 0 0
122265 1 0 0 0 0
123266 1 0 0 0 0
124267 1 0 0 0 0
127268 1 0 0 0 0
128269 1 1 0 0 0
129270 1 1 0 0 0
130271 1 0 0 0 0
130272 1 0 0 0 0
130273 1 0 0 0 0
131274 1 0 0 0 0
134275 1 0 0 0 0
135276 1 1 0 0 0
136277 1 0 0 0 0
136278 1 0 0 0 0
138279 1 0 0 0 0
138280 1 0 0 0 0
142281 1 0 0 0 0
143282 1 1 0 0 0
144283 1 0 0 0 0
144284 1 0 0 0 0
145285 1 0 0 0 0
149286 1 1 0 0 0
150287 1 0 0 0 0
150288 1 0 0 0 0
150289 1 0 0 0 0
M END
3D MOL for NP0013765 (Mohangamide A)
RDKit 3D
289295 0 0 0 0 0 0 0 0999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8406 -2.5818 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7211 -2.2589 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5111 -1.7550 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2773 -2.2081 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9452 -3.4819 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 -4.4515 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7016 -5.5460 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -5.6745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -4.7123 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7327 -3.5618 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5874 -2.6920 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1472 -1.9448 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -1.1060 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -0.4194 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 -0.9838 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.1167 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2948 0.9009 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 0.8869 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.8781 1.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3202 2.0793 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 2.6874 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6918 2.7935 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0630 3.5303 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 4.8114 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1007 5.4943 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8892 4.8604 -4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2931 5.5054 -5.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2611 3.5591 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8714 2.8843 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 3.3756 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 3.3235 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 4.0461 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 5.2179 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6616 5.2212 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9741 6.3181 2.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0305 6.4834 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4029 7.6077 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 6.3884 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5844 6.3783 -1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 7.4769 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 7.6361 0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4390 8.2399 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 9.5884 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 9.7240 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 10.9350 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 12.0916 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 11.9937 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 10.7689 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 6.5171 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 5.3809 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 6.5183 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 7.3509 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8861 8.8165 -0.8573 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4755 9.5409 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 9.0400 -2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 6.9915 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 6.4943 -2.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 7.1169 -1.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 6.5680 -0.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0336 7.4016 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 8.8336 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 9.8060 -1.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 9.1516 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 5.1377 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 4.7664 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 4.1469 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 4.0819 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0288 3.9653 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9205 5.0478 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 2.9245 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 3.1777 2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 1.7421 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 0.6353 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3860 0.7662 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -0.1064 0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2371 0.7228 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1957 0.9852 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0834 0.4833 -1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3838 1.8824 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0344 2.1827 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2376 1.9883 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5278 2.4445 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5986 1.9992 -4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4548 1.0867 -3.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.9933 0.3830 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3417 1.3870 -1.4230 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0906 0.6287 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6141 0.9540 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4943 2.0765 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8355 2.9985 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7188 4.1599 2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 -1.0861 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -1.2245 1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0750 -1.9223 1.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 -1.9066 3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8372 -2.7662 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1611 -2.6543 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1541 -3.3829 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4067 -3.2307 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3603 -3.9683 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1016 -4.9012 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0768 -5.6732 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8748 -5.0845 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9278 -4.3494 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2866 -3.7481 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8196 -3.8854 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 -4.5925 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 -5.2653 1.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1374 -6.0180 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7338 -7.1157 1.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9065 -7.6930 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2621 -6.9245 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 -6.0316 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -5.6081 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 -7.1945 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -7.3750 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1613 -8.7902 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -9.5575 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -10.3087 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -11.0344 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7088 -11.0531 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6363 -10.3160 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5018 -9.5873 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -6.6360 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -6.5737 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -6.0485 -0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -6.5399 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5404 -8.0098 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4407 -8.6852 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -8.6286 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -5.9458 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -6.3247 -1.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -5.1086 -0.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -5.2872 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1330 -6.6181 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 -7.0567 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -8.3801 2.5555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 -6.3651 2.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 -4.7610 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -4.8262 -1.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -4.1853 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 -4.2088 1.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8544 -5.1253 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7743 -4.5890 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 -2.8853 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -2.9959 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -1.7577 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 -0.7193 0.4697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0042 -0.9056 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9663 -0.7126 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8251 -1.7327 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3779 -0.8320 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7018 -2.9109 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6012 -3.3861 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6904 -2.9343 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1932 -1.3074 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6118 -0.7759 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5246 -1.5944 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 -4.4354 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4915 -6.3053 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3894 -6.5664 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6275 -4.7993 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9592 -2.6507 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6388 -1.9696 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3226 -1.5701 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9661 0.4456 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7924 3.0512 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 1.9297 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0895 1.2494 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5234 2.2569 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 5.4032 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 6.5214 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0301 6.4484 -5.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8913 3.0047 -4.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1523 1.8701 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 3.7027 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 4.9995 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6050 4.2930 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5226 4.9938 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9519 5.9624 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9684 6.5027 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 5.7621 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 7.4975 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3217 8.4751 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8380 7.8683 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5163 7.5770 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 8.4416 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 8.5209 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 7.6071 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 8.2420 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 8.8519 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 11.0150 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 13.0383 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 12.9162 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 10.7584 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 5.7868 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 7.2717 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 9.2705 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 9.5790 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 9.1749 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 10.6271 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 9.9341 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 7.6905 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 6.7607 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 7.3222 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 7.0836 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 10.7235 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 9.6133 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 3.3038 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 5.0362 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0536 4.0938 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 3.0074 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 5.6274 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -0.1330 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 1.6452 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 -0.1318 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 0.7354 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -0.6960 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4016 1.1983 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9864 2.8765 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9820 1.5071 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3326 2.6809 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8977 3.1324 -4.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8163 2.3233 -5.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4093 0.9309 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1598 -0.2816 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7535 -0.2080 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 2.2229 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4533 -0.2566 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3498 0.2882 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3759 1.6426 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8044 2.7303 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8781 3.3888 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6221 2.4121 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8529 4.2631 3.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7538 4.0243 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3512 5.1190 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4210 -1.3415 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7138 -1.3572 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5718 -2.8802 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6001 -1.9644 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8921 -2.4900 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5483 -3.8356 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0511 -5.3616 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4582 -5.8145 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7546 -4.4885 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 -4.6778 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 -4.4035 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9416 -5.2600 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8223 -6.3952 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0209 -7.9956 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2242 -8.6219 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4350 -8.0458 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7010 -6.9641 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0061 -6.1362 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 -7.8745 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4965 -6.9335 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -8.0564 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -6.9339 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 -8.7022 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 -9.3673 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 -10.3354 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -11.6247 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -11.6402 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5016 -10.3396 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -9.0160 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 -4.9577 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -6.2130 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -8.2738 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -8.1711 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -8.8431 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -9.7115 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -9.4306 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -4.0381 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -4.5581 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -7.3835 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -6.7882 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -9.2290 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -8.5400 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 -3.6781 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -4.6954 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2399 -5.1431 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 -6.1135 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4221 -5.3016 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 0.1444 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 0.0461 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -1.2747 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 -1.6179 -0.8242 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 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 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
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
27 29 1 0
29 30 2 0
22 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
34 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
42 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
60 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 2 0
82 83 1 0
83 84 2 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
89 90 1 0
90 91 1 0
91 92 1 0
76 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
95 97 1 0
97 98 2 0
98 99 1 0
99100 2 0
100101 1 0
101102 2 0
102103 1 0
102104 1 0
104105 2 0
97106 1 0
106107 2 0
106108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
111113 1 0
109114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 2 0
120121 1 0
121122 2 0
122123 1 0
123124 2 0
117125 1 0
125126 2 0
125127 1 0
127128 1 0
128129 1 0
129130 1 0
129131 1 0
128132 1 0
132133 2 0
132134 1 0
134135 1 0
135136 1 0
136137 1 0
137138 1 0
137139 2 0
135140 1 0
140141 2 0
140142 1 0
142143 1 0
143144 1 0
144145 1 0
143146 1 0
146147 2 0
146148 1 0
148149 1 0
149150 1 0
11 6 1 0
149 17 1 0
30 24 1 0
49 44 1 0
87 82 1 0
105 99 1 0
124119 1 0
1151 1 0
1152 1 0
1153 1 0
2154 1 0
2155 1 0
3156 1 0
3157 1 0
4158 1 0
5159 1 0
7160 1 0
8161 1 0
9162 1 0
10163 1 0
12164 1 0
13165 1 0
16166 1 0
17167 1 6
21168 1 0
21169 1 0
21170 1 0
23171 1 0
25172 1 0
26173 1 0
28174 1 0
29175 1 0
30176 1 0
33177 1 0
34178 1 1
35179 1 0
35180 1 0
36181 1 1
37182 1 0
37183 1 0
37184 1 0
38185 1 0
38186 1 0
38187 1 0
41188 1 0
42189 1 6
43190 1 0
43191 1 0
45192 1 0
46193 1 0
47194 1 0
48195 1 0
49196 1 0
52197 1 0
53198 1 1
54199 1 1
55200 1 0
55201 1 0
55202 1 0
56203 1 0
59204 1 0
60205 1 1
61206 1 0
61207 1 0
63208 1 0
63209 1 0
67210 1 0
68211 1 1
69212 1 0
69213 1 0
70214 1 0
74215 1 1
75216 1 0
75217 1 0
75218 1 0
76219 1 6
77220 1 0
80221 1 0
80222 1 0
81223 1 0
83224 1 0
84225 1 0
85226 1 0
86227 1 0
86228 1 0
87229 1 1
88230 1 0
89231 1 0
90232 1 0
90233 1 0
91234 1 0
91235 1 0
92236 1 0
92237 1 0
92238 1 0
96239 1 0
96240 1 0
96241 1 0
98242 1 0
100243 1 0
101244 1 0
103245 1 0
104246 1 0
105247 1 0
108248 1 0
109249 1 1
110250 1 0
110251 1 0
111252 1 6
112253 1 0
112254 1 0
112255 1 0
113256 1 0
113257 1 0
113258 1 0
116259 1 0
117260 1 6
118261 1 0
118262 1 0
120263 1 0
121264 1 0
122265 1 0
123266 1 0
124267 1 0
127268 1 0
128269 1 1
129270 1 1
130271 1 0
130272 1 0
130273 1 0
131274 1 0
134275 1 0
135276 1 1
136277 1 0
136278 1 0
138279 1 0
138280 1 0
142281 1 0
143282 1 1
144283 1 0
144284 1 0
145285 1 0
149286 1 1
150287 1 0
150288 1 0
150289 1 0
M END
3D SDF for NP0013765 (Mohangamide A)
Mrv1652307042106583D
289295 0 0 0 0 999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8406 -2.5818 -1.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7211 -2.2589 -0.5977 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5111 -1.7550 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2773 -2.2081 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9452 -3.4819 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 -4.4515 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7016 -5.5460 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -5.6745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -4.7123 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7327 -3.5618 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5874 -2.6920 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1472 -1.9448 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -1.1060 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -0.4194 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 -0.9838 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.1167 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2948 0.9009 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 0.8869 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.8781 1.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3202 2.0793 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 2.6874 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6918 2.7935 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0630 3.5303 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 4.8114 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1007 5.4943 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8892 4.8604 -4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2931 5.5054 -5.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2611 3.5591 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8714 2.8843 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 3.3756 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 3.3235 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 4.0461 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 5.2179 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6616 5.2212 1.5490 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9741 6.3181 2.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0305 6.4834 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4029 7.6077 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 6.3884 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5844 6.3783 -1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 7.4769 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 7.6361 0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4390 8.2399 1.8187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0059 9.5884 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 9.7240 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 10.9350 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 12.0916 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 11.9937 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 10.7689 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 6.5171 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 5.3809 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 6.5183 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 7.3509 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8861 8.8165 -0.8573 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4755 9.5409 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 9.0400 -2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 6.9915 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 6.4943 -2.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 7.1169 -1.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 6.5680 -0.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0336 7.4016 -0.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8093 8.8336 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 9.8060 -1.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 9.1516 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 5.1377 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 4.7664 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 4.1469 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 4.0819 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0288 3.9653 -0.9823 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9205 5.0478 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 2.9245 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 3.1777 2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 1.7421 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 0.6353 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3860 0.7662 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -0.1064 0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2371 0.7228 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1957 0.9852 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0834 0.4833 -1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3838 1.8824 -0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0344 2.1827 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2376 1.9883 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5278 2.4445 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5986 1.9992 -4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4548 1.0867 -3.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.9933 0.3830 -2.4326 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3417 1.3870 -1.4230 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0906 0.6287 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6141 0.9540 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4943 2.0765 1.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8355 2.9985 2.2925 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7188 4.1599 2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 -1.0861 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -1.2245 1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0750 -1.9223 1.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 -1.9066 3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8372 -2.7662 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1611 -2.6543 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1541 -3.3829 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4067 -3.2307 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3603 -3.9683 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1016 -4.9012 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0768 -5.6732 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8748 -5.0845 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9278 -4.3494 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2866 -3.7481 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8196 -3.8854 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 -4.5925 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 -5.2653 1.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1374 -6.0180 1.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7338 -7.1157 1.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9065 -7.6930 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2621 -6.9245 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 -6.0316 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -5.6081 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 -7.1945 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -7.3750 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1613 -8.7902 -1.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4064 -9.5575 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -10.3087 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -11.0344 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7088 -11.0531 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6363 -10.3160 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5018 -9.5873 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -6.6360 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -6.5737 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -6.0485 -0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -6.5399 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5404 -8.0098 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4407 -8.6852 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -8.6286 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -5.9458 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -6.3247 -1.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -5.1086 -0.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -5.2872 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1330 -6.6181 0.9073 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3550 -7.0567 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -8.3801 2.5555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 -6.3651 2.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 -4.7610 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -4.8262 -1.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -4.1853 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 -4.2088 1.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8544 -5.1253 1.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7743 -4.5890 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 -2.8853 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -2.9959 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -1.7577 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 -0.7193 0.4697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0042 -0.9056 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9663 -0.7126 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8251 -1.7327 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3779 -0.8320 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7018 -2.9109 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6012 -3.3861 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6904 -2.9343 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1932 -1.3074 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6118 -0.7759 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5246 -1.5944 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 -4.4354 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4915 -6.3053 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3894 -6.5664 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6275 -4.7993 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9592 -2.6507 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6388 -1.9696 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3226 -1.5701 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9661 0.4456 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7924 3.0512 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 1.9297 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0895 1.2494 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5234 2.2569 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 5.4032 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 6.5214 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0301 6.4484 -5.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8913 3.0047 -4.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1523 1.8701 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 3.7027 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 4.9995 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6050 4.2930 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5226 4.9938 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9519 5.9624 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9684 6.5027 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 5.7621 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 7.4975 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3217 8.4751 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8380 7.8683 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5163 7.5770 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 8.4416 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 8.5209 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 7.6071 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 8.2420 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 8.8519 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 11.0150 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 13.0383 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 12.9162 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 10.7584 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 5.7868 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 7.2717 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 9.2705 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 9.5790 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 9.1749 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 10.6271 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 9.9341 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 7.6905 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 6.7607 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 7.3222 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 7.0836 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 10.7235 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 9.6133 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 3.3038 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 5.0362 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0536 4.0938 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 3.0074 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 5.6274 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -0.1330 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 1.6452 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 -0.1318 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 0.7354 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -0.6960 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4016 1.1983 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9864 2.8765 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9820 1.5071 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3326 2.6809 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8977 3.1324 -4.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8163 2.3233 -5.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4093 0.9309 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1598 -0.2816 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7535 -0.2080 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 2.2229 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4533 -0.2566 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3498 0.2882 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3759 1.6426 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8044 2.7303 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8781 3.3888 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6221 2.4121 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8529 4.2631 3.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7538 4.0243 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3512 5.1190 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4210 -1.3415 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7138 -1.3572 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5718 -2.8802 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6001 -1.9644 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8921 -2.4900 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5483 -3.8356 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0511 -5.3616 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4582 -5.8145 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7546 -4.4885 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 -4.6778 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 -4.4035 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9416 -5.2600 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8223 -6.3952 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0209 -7.9956 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2242 -8.6219 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4350 -8.0458 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7010 -6.9641 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0061 -6.1362 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 -7.8745 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4965 -6.9335 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -8.0564 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -6.9339 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 -8.7022 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 -9.3673 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 -10.3354 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -11.6247 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -11.6402 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5016 -10.3396 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -9.0160 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 -4.9577 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -6.2130 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -8.2738 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -8.1711 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -8.8431 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -9.7115 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -9.4306 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -4.0381 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -4.5581 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -7.3835 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -6.7882 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -9.2290 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -8.5400 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 -3.6781 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -4.6954 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2399 -5.1431 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 -6.1135 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4221 -5.3016 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 0.1444 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 0.0461 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -1.2747 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 -1.6179 -0.8242 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
22 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 2 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 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
42 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 2 0 0 0 0
60 65 1 0 0 0 0
65 66 2 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 1 0 0 0 0
68 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
76 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
97106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
111113 1 0 0 0 0
109114 1 0 0 0 0
114115 2 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
120121 1 0 0 0 0
121122 2 0 0 0 0
122123 1 0 0 0 0
123124 2 0 0 0 0
117125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
129131 1 0 0 0 0
128132 1 0 0 0 0
132133 2 0 0 0 0
132134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
137139 2 0 0 0 0
135140 1 0 0 0 0
140141 2 0 0 0 0
140142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
143146 1 0 0 0 0
146147 2 0 0 0 0
146148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
11 6 1 0 0 0 0
149 17 1 0 0 0 0
30 24 1 0 0 0 0
49 44 1 0 0 0 0
87 82 1 0 0 0 0
105 99 1 0 0 0 0
124119 1 0 0 0 0
1151 1 0 0 0 0
1152 1 0 0 0 0
1153 1 0 0 0 0
2154 1 0 0 0 0
2155 1 0 0 0 0
3156 1 0 0 0 0
3157 1 0 0 0 0
4158 1 0 0 0 0
5159 1 0 0 0 0
7160 1 0 0 0 0
8161 1 0 0 0 0
9162 1 0 0 0 0
10163 1 0 0 0 0
12164 1 0 0 0 0
13165 1 0 0 0 0
16166 1 0 0 0 0
17167 1 6 0 0 0
21168 1 0 0 0 0
21169 1 0 0 0 0
21170 1 0 0 0 0
23171 1 0 0 0 0
25172 1 0 0 0 0
26173 1 0 0 0 0
28174 1 0 0 0 0
29175 1 0 0 0 0
30176 1 0 0 0 0
33177 1 0 0 0 0
34178 1 1 0 0 0
35179 1 0 0 0 0
35180 1 0 0 0 0
36181 1 1 0 0 0
37182 1 0 0 0 0
37183 1 0 0 0 0
37184 1 0 0 0 0
38185 1 0 0 0 0
38186 1 0 0 0 0
38187 1 0 0 0 0
41188 1 0 0 0 0
42189 1 6 0 0 0
43190 1 0 0 0 0
43191 1 0 0 0 0
45192 1 0 0 0 0
46193 1 0 0 0 0
47194 1 0 0 0 0
48195 1 0 0 0 0
49196 1 0 0 0 0
52197 1 0 0 0 0
53198 1 1 0 0 0
54199 1 1 0 0 0
55200 1 0 0 0 0
55201 1 0 0 0 0
55202 1 0 0 0 0
56203 1 0 0 0 0
59204 1 0 0 0 0
60205 1 1 0 0 0
61206 1 0 0 0 0
61207 1 0 0 0 0
63208 1 0 0 0 0
63209 1 0 0 0 0
67210 1 0 0 0 0
68211 1 1 0 0 0
69212 1 0 0 0 0
69213 1 0 0 0 0
70214 1 0 0 0 0
74215 1 1 0 0 0
75216 1 0 0 0 0
75217 1 0 0 0 0
75218 1 0 0 0 0
76219 1 6 0 0 0
77220 1 0 0 0 0
80221 1 0 0 0 0
80222 1 0 0 0 0
81223 1 0 0 0 0
83224 1 0 0 0 0
84225 1 0 0 0 0
85226 1 0 0 0 0
86227 1 0 0 0 0
86228 1 0 0 0 0
87229 1 1 0 0 0
88230 1 0 0 0 0
89231 1 0 0 0 0
90232 1 0 0 0 0
90233 1 0 0 0 0
91234 1 0 0 0 0
91235 1 0 0 0 0
92236 1 0 0 0 0
92237 1 0 0 0 0
92238 1 0 0 0 0
96239 1 0 0 0 0
96240 1 0 0 0 0
96241 1 0 0 0 0
98242 1 0 0 0 0
100243 1 0 0 0 0
101244 1 0 0 0 0
103245 1 0 0 0 0
104246 1 0 0 0 0
105247 1 0 0 0 0
108248 1 0 0 0 0
109249 1 1 0 0 0
110250 1 0 0 0 0
110251 1 0 0 0 0
111252 1 6 0 0 0
112253 1 0 0 0 0
112254 1 0 0 0 0
112255 1 0 0 0 0
113256 1 0 0 0 0
113257 1 0 0 0 0
113258 1 0 0 0 0
116259 1 0 0 0 0
117260 1 6 0 0 0
118261 1 0 0 0 0
118262 1 0 0 0 0
120263 1 0 0 0 0
121264 1 0 0 0 0
122265 1 0 0 0 0
123266 1 0 0 0 0
124267 1 0 0 0 0
127268 1 0 0 0 0
128269 1 1 0 0 0
129270 1 1 0 0 0
130271 1 0 0 0 0
130272 1 0 0 0 0
130273 1 0 0 0 0
131274 1 0 0 0 0
134275 1 0 0 0 0
135276 1 1 0 0 0
136277 1 0 0 0 0
136278 1 0 0 0 0
138279 1 0 0 0 0
138280 1 0 0 0 0
142281 1 0 0 0 0
143282 1 1 0 0 0
144283 1 0 0 0 0
144284 1 0 0 0 0
145285 1 0 0 0 0
149286 1 1 0 0 0
150287 1 0 0 0 0
150288 1 0 0 0 0
150289 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013765
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2\N(C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(=C(\[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C3\C([H])=C([H])N([H])C([H])([H])[C@@]3([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C107H139N17O26/c1-13-15-19-31-70-32-25-26-33-71(70)39-45-88(133)119-92-64(9)149-106(147)82(58-125)117-96(137)80(55-86(108)131)115-102(143)90(62(7)127)121-99(140)79(52-67-29-23-18-24-30-67)112-95(136)77(50-61(5)6)114-101(142)85(54-69-37-43-75(130)44-38-69)124(12)105(146)93(120-89(134)46-40-72-47-48-110-57-73(72)34-20-16-14-2)65(10)150-107(148)83(59-126)118-97(138)81(56-87(109)132)116-103(144)91(63(8)128)122-98(139)78(51-66-27-21-17-22-28-66)111-94(135)76(49-60(3)4)113-100(141)84(123(11)104(92)145)53-68-35-41-74(129)42-36-68/h17-45,47-48,53-54,60-65,73,76-83,90-93,110,125-130H,13-16,46,49-52,55-59H2,1-12H3,(H2,108,131)(H2,109,132)(H,111,135)(H,112,136)(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,117,137)(H,118,138)(H,119,133)(H,120,134)(H,121,140)(H,122,139)/b31-19-,34-20-,45-39+,72-40-,84-53+,85-54+/t62-,63-,64+,65+,73+,76-,77-,78+,79+,80-,81-,82-,83-,90-,91-,92-,93-/m0/s1
> <INCHI_KEY>
NFKJWNZPLBEZNG-BMVAUADASA-N
> <FORMULA>
C107H139N17O26
> <MOLECULAR_WEIGHT>
2079.382
> <EXACT_MASS>
2078.007717664
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
289
> <JCHEM_AVERAGE_POLARIZABILITY>
221.89948504849852
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-1,2,3,4-tetrahydropyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide
> <JCHEM_LOGP>
0.6236540429605678
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.649239560188004
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.127590561615737
> <JCHEM_PKA_STRONGEST_BASIC>
8.525537600512482
> <JCHEM_POLAR_SURFACE_AREA>
662.01
> <JCHEM_REFRACTIVITY>
555.3556000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-2,3-dihydro-1H-pyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013765 (Mohangamide A)
RDKit 3D
289295 0 0 0 0 0 0 0 0999 V2000
17.2537 -1.3654 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8406 -2.5818 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7211 -2.2589 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5111 -1.7550 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2773 -2.2081 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9452 -3.4819 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9166 -4.4515 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7016 -5.5460 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5196 -5.6745 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5642 -4.7123 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7327 -3.5618 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5874 -2.6920 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1472 -1.9448 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9555 -1.1060 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -0.4194 -1.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0986 -0.9838 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.1167 0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2948 0.9009 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 0.8869 2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 1.8781 1.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3202 2.0793 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4758 2.6874 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6918 2.7935 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0630 3.5303 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 4.8114 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1007 5.4943 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8892 4.8604 -4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2931 5.5054 -5.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2611 3.5591 -3.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8714 2.8843 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 3.3756 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 3.3235 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 4.0461 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 5.2179 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6616 5.2212 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9741 6.3181 2.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0305 6.4834 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4029 7.6077 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9986 6.3884 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5844 6.3783 -1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 7.4769 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 7.6361 0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4390 8.2399 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 9.5884 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 9.7240 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 10.9350 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 12.0916 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 11.9937 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2894 10.7689 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 6.5171 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 5.3809 0.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 6.5183 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 7.3509 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8861 8.8165 -0.8573 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4755 9.5409 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 9.0400 -2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 6.9915 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 6.4943 -2.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 7.1169 -1.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 6.5680 -0.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0336 7.4016 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 8.8336 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 9.8060 -1.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 9.1516 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 5.1377 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 4.7664 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 4.1469 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 4.0819 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0288 3.9653 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9205 5.0478 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 2.9245 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 3.1777 2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 1.7421 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 0.6353 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3860 0.7662 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -0.1064 0.1392 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2371 0.7228 0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1957 0.9852 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0834 0.4833 -1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3838 1.8824 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0344 2.1827 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2376 1.9883 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5278 2.4445 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5986 1.9992 -4.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4548 1.0867 -3.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.9933 0.3830 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3417 1.3870 -1.4230 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0906 0.6287 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6141 0.9540 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4943 2.0765 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8355 2.9985 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7188 4.1599 2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 -1.0861 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -1.2245 1.9373 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0750 -1.9223 1.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 -1.9066 3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8372 -2.7662 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1611 -2.6543 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1541 -3.3829 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4067 -3.2307 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3603 -3.9683 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1016 -4.9012 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0768 -5.6732 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8748 -5.0845 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9278 -4.3494 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2866 -3.7481 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8196 -3.8854 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 -4.5925 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 -5.2653 1.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1374 -6.0180 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7338 -7.1157 1.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9065 -7.6930 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2621 -6.9245 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 -6.0316 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -5.6081 2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 -7.1945 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -7.3750 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1613 -8.7902 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -9.5575 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -10.3087 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -11.0344 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7088 -11.0531 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6363 -10.3160 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5018 -9.5873 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -6.6360 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -6.5737 -2.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -6.0485 -0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -6.5399 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5404 -8.0098 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4407 -8.6852 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 -8.6286 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -5.9458 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -6.3247 -1.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -5.1086 -0.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -5.2872 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1330 -6.6181 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 -7.0567 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -8.3801 2.5555 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 -6.3651 2.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 -4.7610 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6451 -4.8262 -1.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -4.1853 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 -4.2088 1.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8544 -5.1253 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7743 -4.5890 0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 -2.8853 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -2.9959 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -1.7577 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6281 -0.7193 0.4697 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0042 -0.9056 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9663 -0.7126 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8251 -1.7327 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3779 -0.8320 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7018 -2.9109 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6012 -3.3861 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6904 -2.9343 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1932 -1.3074 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6118 -0.7759 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5246 -1.5944 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8440 -4.4354 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4915 -6.3053 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3894 -6.5664 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6275 -4.7993 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9592 -2.6507 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6388 -1.9696 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3226 -1.5701 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9661 0.4456 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7924 3.0512 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8412 1.9297 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0895 1.2494 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5234 2.2569 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0815 5.4032 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 6.5214 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0301 6.4484 -5.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8913 3.0047 -4.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1523 1.8701 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 3.7027 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 4.9995 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6050 4.2930 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5226 4.9938 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9519 5.9624 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9684 6.5027 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 5.7621 4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 7.4975 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3217 8.4751 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8380 7.8683 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5163 7.5770 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 8.4416 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 8.5209 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 7.6071 2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 8.2420 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 8.8519 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9479 11.0150 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 13.0383 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 12.9162 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 10.7584 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 5.7868 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 7.2717 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 9.2705 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 9.5790 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 9.1749 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 10.6271 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 9.9341 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 7.6905 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 6.7607 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 7.3222 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8583 7.0836 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 10.7235 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 9.6133 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 3.3038 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 5.0362 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0536 4.0938 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 3.0074 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 5.6274 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -0.1330 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 1.6452 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 -0.1318 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 0.7354 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 -0.6960 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4016 1.1983 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9864 2.8765 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9820 1.5071 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3326 2.6809 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8977 3.1324 -4.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8163 2.3233 -5.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4093 0.9309 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1598 -0.2816 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7535 -0.2080 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 2.2229 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4533 -0.2566 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3498 0.2882 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3759 1.6426 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8044 2.7303 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8781 3.3888 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6221 2.4121 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8529 4.2631 3.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7538 4.0243 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3512 5.1190 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4210 -1.3415 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7138 -1.3572 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5718 -2.8802 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6001 -1.9644 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8921 -2.4900 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5483 -3.8356 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0511 -5.3616 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4582 -5.8145 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7546 -4.4885 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 -4.6778 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 -4.4035 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9416 -5.2600 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8223 -6.3952 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0209 -7.9956 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2242 -8.6219 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4350 -8.0458 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7010 -6.9641 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0061 -6.1362 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 -7.8745 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4965 -6.9335 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -8.0564 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -6.9339 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 -8.7022 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 -9.3673 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 -10.3354 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -11.6247 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 -11.6402 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5016 -10.3396 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -9.0160 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 -4.9577 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -6.2130 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3931 -8.2738 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 -8.1711 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -8.8431 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -9.7115 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -9.4306 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -4.0381 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -4.5581 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -7.3835 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -6.7882 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -9.2290 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -8.5400 3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 -3.6781 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 -4.6954 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2399 -5.1431 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 -6.1135 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4221 -5.3016 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 0.1444 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 0.0461 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -1.2747 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 -1.6179 -0.8242 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 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
14 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
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
27 29 1 0
29 30 2 0
22 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
34 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
42 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
53 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
60 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 2 0
82 83 1 0
83 84 2 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
89 90 1 0
90 91 1 0
91 92 1 0
76 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
95 97 1 0
97 98 2 0
98 99 1 0
99100 2 0
100101 1 0
101102 2 0
102103 1 0
102104 1 0
104105 2 0
97106 1 0
106107 2 0
106108 1 0
108109 1 0
109110 1 0
110111 1 0
111112 1 0
111113 1 0
109114 1 0
114115 2 0
114116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 2 0
120121 1 0
121122 2 0
122123 1 0
123124 2 0
117125 1 0
125126 2 0
125127 1 0
127128 1 0
128129 1 0
129130 1 0
129131 1 0
128132 1 0
132133 2 0
132134 1 0
134135 1 0
135136 1 0
136137 1 0
137138 1 0
137139 2 0
135140 1 0
140141 2 0
140142 1 0
142143 1 0
143144 1 0
144145 1 0
143146 1 0
146147 2 0
146148 1 0
148149 1 0
149150 1 0
11 6 1 0
149 17 1 0
30 24 1 0
49 44 1 0
87 82 1 0
105 99 1 0
124119 1 0
1151 1 0
1152 1 0
1153 1 0
2154 1 0
2155 1 0
3156 1 0
3157 1 0
4158 1 0
5159 1 0
7160 1 0
8161 1 0
9162 1 0
10163 1 0
12164 1 0
13165 1 0
16166 1 0
17167 1 6
21168 1 0
21169 1 0
21170 1 0
23171 1 0
25172 1 0
26173 1 0
28174 1 0
29175 1 0
30176 1 0
33177 1 0
34178 1 1
35179 1 0
35180 1 0
36181 1 1
37182 1 0
37183 1 0
37184 1 0
38185 1 0
38186 1 0
38187 1 0
41188 1 0
42189 1 6
43190 1 0
43191 1 0
45192 1 0
46193 1 0
47194 1 0
48195 1 0
49196 1 0
52197 1 0
53198 1 1
54199 1 1
55200 1 0
55201 1 0
55202 1 0
56203 1 0
59204 1 0
60205 1 1
61206 1 0
61207 1 0
63208 1 0
63209 1 0
67210 1 0
68211 1 1
69212 1 0
69213 1 0
70214 1 0
74215 1 1
75216 1 0
75217 1 0
75218 1 0
76219 1 6
77220 1 0
80221 1 0
80222 1 0
81223 1 0
83224 1 0
84225 1 0
85226 1 0
86227 1 0
86228 1 0
87229 1 1
88230 1 0
89231 1 0
90232 1 0
90233 1 0
91234 1 0
91235 1 0
92236 1 0
92237 1 0
92238 1 0
96239 1 0
96240 1 0
96241 1 0
98242 1 0
100243 1 0
101244 1 0
103245 1 0
104246 1 0
105247 1 0
108248 1 0
109249 1 1
110250 1 0
110251 1 0
111252 1 6
112253 1 0
112254 1 0
112255 1 0
113256 1 0
113257 1 0
113258 1 0
116259 1 0
117260 1 6
118261 1 0
118262 1 0
120263 1 0
121264 1 0
122265 1 0
123266 1 0
124267 1 0
127268 1 0
128269 1 1
129270 1 1
130271 1 0
130272 1 0
130273 1 0
131274 1 0
134275 1 0
135276 1 1
136277 1 0
136278 1 0
138279 1 0
138280 1 0
142281 1 0
143282 1 1
144283 1 0
144284 1 0
145285 1 0
149286 1 1
150287 1 0
150288 1 0
150289 1 0
M END
PDB for NP0013765 (Mohangamide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 17.254 -1.365 -2.364 0.00 0.00 C+0 HETATM 2 C UNK 0 16.841 -2.582 -1.581 0.00 0.00 C+0 HETATM 3 C UNK 0 15.721 -2.259 -0.598 0.00 0.00 C+0 HETATM 4 C UNK 0 14.511 -1.755 -1.173 0.00 0.00 C+0 HETATM 5 C UNK 0 13.277 -2.208 -1.197 0.00 0.00 C+0 HETATM 6 C UNK 0 12.945 -3.482 -0.548 0.00 0.00 C+0 HETATM 7 C UNK 0 13.917 -4.452 -0.436 0.00 0.00 C+0 HETATM 8 C UNK 0 13.702 -5.546 0.369 0.00 0.00 C+0 HETATM 9 C UNK 0 12.520 -5.675 1.061 0.00 0.00 C+0 HETATM 10 C UNK 0 11.564 -4.712 0.940 0.00 0.00 C+0 HETATM 11 C UNK 0 11.733 -3.562 0.121 0.00 0.00 C+0 HETATM 12 C UNK 0 10.587 -2.692 -0.005 0.00 0.00 C+0 HETATM 13 C UNK 0 10.147 -1.945 -0.954 0.00 0.00 C+0 HETATM 14 C UNK 0 8.956 -1.106 -0.890 0.00 0.00 C+0 HETATM 15 O UNK 0 8.651 -0.419 -1.898 0.00 0.00 O+0 HETATM 16 N UNK 0 8.099 -0.984 0.231 0.00 0.00 N+0 HETATM 17 C UNK 0 6.962 -0.117 0.286 0.00 0.00 C+0 HETATM 18 C UNK 0 7.295 0.901 1.357 0.00 0.00 C+0 HETATM 19 O UNK 0 6.655 0.887 2.409 0.00 0.00 O+0 HETATM 20 N UNK 0 8.332 1.878 1.187 0.00 0.00 N+0 HETATM 21 C UNK 0 9.320 2.079 2.252 0.00 0.00 C+0 HETATM 22 C UNK 0 8.476 2.687 0.002 0.00 0.00 C+0 HETATM 23 C UNK 0 9.692 2.793 -0.521 0.00 0.00 C+0 HETATM 24 C UNK 0 10.063 3.530 -1.686 0.00 0.00 C+0 HETATM 25 C UNK 0 9.695 4.811 -1.930 0.00 0.00 C+0 HETATM 26 C UNK 0 10.101 5.494 -3.092 0.00 0.00 C+0 HETATM 27 C UNK 0 10.889 4.860 -4.012 0.00 0.00 C+0 HETATM 28 O UNK 0 11.293 5.505 -5.146 0.00 0.00 O+0 HETATM 29 C UNK 0 11.261 3.559 -3.761 0.00 0.00 C+0 HETATM 30 C UNK 0 10.871 2.884 -2.631 0.00 0.00 C+0 HETATM 31 C UNK 0 7.372 3.376 -0.660 0.00 0.00 C+0 HETATM 32 O UNK 0 7.462 3.324 -1.950 0.00 0.00 O+0 HETATM 33 N UNK 0 6.287 4.046 -0.056 0.00 0.00 N+0 HETATM 34 C UNK 0 6.361 5.218 0.838 0.00 0.00 C+0 HETATM 35 C UNK 0 7.662 5.221 1.549 0.00 0.00 C+0 HETATM 36 C UNK 0 7.974 6.318 2.491 0.00 0.00 C+0 HETATM 37 C UNK 0 7.030 6.483 3.638 0.00 0.00 C+0 HETATM 38 C UNK 0 8.403 7.608 1.859 0.00 0.00 C+0 HETATM 39 C UNK 0 5.999 6.388 0.030 0.00 0.00 C+0 HETATM 40 O UNK 0 6.584 6.378 -1.140 0.00 0.00 O+0 HETATM 41 N UNK 0 5.181 7.477 0.250 0.00 0.00 N+0 HETATM 42 C UNK 0 3.756 7.636 0.445 0.00 0.00 C+0 HETATM 43 C UNK 0 3.439 8.240 1.819 0.00 0.00 C+0 HETATM 44 C UNK 0 4.006 9.588 2.017 0.00 0.00 C+0 HETATM 45 C UNK 0 5.308 9.724 2.440 0.00 0.00 C+0 HETATM 46 C UNK 0 5.928 10.935 2.679 0.00 0.00 C+0 HETATM 47 C UNK 0 5.203 12.092 2.482 0.00 0.00 C+0 HETATM 48 C UNK 0 3.901 11.994 2.058 0.00 0.00 C+0 HETATM 49 C UNK 0 3.289 10.769 1.823 0.00 0.00 C+0 HETATM 50 C UNK 0 2.886 6.517 0.096 0.00 0.00 C+0 HETATM 51 O UNK 0 3.213 5.381 0.615 0.00 0.00 O+0 HETATM 52 N UNK 0 1.734 6.518 -0.734 0.00 0.00 N+0 HETATM 53 C UNK 0 0.572 7.351 -0.652 0.00 0.00 C+0 HETATM 54 C UNK 0 0.886 8.816 -0.857 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.476 9.541 -0.907 0.00 0.00 C+0 HETATM 56 O UNK 0 1.467 9.040 -2.098 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.400 6.992 -1.715 0.00 0.00 C+0 HETATM 58 O UNK 0 0.158 6.494 -2.772 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.781 7.117 -1.726 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.765 6.568 -0.805 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.034 7.402 -0.987 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.809 8.834 -0.680 0.00 0.00 C+0 HETATM 63 N UNK 0 -3.658 9.806 -1.710 0.00 0.00 N+0 HETATM 64 O UNK 0 -3.760 9.152 0.544 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.007 5.138 -1.132 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.572 4.766 -2.297 0.00 0.00 O+0 HETATM 67 N UNK 0 -3.626 4.147 -0.376 0.00 0.00 N+0 HETATM 68 C UNK 0 -4.985 4.082 0.102 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.029 3.965 -0.982 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.920 5.048 -1.835 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.122 2.925 1.066 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.764 3.178 2.127 0.00 0.00 O+0 HETATM 73 O UNK 0 -4.601 1.742 0.804 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.766 0.635 0.034 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.386 0.766 -1.428 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.082 -0.106 0.139 0.00 0.00 C+0 HETATM 77 N UNK 0 -7.237 0.723 0.234 0.00 0.00 N+0 HETATM 78 C UNK 0 -8.196 0.985 -0.767 0.00 0.00 C+0 HETATM 79 O UNK 0 -8.083 0.483 -1.893 0.00 0.00 O+0 HETATM 80 C UNK 0 -9.384 1.882 -0.505 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.034 2.183 -1.774 0.00 0.00 C+0 HETATM 82 C UNK 0 -11.238 1.988 -2.182 0.00 0.00 C+0 HETATM 83 C UNK 0 -11.528 2.445 -3.582 0.00 0.00 C+0 HETATM 84 C UNK 0 -12.599 1.999 -4.237 0.00 0.00 C+0 HETATM 85 N UNK 0 -13.455 1.087 -3.586 0.00 0.00 N+0 HETATM 86 C UNK 0 -12.993 0.383 -2.433 0.00 0.00 C+0 HETATM 87 C UNK 0 -12.342 1.387 -1.423 0.00 0.00 C+0 HETATM 88 C UNK 0 -12.091 0.629 -0.232 0.00 0.00 C+0 HETATM 89 C UNK 0 -12.614 0.954 0.937 0.00 0.00 C+0 HETATM 90 C UNK 0 -13.494 2.076 1.244 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.835 2.999 2.293 0.00 0.00 C+0 HETATM 92 C UNK 0 -13.719 4.160 2.635 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.984 -1.086 1.276 0.00 0.00 C+0 HETATM 94 O UNK 0 -4.900 -1.224 1.937 0.00 0.00 O+0 HETATM 95 N UNK 0 -7.075 -1.922 1.701 0.00 0.00 N+0 HETATM 96 C UNK 0 -7.466 -1.907 3.128 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.837 -2.766 0.835 0.00 0.00 C+0 HETATM 98 C UNK 0 -9.161 -2.654 0.948 0.00 0.00 C+0 HETATM 99 C UNK 0 -10.154 -3.383 0.183 0.00 0.00 C+0 HETATM 100 C UNK 0 -10.407 -3.231 -1.155 0.00 0.00 C+0 HETATM 101 C UNK 0 -11.360 -3.968 -1.831 0.00 0.00 C+0 HETATM 102 C UNK 0 -12.102 -4.901 -1.149 0.00 0.00 C+0 HETATM 103 O UNK 0 -13.077 -5.673 -1.772 0.00 0.00 O+0 HETATM 104 C UNK 0 -11.875 -5.085 0.212 0.00 0.00 C+0 HETATM 105 C UNK 0 -10.928 -4.349 0.871 0.00 0.00 C+0 HETATM 106 C UNK 0 -7.287 -3.748 -0.082 0.00 0.00 C+0 HETATM 107 O UNK 0 -7.820 -3.885 -1.199 0.00 0.00 O+0 HETATM 108 N UNK 0 -6.153 -4.593 0.201 0.00 0.00 N+0 HETATM 109 C UNK 0 -5.969 -5.265 1.438 0.00 0.00 C+0 HETATM 110 C UNK 0 -7.137 -6.018 1.984 0.00 0.00 C+0 HETATM 111 C UNK 0 -7.734 -7.116 1.252 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.906 -7.693 2.075 0.00 0.00 C+0 HETATM 113 C UNK 0 -8.262 -6.925 -0.113 0.00 0.00 C+0 HETATM 114 C UNK 0 -4.697 -6.032 1.564 0.00 0.00 C+0 HETATM 115 O UNK 0 -3.815 -5.608 2.414 0.00 0.00 O+0 HETATM 116 N UNK 0 -4.329 -7.194 0.851 0.00 0.00 N+0 HETATM 117 C UNK 0 -4.170 -7.375 -0.551 0.00 0.00 C+0 HETATM 118 C UNK 0 -4.161 -8.790 -1.052 0.00 0.00 C+0 HETATM 119 C UNK 0 -5.406 -9.557 -0.742 0.00 0.00 C+0 HETATM 120 C UNK 0 -5.489 -10.309 0.433 0.00 0.00 C+0 HETATM 121 C UNK 0 -6.618 -11.034 0.731 0.00 0.00 C+0 HETATM 122 C UNK 0 -7.709 -11.053 -0.109 0.00 0.00 C+0 HETATM 123 C UNK 0 -7.636 -10.316 -1.269 0.00 0.00 C+0 HETATM 124 C UNK 0 -6.502 -9.587 -1.567 0.00 0.00 C+0 HETATM 125 C UNK 0 -2.998 -6.636 -1.127 0.00 0.00 C+0 HETATM 126 O UNK 0 -3.095 -6.574 -2.419 0.00 0.00 O+0 HETATM 127 N UNK 0 -1.915 -6.048 -0.557 0.00 0.00 N+0 HETATM 128 C UNK 0 -0.690 -6.540 0.078 0.00 0.00 C+0 HETATM 129 C UNK 0 -0.540 -8.010 0.131 0.00 0.00 C+0 HETATM 130 C UNK 0 -0.441 -8.685 -1.224 0.00 0.00 C+0 HETATM 131 O UNK 0 -1.542 -8.629 0.915 0.00 0.00 O+0 HETATM 132 C UNK 0 0.476 -5.946 -0.614 0.00 0.00 C+0 HETATM 133 O UNK 0 0.506 -6.325 -1.877 0.00 0.00 O+0 HETATM 134 N UNK 0 1.493 -5.109 -0.229 0.00 0.00 N+0 HETATM 135 C UNK 0 2.803 -5.287 0.341 0.00 0.00 C+0 HETATM 136 C UNK 0 3.133 -6.618 0.907 0.00 0.00 C+0 HETATM 137 C UNK 0 2.355 -7.057 2.068 0.00 0.00 C+0 HETATM 138 N UNK 0 2.631 -8.380 2.555 0.00 0.00 N+0 HETATM 139 O UNK 0 1.497 -6.365 2.631 0.00 0.00 O+0 HETATM 140 C UNK 0 3.852 -4.761 -0.574 0.00 0.00 C+0 HETATM 141 O UNK 0 3.645 -4.826 -1.812 0.00 0.00 O+0 HETATM 142 N UNK 0 5.082 -4.185 -0.152 0.00 0.00 N+0 HETATM 143 C UNK 0 5.635 -4.209 1.153 0.00 0.00 C+0 HETATM 144 C UNK 0 6.854 -5.125 1.214 0.00 0.00 C+0 HETATM 145 O UNK 0 7.774 -4.589 0.296 0.00 0.00 O+0 HETATM 146 C UNK 0 5.947 -2.885 1.753 0.00 0.00 C+0 HETATM 147 O UNK 0 6.759 -2.996 2.747 0.00 0.00 O+0 HETATM 148 O UNK 0 5.450 -1.758 1.316 0.00 0.00 O+0 HETATM 149 C UNK 0 5.628 -0.719 0.470 0.00 0.00 C+0 HETATM 150 C UNK 0 5.004 -0.906 -0.912 0.00 0.00 C+0 HETATM 151 H UNK 0 17.966 -0.713 -1.809 0.00 0.00 H+0 HETATM 152 H UNK 0 17.825 -1.733 -3.253 0.00 0.00 H+0 HETATM 153 H UNK 0 16.378 -0.832 -2.747 0.00 0.00 H+0 HETATM 154 H UNK 0 17.702 -2.911 -0.962 0.00 0.00 H+0 HETATM 155 H UNK 0 16.601 -3.386 -2.279 0.00 0.00 H+0 HETATM 156 H UNK 0 15.690 -2.934 0.254 0.00 0.00 H+0 HETATM 157 H UNK 0 16.193 -1.307 -0.063 0.00 0.00 H+0 HETATM 158 H UNK 0 14.612 -0.776 -1.728 0.00 0.00 H+0 HETATM 159 H UNK 0 12.525 -1.594 -1.725 0.00 0.00 H+0 HETATM 160 H UNK 0 14.844 -4.435 -1.011 0.00 0.00 H+0 HETATM 161 H UNK 0 14.492 -6.305 0.448 0.00 0.00 H+0 HETATM 162 H UNK 0 12.389 -6.566 1.693 0.00 0.00 H+0 HETATM 163 H UNK 0 10.627 -4.799 1.482 0.00 0.00 H+0 HETATM 164 H UNK 0 9.959 -2.651 0.928 0.00 0.00 H+0 HETATM 165 H UNK 0 10.639 -1.970 -1.911 0.00 0.00 H+0 HETATM 166 H UNK 0 8.323 -1.570 1.072 0.00 0.00 H+0 HETATM 167 H UNK 0 6.966 0.446 -0.697 0.00 0.00 H+0 HETATM 168 H UNK 0 9.792 3.051 2.261 0.00 0.00 H+0 HETATM 169 H UNK 0 8.841 1.930 3.245 0.00 0.00 H+0 HETATM 170 H UNK 0 10.089 1.249 2.198 0.00 0.00 H+0 HETATM 171 H UNK 0 10.523 2.257 0.030 0.00 0.00 H+0 HETATM 172 H UNK 0 9.082 5.403 -1.276 0.00 0.00 H+0 HETATM 173 H UNK 0 9.807 6.521 -3.257 0.00 0.00 H+0 HETATM 174 H UNK 0 11.030 6.448 -5.346 0.00 0.00 H+0 HETATM 175 H UNK 0 11.891 3.005 -4.465 0.00 0.00 H+0 HETATM 176 H UNK 0 11.152 1.870 -2.415 0.00 0.00 H+0 HETATM 177 H UNK 0 5.324 3.703 -0.258 0.00 0.00 H+0 HETATM 178 H UNK 0 5.589 5.000 1.630 0.00 0.00 H+0 HETATM 179 H UNK 0 7.605 4.293 2.231 0.00 0.00 H+0 HETATM 180 H UNK 0 8.523 4.994 0.911 0.00 0.00 H+0 HETATM 181 H UNK 0 8.952 5.962 3.030 0.00 0.00 H+0 HETATM 182 H UNK 0 5.968 6.503 3.355 0.00 0.00 H+0 HETATM 183 H UNK 0 7.255 5.762 4.449 0.00 0.00 H+0 HETATM 184 H UNK 0 7.248 7.497 4.079 0.00 0.00 H+0 HETATM 185 H UNK 0 8.322 8.475 2.550 0.00 0.00 H+0 HETATM 186 H UNK 0 7.838 7.868 0.945 0.00 0.00 H+0 HETATM 187 H UNK 0 9.516 7.577 1.609 0.00 0.00 H+0 HETATM 188 H UNK 0 5.710 8.442 0.270 0.00 0.00 H+0 HETATM 189 H UNK 0 3.468 8.521 -0.255 0.00 0.00 H+0 HETATM 190 H UNK 0 3.867 7.607 2.627 0.00 0.00 H+0 HETATM 191 H UNK 0 2.332 8.242 1.937 0.00 0.00 H+0 HETATM 192 H UNK 0 5.920 8.852 2.609 0.00 0.00 H+0 HETATM 193 H UNK 0 6.948 11.015 3.014 0.00 0.00 H+0 HETATM 194 H UNK 0 5.702 13.038 2.673 0.00 0.00 H+0 HETATM 195 H UNK 0 3.334 12.916 1.902 0.00 0.00 H+0 HETATM 196 H UNK 0 2.263 10.758 1.503 0.00 0.00 H+0 HETATM 197 H UNK 0 1.738 5.787 -1.516 0.00 0.00 H+0 HETATM 198 H UNK 0 0.028 7.272 0.318 0.00 0.00 H+0 HETATM 199 H UNK 0 1.381 9.271 -0.007 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.892 9.579 -1.911 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.091 9.175 -0.091 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.263 10.627 -0.644 0.00 0.00 H+0 HETATM 203 H UNK 0 1.821 9.934 -2.209 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.184 7.691 -2.535 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.425 6.761 0.210 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.336 7.322 -2.073 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.858 7.084 -0.325 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.262 10.723 -1.464 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.933 9.613 -2.688 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.993 3.304 -0.117 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.192 5.036 0.633 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.054 4.094 -0.503 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.080 3.007 -1.487 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.711 5.627 -1.877 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.008 -0.133 0.426 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.780 1.645 -1.660 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.830 -0.132 -1.746 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.342 0.735 -2.003 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.157 -0.696 -0.795 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.402 1.198 1.172 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.986 2.877 -0.122 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.982 1.507 0.310 0.00 0.00 H+0 HETATM 223 H UNK 0 -9.333 2.681 -2.503 0.00 0.00 H+0 HETATM 224 H UNK 0 -10.898 3.132 -4.094 0.00 0.00 H+0 HETATM 225 H UNK 0 -12.816 2.323 -5.254 0.00 0.00 H+0 HETATM 226 H UNK 0 -14.409 0.931 -3.948 0.00 0.00 H+0 HETATM 227 H UNK 0 -12.160 -0.282 -2.720 0.00 0.00 H+0 HETATM 228 H UNK 0 -13.754 -0.208 -1.919 0.00 0.00 H+0 HETATM 229 H UNK 0 -13.085 2.223 -1.286 0.00 0.00 H+0 HETATM 230 H UNK 0 -11.453 -0.257 -0.282 0.00 0.00 H+0 HETATM 231 H UNK 0 -12.350 0.288 1.785 0.00 0.00 H+0 HETATM 232 H UNK 0 -14.376 1.643 1.807 0.00 0.00 H+0 HETATM 233 H UNK 0 -13.804 2.730 0.443 0.00 0.00 H+0 HETATM 234 H UNK 0 -11.878 3.389 1.908 0.00 0.00 H+0 HETATM 235 H UNK 0 -12.622 2.412 3.218 0.00 0.00 H+0 HETATM 236 H UNK 0 -13.853 4.263 3.737 0.00 0.00 H+0 HETATM 237 H UNK 0 -14.754 4.024 2.222 0.00 0.00 H+0 HETATM 238 H UNK 0 -13.351 5.119 2.262 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.421 -1.341 3.222 0.00 0.00 H+0 HETATM 240 H UNK 0 -6.714 -1.357 3.748 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.572 -2.880 3.584 0.00 0.00 H+0 HETATM 242 H UNK 0 -9.600 -1.964 1.696 0.00 0.00 H+0 HETATM 243 H UNK 0 -9.892 -2.490 -1.744 0.00 0.00 H+0 HETATM 244 H UNK 0 -11.548 -3.836 -2.903 0.00 0.00 H+0 HETATM 245 H UNK 0 -14.051 -5.362 -1.830 0.00 0.00 H+0 HETATM 246 H UNK 0 -12.458 -5.814 0.751 0.00 0.00 H+0 HETATM 247 H UNK 0 -10.755 -4.489 1.925 0.00 0.00 H+0 HETATM 248 H UNK 0 -5.460 -4.678 -0.558 0.00 0.00 H+0 HETATM 249 H UNK 0 -5.861 -4.404 2.184 0.00 0.00 H+0 HETATM 250 H UNK 0 -7.942 -5.260 2.232 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.822 -6.395 3.001 0.00 0.00 H+0 HETATM 252 H UNK 0 -7.021 -7.996 1.208 0.00 0.00 H+0 HETATM 253 H UNK 0 -9.224 -8.622 1.560 0.00 0.00 H+0 HETATM 254 H UNK 0 -8.435 -8.046 3.034 0.00 0.00 H+0 HETATM 255 H UNK 0 -9.701 -6.964 2.236 0.00 0.00 H+0 HETATM 256 H UNK 0 -9.006 -6.136 -0.243 0.00 0.00 H+0 HETATM 257 H UNK 0 -8.854 -7.875 -0.332 0.00 0.00 H+0 HETATM 258 H UNK 0 -7.497 -6.934 -0.922 0.00 0.00 H+0 HETATM 259 H UNK 0 -4.140 -8.056 1.460 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.117 -6.934 -1.020 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.186 -8.702 -2.201 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.269 -9.367 -0.830 0.00 0.00 H+0 HETATM 263 H UNK 0 -4.661 -10.335 1.125 0.00 0.00 H+0 HETATM 264 H UNK 0 -6.700 -11.625 1.638 0.00 0.00 H+0 HETATM 265 H UNK 0 -8.594 -11.640 0.151 0.00 0.00 H+0 HETATM 266 H UNK 0 -8.502 -10.340 -1.913 0.00 0.00 H+0 HETATM 267 H UNK 0 -6.474 -9.016 -2.492 0.00 0.00 H+0 HETATM 268 H UNK 0 -1.892 -4.958 -0.562 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.740 -6.213 1.172 0.00 0.00 H+0 HETATM 270 H UNK 0 0.393 -8.274 0.646 0.00 0.00 H+0 HETATM 271 H UNK 0 -0.947 -8.171 -2.030 0.00 0.00 H+0 HETATM 272 H UNK 0 0.641 -8.843 -1.495 0.00 0.00 H+0 HETATM 273 H UNK 0 -0.842 -9.711 -1.088 0.00 0.00 H+0 HETATM 274 H UNK 0 -1.212 -9.431 1.363 0.00 0.00 H+0 HETATM 275 H UNK 0 1.286 -4.038 -0.439 0.00 0.00 H+0 HETATM 276 H UNK 0 2.898 -4.558 1.243 0.00 0.00 H+0 HETATM 277 H UNK 0 2.893 -7.383 0.098 0.00 0.00 H+0 HETATM 278 H UNK 0 4.238 -6.788 1.048 0.00 0.00 H+0 HETATM 279 H UNK 0 2.251 -9.229 2.068 0.00 0.00 H+0 HETATM 280 H UNK 0 3.211 -8.540 3.405 0.00 0.00 H+0 HETATM 281 H UNK 0 5.670 -3.678 -0.889 0.00 0.00 H+0 HETATM 282 H UNK 0 4.866 -4.695 1.831 0.00 0.00 H+0 HETATM 283 H UNK 0 7.240 -5.143 2.232 0.00 0.00 H+0 HETATM 284 H UNK 0 6.541 -6.114 0.889 0.00 0.00 H+0 HETATM 285 H UNK 0 8.422 -5.302 -0.013 0.00 0.00 H+0 HETATM 286 H UNK 0 4.983 0.144 0.895 0.00 0.00 H+0 HETATM 287 H UNK 0 4.574 0.046 -1.305 0.00 0.00 H+0 HETATM 288 H UNK 0 5.731 -1.275 -1.656 0.00 0.00 H+0 HETATM 289 H UNK 0 4.152 -1.618 -0.824 0.00 0.00 H+0 CONECT 1 2 151 152 153 CONECT 2 1 3 154 155 CONECT 3 2 4 156 157 CONECT 4 3 5 158 CONECT 5 4 6 159 CONECT 6 5 7 11 CONECT 7 6 8 160 CONECT 8 7 9 161 CONECT 9 8 10 162 CONECT 10 9 11 163 CONECT 11 10 12 6 CONECT 12 11 13 164 CONECT 13 12 14 165 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 166 CONECT 17 16 18 149 167 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 CONECT 21 20 168 169 170 CONECT 22 20 23 31 CONECT 23 22 24 171 CONECT 24 23 25 30 CONECT 25 24 26 172 CONECT 26 25 27 173 CONECT 27 26 28 29 CONECT 28 27 174 CONECT 29 27 30 175 CONECT 30 29 24 176 CONECT 31 22 32 33 CONECT 32 31 CONECT 33 31 34 177 CONECT 34 33 35 39 178 CONECT 35 34 36 179 180 CONECT 36 35 37 38 181 CONECT 37 36 182 183 184 CONECT 38 36 185 186 187 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 188 CONECT 42 41 43 50 189 CONECT 43 42 44 190 191 CONECT 44 43 45 49 CONECT 45 44 46 192 CONECT 46 45 47 193 CONECT 47 46 48 194 CONECT 48 47 49 195 CONECT 49 48 44 196 CONECT 50 42 51 52 CONECT 51 50 CONECT 52 50 53 197 CONECT 53 52 54 57 198 CONECT 54 53 55 56 199 CONECT 55 54 200 201 202 CONECT 56 54 203 CONECT 57 53 58 59 CONECT 58 57 CONECT 59 57 60 204 CONECT 60 59 61 65 205 CONECT 61 60 62 206 207 CONECT 62 61 63 64 CONECT 63 62 208 209 CONECT 64 62 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 210 CONECT 68 67 69 71 211 CONECT 69 68 70 212 213 CONECT 70 69 214 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 76 215 CONECT 75 74 216 217 218 CONECT 76 74 77 93 219 CONECT 77 76 78 220 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 221 222 CONECT 81 80 82 223 CONECT 82 81 83 87 CONECT 83 82 84 224 CONECT 84 83 85 225 CONECT 85 84 86 226 CONECT 86 85 87 227 228 CONECT 87 86 88 82 229 CONECT 88 87 89 230 CONECT 89 88 90 231 CONECT 90 89 91 232 233 CONECT 91 90 92 234 235 CONECT 92 91 236 237 238 CONECT 93 76 94 95 CONECT 94 93 CONECT 95 93 96 97 CONECT 96 95 239 240 241 CONECT 97 95 98 106 CONECT 98 97 99 242 CONECT 99 98 100 105 CONECT 100 99 101 243 CONECT 101 100 102 244 CONECT 102 101 103 104 CONECT 103 102 245 CONECT 104 102 105 246 CONECT 105 104 99 247 CONECT 106 97 107 108 CONECT 107 106 CONECT 108 106 109 248 CONECT 109 108 110 114 249 CONECT 110 109 111 250 251 CONECT 111 110 112 113 252 CONECT 112 111 253 254 255 CONECT 113 111 256 257 258 CONECT 114 109 115 116 CONECT 115 114 CONECT 116 114 117 259 CONECT 117 116 118 125 260 CONECT 118 117 119 261 262 CONECT 119 118 120 124 CONECT 120 119 121 263 CONECT 121 120 122 264 CONECT 122 121 123 265 CONECT 123 122 124 266 CONECT 124 123 119 267 CONECT 125 117 126 127 CONECT 126 125 CONECT 127 125 128 268 CONECT 128 127 129 132 269 CONECT 129 128 130 131 270 CONECT 130 129 271 272 273 CONECT 131 129 274 CONECT 132 128 133 134 CONECT 133 132 CONECT 134 132 135 275 CONECT 135 134 136 140 276 CONECT 136 135 137 277 278 CONECT 137 136 138 139 CONECT 138 137 279 280 CONECT 139 137 CONECT 140 135 141 142 CONECT 141 140 CONECT 142 140 143 281 CONECT 143 142 144 146 282 CONECT 144 143 145 283 284 CONECT 145 144 285 CONECT 146 143 147 148 CONECT 147 146 CONECT 148 146 149 CONECT 149 148 150 17 286 CONECT 150 149 287 288 289 CONECT 151 1 CONECT 152 1 CONECT 153 1 CONECT 154 2 CONECT 155 2 CONECT 156 3 CONECT 157 3 CONECT 158 4 CONECT 159 5 CONECT 160 7 CONECT 161 8 CONECT 162 9 CONECT 163 10 CONECT 164 12 CONECT 165 13 CONECT 166 16 CONECT 167 17 CONECT 168 21 CONECT 169 21 CONECT 170 21 CONECT 171 23 CONECT 172 25 CONECT 173 26 CONECT 174 28 CONECT 175 29 CONECT 176 30 CONECT 177 33 CONECT 178 34 CONECT 179 35 CONECT 180 35 CONECT 181 36 CONECT 182 37 CONECT 183 37 CONECT 184 37 CONECT 185 38 CONECT 186 38 CONECT 187 38 CONECT 188 41 CONECT 189 42 CONECT 190 43 CONECT 191 43 CONECT 192 45 CONECT 193 46 CONECT 194 47 CONECT 195 48 CONECT 196 49 CONECT 197 52 CONECT 198 53 CONECT 199 54 CONECT 200 55 CONECT 201 55 CONECT 202 55 CONECT 203 56 CONECT 204 59 CONECT 205 60 CONECT 206 61 CONECT 207 61 CONECT 208 63 CONECT 209 63 CONECT 210 67 CONECT 211 68 CONECT 212 69 CONECT 213 69 CONECT 214 70 CONECT 215 74 CONECT 216 75 CONECT 217 75 CONECT 218 75 CONECT 219 76 CONECT 220 77 CONECT 221 80 CONECT 222 80 CONECT 223 81 CONECT 224 83 CONECT 225 84 CONECT 226 85 CONECT 227 86 CONECT 228 86 CONECT 229 87 CONECT 230 88 CONECT 231 89 CONECT 232 90 CONECT 233 90 CONECT 234 91 CONECT 235 91 CONECT 236 92 CONECT 237 92 CONECT 238 92 CONECT 239 96 CONECT 240 96 CONECT 241 96 CONECT 242 98 CONECT 243 100 CONECT 244 101 CONECT 245 103 CONECT 246 104 CONECT 247 105 CONECT 248 108 CONECT 249 109 CONECT 250 110 CONECT 251 110 CONECT 252 111 CONECT 253 112 CONECT 254 112 CONECT 255 112 CONECT 256 113 CONECT 257 113 CONECT 258 113 CONECT 259 116 CONECT 260 117 CONECT 261 118 CONECT 262 118 CONECT 263 120 CONECT 264 121 CONECT 265 122 CONECT 266 123 CONECT 267 124 CONECT 268 127 CONECT 269 128 CONECT 270 129 CONECT 271 130 CONECT 272 130 CONECT 273 130 CONECT 274 131 CONECT 275 134 CONECT 276 135 CONECT 277 136 CONECT 278 136 CONECT 279 138 CONECT 280 138 CONECT 281 142 CONECT 282 143 CONECT 283 144 CONECT 284 144 CONECT 285 145 CONECT 286 149 CONECT 287 150 CONECT 288 150 CONECT 289 150 MASTER 0 0 0 0 0 0 0 0 289 0 590 0 END SMILES for NP0013765 (Mohangamide A)[H]OC1=C([H])C([H])=C(\C([H])=C2\N(C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(=C(\[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C(\[H])=C3\C([H])=C([H])N([H])C([H])([H])[C@@]3([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C([H])=C1[H] INCHI for NP0013765 (Mohangamide A)InChI=1S/C107H139N17O26/c1-13-15-19-31-70-32-25-26-33-71(70)39-45-88(133)119-92-64(9)149-106(147)82(58-125)117-96(137)80(55-86(108)131)115-102(143)90(62(7)127)121-99(140)79(52-67-29-23-18-24-30-67)112-95(136)77(50-61(5)6)114-101(142)85(54-69-37-43-75(130)44-38-69)124(12)105(146)93(120-89(134)46-40-72-47-48-110-57-73(72)34-20-16-14-2)65(10)150-107(148)83(59-126)118-97(138)81(56-87(109)132)116-103(144)91(63(8)128)122-98(139)78(51-66-27-21-17-22-28-66)111-94(135)76(49-60(3)4)113-100(141)84(123(11)104(92)145)53-68-35-41-74(129)42-36-68/h17-45,47-48,53-54,60-65,73,76-83,90-93,110,125-130H,13-16,46,49-52,55-59H2,1-12H3,(H2,108,131)(H2,109,132)(H,111,135)(H,112,136)(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,117,137)(H,118,138)(H,119,133)(H,120,134)(H,121,140)(H,122,139)/b31-19-,34-20-,45-39+,72-40-,84-53+,85-54+/t62-,63-,64+,65+,73+,76-,77-,78+,79+,80-,81-,82-,83-,90-,91-,92-,93-/m0/s1 3D Structure for NP0013765 (Mohangamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C107H139N17O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2079.3820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2078.00772 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-1,2,3,4-tetrahydropyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-N-[(3S,6S,9S,12R,15S,18E,21S,22R,25S,28S,31S,34R,37S,40E,43S,44R)-12,34-dibenzyl-6,28-bis(carbamoylmethyl)-9,31-bis[(1S)-1-hydroxyethyl]-3,25-bis(hydroxymethyl)-18,40-bis[(4-hydroxyphenyl)methylidene]-19,22,41,44-tetramethyl-15,37-bis(2-methylpropyl)-2,5,8,11,14,17,20,24,27,30,33,36,39,42-tetradecaoxo-43-{3-[(3S,4E)-3-[(1Z)-pent-1-en-1-yl]-2,3-dihydro-1H-pyridin-4-ylidene]propanamido}-1,23-dioxa-4,7,10,13,16,19,26,29,32,35,38,41-dodecaazacyclotetratetracontan-21-yl]-3-{2-[(1Z)-pent-1-en-1-yl]phenyl}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC\C=C/[C@@H]1CNC=C\C1=C\CC(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)\C(=C/C2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC(=O)\C=C\C2=CC=CC=C2\C=C/CCC)[C@@H](C)OC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)\C(=C/C2=CC=C(O)C=C2)N(C)C1=O)[C@H](C)O)[C@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C107H139N17O26/c1-13-15-19-31-70-32-25-26-33-71(70)39-45-88(133)119-92-64(9)149-106(147)82(58-125)117-96(137)80(55-86(108)131)115-102(143)90(62(7)127)121-99(140)79(52-67-29-23-18-24-30-67)112-95(136)77(50-61(5)6)114-101(142)85(54-69-37-43-75(130)44-38-69)124(12)105(146)93(120-89(134)46-40-72-47-48-110-57-73(72)34-20-16-14-2)65(10)150-107(148)83(59-126)118-97(138)81(56-87(109)132)116-103(144)91(63(8)128)122-98(139)78(51-66-27-21-17-22-28-66)111-94(135)76(49-60(3)4)113-100(141)84(123(11)104(92)145)53-68-35-41-74(129)42-36-68/h17-45,47-48,53-54,60-65,73,76-83,90-93,110,125-130H,13-16,46,49-52,55-59H2,1-12H3,(H2,108,131)(H2,109,132)(H,111,135)(H,112,136)(H,113,141)(H,114,142)(H,115,143)(H,116,144)(H,117,137)(H,118,138)(H,119,133)(H,120,134)(H,121,140)(H,122,139)/b31-19-,34-20-,45-39+,72-40-,84-53+,85-54+/t62-,63-,64+,65+,73+,76-,77-,78+,79+,80-,81-,82-,83-,90-,91-,92-,93-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NFKJWNZPLBEZNG-BMVAUADASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020219 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34485667 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588740 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
