Showing NP-Card for Divamide B (NP0017434)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:09:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:25:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017434 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Divamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Divamide B is found in Prochloron didemni. Based on a literature review very few articles have been published on [(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-8-oxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaen-44-yl]-C-hydroxycarbonimidoyl}-3-carboxypropyl]trimethylazanium. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017434 (Divamide B)
Mrv1652307042107263D
260264 0 0 0 0 999 V2000
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M CHG 1 111 1
M END
3D MOL for NP0017434 (Divamide B)
RDKit 3D
260264 0 0 0 0 0 0 0 0999 V2000
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6.3382 4.1475 -5.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5718 1.2564 -5.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 3.2106 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 4.8890 -5.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 5.9152 -3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5141 6.6477 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 5.3525 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4828 -0.4613 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 2.2057 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 0.1600 4.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 0.2191 3.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 1.4162 4.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6947 -1.7600 3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7320 -2.8234 5.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 -4.4795 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9519 -1.3135 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4534 -2.5147 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2088 -0.2095 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7687 -1.8739 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5422 -2.4201 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3182 -3.6415 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0080 -4.0909 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4080 -4.0674 5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3073 0.9720 3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3205 0.0655 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2781 -0.7997 3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0016 1.5410 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2744 1.9429 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0135 2.1972 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7267 -0.4237 5.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9554 1.1258 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0209 -0.4231 4.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 -2.4256 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 -2.6747 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 0.9490 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1163 -0.0341 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8275 -1.5352 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 0.1302 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
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126258 1 0
129259 1 0
130260 1 0
M CHG 1 111 1
M END
3D SDF for NP0017434 (Divamide B)
Mrv1652307042107263D
260264 0 0 0 0 999 V2000
-5.2777 9.2919 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5902 7.9733 -1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9326 7.4880 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9490 8.5325 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 6.1180 0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3190 5.2405 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0108 4.2697 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 4.4608 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 3.0206 0.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8646 1.9153 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 2.8113 2.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 1.5880 2.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 1.3738 4.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 0.4813 2.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3617 0.3462 3.2727 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5524 -0.3393 2.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1683 -0.9605 3.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0858 -0.3608 1.5289 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7120 0.9547 1.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2014 0.8289 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8681 1.3848 2.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.4303 -2.6884 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1388 -4.6184 0.5701 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5331 -5.8492 1.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3944 -4.4038 -2.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1132 -5.0516 -2.1036 N 0 0 1 0 0 0 0 0 0 0 0 0
0.9001 -4.1937 -2.6956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5890 -4.8455 -3.8559 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0326 -5.2139 -3.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9139 -3.9860 -3.4388 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1085 -4.1816 -4.3110 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.3966 -1.0108 -3.2015 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4476 -0.3473 -4.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 0.9365 -4.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 1.1313 -3.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 2.2062 -4.6314 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7714 2.1042 -5.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9466 3.4451 -6.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9577 1.7500 -4.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 3.1768 -3.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 4.0828 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 4.2746 -1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8935 4.8626 -4.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6128 4.2176 -4.1718 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 4.3574 -3.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 3.2434 -2.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 5.6183 -2.8533 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2555 6.5927 -4.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9063 5.9474 -5.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1583 6.4526 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3913 1.2041 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 0.3725 1.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4422 1.1372 2.1820 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 0.6708 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 0.9238 1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 -0.1205 3.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2958 0.2993 4.4159 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5814 -0.2347 5.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.5105 3.6057 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -2.5507 3.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6368 -2.7623 1.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -3.5319 3.8596 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5976 -3.3336 5.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 -3.8517 3.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0713 -3.4672 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 -4.3631 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 -2.0802 1.4486 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8654 -1.8733 1.5901 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4464 -0.9081 2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7307 -0.1377 3.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9187 -0.7773 2.4908 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6379 -2.0468 2.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3678 -3.2090 3.1655 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5939 -3.1374 4.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8640 -3.2037 5.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4245 0.1422 3.4305 N 0 3 1 0 0 4 0 0 0 0 0 0
11.8896 0.0715 3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1681 1.5343 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9805 0.0573 4.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1433 -2.0055 -0.0302 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7334 -0.3344 -0.5292 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1830 -0.1068 -2.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.5045 -0.8399 2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.5864 -2.8649 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5797 -3.0907 1.7631 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2403 5.9314 1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3476 5.4121 2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4648 -3.1866 -3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7843 -3.7330 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2065 -4.3088 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9903 -5.3692 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5632 -4.1731 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2733 -3.9420 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1638 -6.5132 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 -4.6563 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 -6.2656 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3468 -6.3150 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5677 -8.4303 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 -7.2144 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -3.5385 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -3.4275 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 -4.9804 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 -5.3672 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 -3.2734 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6220 -3.8752 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -5.8125 -4.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 -4.2240 -4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 -5.9292 -4.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -5.7985 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 -3.9484 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -3.1225 -3.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -5.2567 -4.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 -5.7163 -6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1619 -3.8283 -3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8180 -1.6711 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 -1.0545 -4.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 2.7593 -5.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 1.3790 -6.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9473 3.8634 -6.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6244 3.3632 -7.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3382 4.1475 -5.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5718 1.2564 -5.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 3.2106 -3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 4.8890 -5.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 5.9152 -3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 3.5476 -5.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 5.4134 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 6.8356 -4.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 5.7908 -4.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7773 8.7729 -3.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 6.6477 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 5.3525 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4978 3.7743 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 3.9080 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 1.0099 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 1.6447 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 1.6928 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 0.1217 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -0.4613 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 2.2057 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 0.1600 4.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 0.2191 3.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 1.4162 4.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 -0.2479 6.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 -1.7600 3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -4.5473 3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5531 -2.7793 5.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7613 -4.3125 5.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -2.8234 5.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 -4.4795 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9519 -1.3135 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4534 -2.5147 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2088 -0.2095 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7687 -1.8739 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5422 -2.4201 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3182 -3.6415 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0080 -4.0909 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4080 -4.0674 5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3073 0.9720 3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3205 0.0655 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2781 -0.7997 3.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0016 1.5410 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2744 1.9429 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0135 2.1972 3.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7267 -0.4237 5.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9554 1.1258 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0209 -0.4231 4.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 -2.4256 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 -2.6747 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 0.9490 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1163 -0.0341 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8275 -1.5352 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 0.1302 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 -1.8054 4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 -3.2159 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 -2.5260 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -1.1906 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 -1.3935 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2091 -1.0778 4.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1967 -2.4366 3.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8535 -2.3565 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 -2.7007 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 6.4032 2.4111 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
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24 25 2 0 0 0 0
24 26 1 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 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 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
72 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 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
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
90 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
105111 1 0 0 0 0
111112 1 1 0 0 0
111113 1 0 0 0 0
111114 1 0 0 0 0
101115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
86119 1 0 0 0 0
119120 2 0 0 0 0
119121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
122127 1 0 0 0 0
127128 2 0 0 0 0
127129 1 0 0 0 0
81130 1 0 0 0 0
130131 1 0 0 0 0
131132 2 0 0 0 0
131 5 1 0 0 0 0
125 14 1 0 0 0 0
30 26 1 0 0 0 0
129 43 1 0 0 0 0
117 57 1 0 0 0 0
1133 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
2136 1 0 0 0 0
2137 1 0 0 0 0
3138 1 1 0 0 0
4139 1 0 0 0 0
4140 1 0 0 0 0
4141 1 0 0 0 0
5142 1 6 0 0 0
6143 1 0 0 0 0
9144 1 1 0 0 0
10145 1 0 0 0 0
10146 1 0 0 0 0
10147 1 0 0 0 0
11148 1 0 0 0 0
14149 1 6 0 0 0
15150 1 0 0 0 0
18151 1 6 0 0 0
19152 1 6 0 0 0
20153 1 0 0 0 0
20154 1 0 0 0 0
20155 1 0 0 0 0
21156 1 0 0 0 0
21157 1 0 0 0 0
22158 1 0 0 0 0
22159 1 0 0 0 0
22160 1 0 0 0 0
23161 1 0 0 0 0
26162 1 1 0 0 0
27163 1 0 0 0 0
27164 1 0 0 0 0
28165 1 0 0 0 0
28166 1 0 0 0 0
29167 1 0 0 0 0
29168 1 0 0 0 0
33169 1 0 0 0 0
33170 1 0 0 0 0
34171 1 0 0 0 0
37172 1 6 0 0 0
38173 1 0 0 0 0
38174 1 0 0 0 0
39175 1 0 0 0 0
40176 1 0 0 0 0
43177 1 6 0 0 0
44178 1 0 0 0 0
44179 1 0 0 0 0
45180 1 0 0 0 0
46181 1 0 0 0 0
46182 1 0 0 0 0
47183 1 0 0 0 0
47184 1 0 0 0 0
48185 1 0 0 0 0
48186 1 0 0 0 0
49187 1 0 0 0 0
49188 1 0 0 0 0
50189 1 6 0 0 0
53190 1 0 0 0 0
54191 1 0 0 0 0
57192 1 1 0 0 0
58193 1 0 0 0 0
61194 1 6 0 0 0
62195 1 6 0 0 0
63196 1 0 0 0 0
63197 1 0 0 0 0
63198 1 0 0 0 0
64199 1 0 0 0 0
65200 1 0 0 0 0
68201 1 0 0 0 0
68202 1 0 0 0 0
69203 1 0 0 0 0
72204 1 1 0 0 0
73205 1 6 0 0 0
74206 1 0 0 0 0
77207 1 0 0 0 0
78208 1 0 0 0 0
81209 1 1 0 0 0
82210 1 0 0 0 0
82211 1 0 0 0 0
84212 1 6 0 0 0
85213 1 0 0 0 0
85214 1 0 0 0 0
85215 1 0 0 0 0
86216 1 6 0 0 0
87217 1 0 0 0 0
90218 1 1 0 0 0
91219 1 0 0 0 0
91220 1 0 0 0 0
92221 1 0 0 0 0
93222 1 0 0 0 0
96223 1 1 0 0 0
97224 1 0 0 0 0
97225 1 0 0 0 0
97226 1 0 0 0 0
98227 1 0 0 0 0
101228 1 1 0 0 0
102229 1 0 0 0 0
105230 1 6 0 0 0
106231 1 0 0 0 0
106232 1 0 0 0 0
107233 1 0 0 0 0
107234 1 0 0 0 0
110235 1 0 0 0 0
112236 1 0 0 0 0
112237 1 0 0 0 0
112238 1 0 0 0 0
113239 1 0 0 0 0
113240 1 0 0 0 0
113241 1 0 0 0 0
114242 1 0 0 0 0
114243 1 0 0 0 0
114244 1 0 0 0 0
115245 1 0 0 0 0
115246 1 0 0 0 0
117247 1 6 0 0 0
118248 1 0 0 0 0
118249 1 0 0 0 0
118250 1 0 0 0 0
121251 1 0 0 0 0
122252 1 1 0 0 0
123253 1 0 0 0 0
123254 1 0 0 0 0
125255 1 6 0 0 0
126256 1 0 0 0 0
126257 1 0 0 0 0
126258 1 0 0 0 0
129259 1 0 0 0 0
130260 1 0 0 0 0
M CHG 1 111 1
M END
> <DATABASE_ID>
NP0017434
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@]3([H])C(=O)N([H])[C@]4([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N5C([H])([H])C([H])([H])C([H])([H])[C@@]5([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C4([H])[H])[C@@]([H])(SC1([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC3([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H127N21O29S3/c1-14-33(3)53-72(120)90-47-32-132-39(9)57-77(125)91-46-31-131-38(8)56(75(123)84-36(6)62(110)93-53)96-73(121)54(34(4)15-2)94-69(117)48-20-18-24-99(48)51(105)27-82-63(111)43(28-101)88-64(112)42(86-67(46)115)25-80-23-17-16-19-41(78(126)127)85-76(124)58(97-74(122)55(37(7)103)92-50(104)26-81-71(119)59(98-68(47)116)60(108)79(128)129)40(10)130-30-45(89-70(118)49(100(11,12)13)21-22-52(106)107)66(114)83-35(5)61(109)87-44(29-102)65(113)95-57/h33-49,53-60,80,101-103,108H,14-32H2,1-13H3,(H20-,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,104,106,107,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-,56+,57+,58+,59-,60+/m0/s1
> <INCHI_KEY>
BXUPAXDHRCWPIU-CIDQOVMCSA-O
> <FORMULA>
C79H128N21O29S3
> <MOLECULAR_WEIGHT>
1932.19
> <EXACT_MASS>
1930.834347128
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
260
> <JCHEM_AVERAGE_POLARIZABILITY>
194.55128361361326
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-44-yl]carbamoyl}-3-carboxypropyl]trimethylazanium
> <JCHEM_LOGP>
-19.12012346374013
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.3989130406949197
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8137960430030353
> <JCHEM_PKA_STRONGEST_BASIC>
9.095282339584575
> <JCHEM_POLAR_SURFACE_AREA>
748.96
> <JCHEM_REFRACTIVITY>
474.37010000000026
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-44-yl]carbamoyl}-3-carboxypropyl]trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017434 (Divamide B)
RDKit 3D
260264 0 0 0 0 0 0 0 0999 V2000
-5.2777 9.2919 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5902 7.9733 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 7.4880 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9490 8.5325 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 6.1180 0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3190 5.2405 -0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0108 4.2697 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2670 4.4608 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 3.0206 0.9390 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8646 1.9153 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 2.8113 2.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 1.5880 2.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 1.3738 4.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 0.4813 2.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3617 0.3462 3.2727 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5524 -0.3393 2.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1683 -0.9605 3.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0858 -0.3608 1.5289 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7120 0.9547 1.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2014 0.8289 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8681 1.3848 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
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97226 1 0
98227 1 0
101228 1 1
102229 1 0
105230 1 6
106231 1 0
106232 1 0
107233 1 0
107234 1 0
110235 1 0
112236 1 0
112237 1 0
112238 1 0
113239 1 0
113240 1 0
113241 1 0
114242 1 0
114243 1 0
114244 1 0
115245 1 0
115246 1 0
117247 1 6
118248 1 0
118249 1 0
118250 1 0
121251 1 0
122252 1 1
123253 1 0
123254 1 0
125255 1 6
126256 1 0
126257 1 0
126258 1 0
129259 1 0
130260 1 0
M CHG 1 111 1
M END
PDB for NP0017434 (Divamide B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.278 9.292 -0.658 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.590 7.973 -1.036 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.933 7.488 0.224 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.949 8.533 0.665 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.252 6.118 0.010 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.319 5.240 -0.388 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.011 4.270 0.343 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.267 4.461 0.535 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.487 3.021 0.939 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.865 1.915 -0.056 0.00 0.00 C+0 HETATM 11 N UNK 0 -5.107 2.811 2.226 0.00 0.00 N+0 HETATM 12 C UNK 0 -5.377 1.588 2.864 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.853 1.374 4.013 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.223 0.481 2.349 0.00 0.00 C+0 HETATM 15 N UNK 0 -7.362 0.346 3.273 0.00 0.00 N+0 HETATM 16 C UNK 0 -8.552 -0.339 2.894 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.168 -0.961 3.802 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.086 -0.361 1.529 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.712 0.955 1.176 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.201 0.829 -0.281 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.868 1.385 2.004 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.661 1.587 3.455 0.00 0.00 C+0 HETATM 23 N UNK 0 -10.086 -1.446 1.457 0.00 0.00 N+0 HETATM 24 C UNK 0 -10.266 -2.248 0.302 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.430 -2.688 0.043 0.00 0.00 O+0 HETATM 26 C UNK 0 -9.189 -2.623 -0.646 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.477 -2.137 -2.047 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.726 -3.342 -2.908 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.143 -4.381 -1.883 0.00 0.00 C+0 HETATM 30 N UNK 0 -9.239 -4.085 -0.796 0.00 0.00 N+0 HETATM 31 C UNK 0 -8.492 -4.946 0.032 0.00 0.00 C+0 HETATM 32 O UNK 0 -9.030 -6.065 0.323 0.00 0.00 O+0 HETATM 33 C UNK 0 -7.139 -4.618 0.570 0.00 0.00 C+0 HETATM 34 N UNK 0 -6.533 -5.849 1.041 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.163 -6.183 0.854 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.619 -6.882 1.750 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.407 -5.734 -0.341 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.939 -6.540 -1.530 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.838 -7.893 -1.215 0.00 0.00 O+0 HETATM 40 N UNK 0 -3.023 -6.163 -0.178 0.00 0.00 N+0 HETATM 41 C UNK 0 -1.938 -5.321 0.061 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.057 -5.679 0.903 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.801 -4.031 -0.647 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.394 -4.404 -2.085 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.113 -5.052 -2.104 0.00 0.00 N+0 HETATM 46 C UNK 0 0.900 -4.194 -2.696 0.00 0.00 C+0 HETATM 47 C UNK 0 1.589 -4.846 -3.856 0.00 0.00 C+0 HETATM 48 C UNK 0 3.033 -5.214 -3.560 0.00 0.00 C+0 HETATM 49 C UNK 0 3.914 -3.986 -3.439 0.00 0.00 C+0 HETATM 50 C UNK 0 5.109 -4.182 -4.311 0.00 0.00 C+0 HETATM 51 C UNK 0 4.689 -4.067 -5.732 0.00 0.00 C+0 HETATM 52 O UNK 0 5.313 -3.269 -6.512 0.00 0.00 O+0 HETATM 53 O UNK 0 3.648 -4.773 -6.299 0.00 0.00 O+0 HETATM 54 N UNK 0 6.234 -3.329 -4.019 0.00 0.00 N+0 HETATM 55 C UNK 0 6.268 -1.938 -3.972 0.00 0.00 C+0 HETATM 56 O UNK 0 7.152 -1.312 -4.669 0.00 0.00 O+0 HETATM 57 C UNK 0 5.397 -1.011 -3.201 0.00 0.00 C+0 HETATM 58 N UNK 0 4.448 -0.347 -4.071 0.00 0.00 N+0 HETATM 59 C UNK 0 3.979 0.937 -4.171 0.00 0.00 C+0 HETATM 60 O UNK 0 2.748 1.131 -3.797 0.00 0.00 O+0 HETATM 61 C UNK 0 4.586 2.206 -4.631 0.00 0.00 C+0 HETATM 62 C UNK 0 5.771 2.104 -5.517 0.00 0.00 C+0 HETATM 63 C UNK 0 5.947 3.445 -6.231 0.00 0.00 C+0 HETATM 64 O UNK 0 6.958 1.750 -4.978 0.00 0.00 O+0 HETATM 65 N UNK 0 4.783 3.177 -3.573 0.00 0.00 N+0 HETATM 66 C UNK 0 3.793 4.083 -3.115 0.00 0.00 C+0 HETATM 67 O UNK 0 3.624 4.275 -1.886 0.00 0.00 O+0 HETATM 68 C UNK 0 2.894 4.863 -4.038 0.00 0.00 C+0 HETATM 69 N UNK 0 1.613 4.218 -4.172 0.00 0.00 N+0 HETATM 70 C UNK 0 0.483 4.357 -3.340 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.055 3.243 -2.988 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.124 5.618 -2.853 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.256 6.593 -4.048 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.906 5.947 -5.102 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.929 7.848 -3.676 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.521 8.635 -2.792 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.110 8.206 -4.346 0.00 0.00 O+0 HETATM 78 N UNK 0 0.547 6.250 -1.760 0.00 0.00 N+0 HETATM 79 C UNK 0 0.158 6.453 -0.433 0.00 0.00 C+0 HETATM 80 O UNK 0 0.102 7.660 0.027 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.221 5.463 0.600 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.456 4.076 0.100 0.00 0.00 C+0 HETATM 83 S UNK 0 -0.493 3.004 1.586 0.00 0.00 S+0 HETATM 84 C UNK 0 -0.674 1.288 1.049 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.391 1.204 -0.436 0.00 0.00 C+0 HETATM 86 C UNK 0 0.271 0.373 1.836 0.00 0.00 C+0 HETATM 87 N UNK 0 1.442 1.137 2.182 0.00 0.00 N+0 HETATM 88 C UNK 0 2.683 0.671 2.643 0.00 0.00 C+0 HETATM 89 O UNK 0 3.760 0.924 1.967 0.00 0.00 O+0 HETATM 90 C UNK 0 2.970 -0.121 3.869 0.00 0.00 C+0 HETATM 91 C UNK 0 4.296 0.299 4.416 0.00 0.00 C+0 HETATM 92 O UNK 0 4.581 -0.235 5.657 0.00 0.00 O+0 HETATM 93 N UNK 0 2.758 -1.510 3.606 0.00 0.00 N+0 HETATM 94 C UNK 0 3.566 -2.551 3.148 0.00 0.00 C+0 HETATM 95 O UNK 0 3.637 -2.762 1.859 0.00 0.00 O+0 HETATM 96 C UNK 0 4.409 -3.532 3.860 0.00 0.00 C+0 HETATM 97 C UNK 0 4.598 -3.334 5.317 0.00 0.00 C+0 HETATM 98 N UNK 0 5.650 -3.852 3.165 0.00 0.00 N+0 HETATM 99 C UNK 0 6.071 -3.467 1.903 0.00 0.00 C+0 HETATM 100 O UNK 0 6.195 -4.363 0.987 0.00 0.00 O+0 HETATM 101 C UNK 0 6.419 -2.080 1.449 0.00 0.00 C+0 HETATM 102 N UNK 0 7.865 -1.873 1.590 0.00 0.00 N+0 HETATM 103 C UNK 0 8.446 -0.908 2.407 0.00 0.00 C+0 HETATM 104 O UNK 0 7.731 -0.138 3.083 0.00 0.00 O+0 HETATM 105 C UNK 0 9.919 -0.777 2.491 0.00 0.00 C+0 HETATM 106 C UNK 0 10.638 -2.047 2.303 0.00 0.00 C+0 HETATM 107 C UNK 0 10.368 -3.209 3.166 0.00 0.00 C+0 HETATM 108 C UNK 0 10.594 -3.137 4.598 0.00 0.00 C+0 HETATM 109 O UNK 0 9.634 -3.014 5.394 0.00 0.00 O+0 HETATM 110 O UNK 0 11.864 -3.204 5.143 0.00 0.00 O+0 HETATM 111 N UNK 0 10.425 0.142 3.430 0.00 0.00 N+1 HETATM 112 C UNK 0 11.890 0.072 3.431 0.00 0.00 C+0 HETATM 113 C UNK 0 10.168 1.534 2.939 0.00 0.00 C+0 HETATM 114 C UNK 0 9.980 0.057 4.782 0.00 0.00 C+0 HETATM 115 C UNK 0 6.143 -2.006 -0.030 0.00 0.00 C+0 HETATM 116 S UNK 0 5.733 -0.334 -0.529 0.00 0.00 S+0 HETATM 117 C UNK 0 6.183 -0.107 -2.301 0.00 0.00 C+0 HETATM 118 C UNK 0 7.681 -0.440 -2.358 0.00 0.00 C+0 HETATM 119 C UNK 0 -0.512 -0.127 2.972 0.00 0.00 C+0 HETATM 120 O UNK 0 -0.787 0.747 3.870 0.00 0.00 O+0 HETATM 121 N UNK 0 -0.983 -1.433 3.174 0.00 0.00 N+0 HETATM 122 C UNK 0 -1.605 -2.301 2.211 0.00 0.00 C+0 HETATM 123 C UNK 0 -2.785 -1.701 1.524 0.00 0.00 C+0 HETATM 124 S UNK 0 -3.713 -0.648 2.686 0.00 0.00 S+0 HETATM 125 C UNK 0 -5.505 -0.840 2.399 0.00 0.00 C+0 HETATM 126 C UNK 0 -6.007 -1.734 3.532 0.00 0.00 C+0 HETATM 127 C UNK 0 -0.586 -2.865 1.271 0.00 0.00 C+0 HETATM 128 O UNK 0 0.580 -3.091 1.763 0.00 0.00 O+0 HETATM 129 N UNK 0 -0.790 -3.162 -0.075 0.00 0.00 N+0 HETATM 130 N UNK 0 -1.240 5.931 1.513 0.00 0.00 N+0 HETATM 131 C UNK 0 -2.621 5.805 1.299 0.00 0.00 C+0 HETATM 132 O UNK 0 -3.348 5.412 2.245 0.00 0.00 O+0 HETATM 133 H UNK 0 -5.728 9.111 0.357 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.512 10.066 -0.531 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.090 9.548 -1.353 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.391 7.269 -1.336 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.872 8.207 -1.831 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.707 7.373 0.997 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.344 8.898 -0.192 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.438 9.387 1.144 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.238 8.104 1.399 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.472 6.218 -0.781 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.611 5.389 -1.417 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.381 3.004 0.987 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.572 0.922 0.278 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.885 2.038 -0.432 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.203 2.132 -0.949 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.387 3.696 2.751 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.684 0.693 1.373 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.326 0.749 4.234 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.296 -0.581 0.769 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.914 1.727 1.258 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.691 1.781 -0.526 0.00 0.00 H+0 HETATM 154 H UNK 0 -10.981 0.038 -0.259 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.382 0.540 -0.944 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.197 2.389 1.586 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.774 0.748 1.850 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.196 2.529 3.829 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.206 0.786 4.043 0.00 0.00 H+0 HETATM 160 H UNK 0 -9.628 1.741 3.795 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.664 -1.598 2.311 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.184 -2.377 -0.302 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.565 -1.630 -2.437 0.00 0.00 H+0 HETATM 164 H UNK 0 -10.379 -1.493 -2.087 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.465 -3.187 -3.694 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.784 -3.733 -3.368 0.00 0.00 H+0 HETATM 167 H UNK 0 -11.207 -4.309 -1.620 0.00 0.00 H+0 HETATM 168 H UNK 0 -9.990 -5.369 -2.345 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.563 -4.173 -0.264 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.273 -3.942 1.424 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.164 -6.513 1.544 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.494 -4.656 -0.521 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.980 -6.266 -1.692 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.347 -6.315 -2.436 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.568 -8.430 -1.569 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.869 -7.214 -0.252 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.787 -3.539 -0.770 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.338 -3.428 -2.627 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.198 -4.980 -2.545 0.00 0.00 H+0 HETATM 180 H UNK 0 0.225 -5.367 -1.168 0.00 0.00 H+0 HETATM 181 H UNK 0 0.396 -3.273 -3.036 0.00 0.00 H+0 HETATM 182 H UNK 0 1.622 -3.875 -1.911 0.00 0.00 H+0 HETATM 183 H UNK 0 1.067 -5.813 -4.058 0.00 0.00 H+0 HETATM 184 H UNK 0 1.467 -4.224 -4.747 0.00 0.00 H+0 HETATM 185 H UNK 0 3.399 -5.929 -4.303 0.00 0.00 H+0 HETATM 186 H UNK 0 2.978 -5.798 -2.595 0.00 0.00 H+0 HETATM 187 H UNK 0 4.192 -3.948 -2.346 0.00 0.00 H+0 HETATM 188 H UNK 0 3.284 -3.123 -3.736 0.00 0.00 H+0 HETATM 189 H UNK 0 5.396 -5.257 -4.185 0.00 0.00 H+0 HETATM 190 H UNK 0 3.736 -5.716 -6.686 0.00 0.00 H+0 HETATM 191 H UNK 0 7.162 -3.828 -3.825 0.00 0.00 H+0 HETATM 192 H UNK 0 4.818 -1.671 -2.473 0.00 0.00 H+0 HETATM 193 H UNK 0 4.032 -1.054 -4.771 0.00 0.00 H+0 HETATM 194 H UNK 0 3.831 2.759 -5.306 0.00 0.00 H+0 HETATM 195 H UNK 0 5.558 1.379 -6.357 0.00 0.00 H+0 HETATM 196 H UNK 0 4.947 3.863 -6.544 0.00 0.00 H+0 HETATM 197 H UNK 0 6.624 3.363 -7.092 0.00 0.00 H+0 HETATM 198 H UNK 0 6.338 4.147 -5.468 0.00 0.00 H+0 HETATM 199 H UNK 0 7.572 1.256 -5.543 0.00 0.00 H+0 HETATM 200 H UNK 0 5.718 3.211 -3.112 0.00 0.00 H+0 HETATM 201 H UNK 0 3.354 4.889 -5.076 0.00 0.00 H+0 HETATM 202 H UNK 0 2.866 5.915 -3.742 0.00 0.00 H+0 HETATM 203 H UNK 0 1.536 3.548 -5.014 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.217 5.413 -2.605 0.00 0.00 H+0 HETATM 205 H UNK 0 0.766 6.836 -4.392 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.848 5.791 -4.906 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.777 8.773 -3.875 0.00 0.00 H+0 HETATM 208 H UNK 0 1.514 6.648 -2.002 0.00 0.00 H+0 HETATM 209 H UNK 0 0.769 5.353 1.200 0.00 0.00 H+0 HETATM 210 H UNK 0 0.498 3.774 -0.421 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.361 3.908 -0.473 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.738 1.010 1.184 0.00 0.00 H+0 HETATM 213 H UNK 0 0.591 1.645 -0.699 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.241 1.693 -0.957 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.428 0.122 -0.700 0.00 0.00 H+0 HETATM 216 H UNK 0 0.483 -0.461 1.107 0.00 0.00 H+0 HETATM 217 H UNK 0 1.373 2.206 2.064 0.00 0.00 H+0 HETATM 218 H UNK 0 2.232 0.160 4.689 0.00 0.00 H+0 HETATM 219 H UNK 0 5.116 0.219 3.684 0.00 0.00 H+0 HETATM 220 H UNK 0 4.224 1.416 4.604 0.00 0.00 H+0 HETATM 221 H UNK 0 3.744 -0.248 6.182 0.00 0.00 H+0 HETATM 222 H UNK 0 1.695 -1.760 3.818 0.00 0.00 H+0 HETATM 223 H UNK 0 3.845 -4.547 3.800 0.00 0.00 H+0 HETATM 224 H UNK 0 5.553 -2.779 5.467 0.00 0.00 H+0 HETATM 225 H UNK 0 4.761 -4.313 5.841 0.00 0.00 H+0 HETATM 226 H UNK 0 3.732 -2.823 5.758 0.00 0.00 H+0 HETATM 227 H UNK 0 6.284 -4.479 3.768 0.00 0.00 H+0 HETATM 228 H UNK 0 5.952 -1.313 2.057 0.00 0.00 H+0 HETATM 229 H UNK 0 8.453 -2.515 1.016 0.00 0.00 H+0 HETATM 230 H UNK 0 10.209 -0.210 1.456 0.00 0.00 H+0 HETATM 231 H UNK 0 11.769 -1.874 2.348 0.00 0.00 H+0 HETATM 232 H UNK 0 10.542 -2.420 1.216 0.00 0.00 H+0 HETATM 233 H UNK 0 9.318 -3.642 2.952 0.00 0.00 H+0 HETATM 234 H UNK 0 11.008 -4.091 2.803 0.00 0.00 H+0 HETATM 235 H UNK 0 12.408 -4.067 5.155 0.00 0.00 H+0 HETATM 236 H UNK 0 12.307 0.972 3.949 0.00 0.00 H+0 HETATM 237 H UNK 0 12.320 0.066 2.425 0.00 0.00 H+0 HETATM 238 H UNK 0 12.278 -0.800 3.985 0.00 0.00 H+0 HETATM 239 H UNK 0 10.002 1.541 1.856 0.00 0.00 H+0 HETATM 240 H UNK 0 9.274 1.943 3.462 0.00 0.00 H+0 HETATM 241 H UNK 0 11.014 2.197 3.174 0.00 0.00 H+0 HETATM 242 H UNK 0 10.727 -0.424 5.483 0.00 0.00 H+0 HETATM 243 H UNK 0 9.955 1.126 5.179 0.00 0.00 H+0 HETATM 244 H UNK 0 9.021 -0.423 4.961 0.00 0.00 H+0 HETATM 245 H UNK 0 7.013 -2.426 -0.582 0.00 0.00 H+0 HETATM 246 H UNK 0 5.285 -2.675 -0.328 0.00 0.00 H+0 HETATM 247 H UNK 0 6.091 0.949 -2.509 0.00 0.00 H+0 HETATM 248 H UNK 0 8.116 -0.034 -1.413 0.00 0.00 H+0 HETATM 249 H UNK 0 7.827 -1.535 -2.436 0.00 0.00 H+0 HETATM 250 H UNK 0 8.188 0.130 -3.162 0.00 0.00 H+0 HETATM 251 H UNK 0 -0.854 -1.805 4.168 0.00 0.00 H+0 HETATM 252 H UNK 0 -1.999 -3.216 2.749 0.00 0.00 H+0 HETATM 253 H UNK 0 -3.509 -2.526 1.253 0.00 0.00 H+0 HETATM 254 H UNK 0 -2.567 -1.191 0.584 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.674 -1.393 1.445 0.00 0.00 H+0 HETATM 256 H UNK 0 -6.209 -1.078 4.388 0.00 0.00 H+0 HETATM 257 H UNK 0 -5.197 -2.437 3.855 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.854 -2.357 3.210 0.00 0.00 H+0 HETATM 259 H UNK 0 -0.122 -2.701 -0.772 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.898 6.403 2.411 0.00 0.00 H+0 CONECT 1 2 133 134 135 CONECT 2 1 3 136 137 CONECT 3 2 4 5 138 CONECT 4 3 139 140 141 CONECT 5 3 6 131 142 CONECT 6 5 7 143 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 144 CONECT 10 9 145 146 147 CONECT 11 9 12 148 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 125 149 CONECT 15 14 16 150 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 151 CONECT 19 18 20 21 152 CONECT 20 19 153 154 155 CONECT 21 19 22 156 157 CONECT 22 21 158 159 160 CONECT 23 18 24 161 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 30 162 CONECT 27 26 28 163 164 CONECT 28 27 29 165 166 CONECT 29 28 30 167 168 CONECT 30 29 31 26 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 169 170 CONECT 34 33 35 171 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 40 172 CONECT 38 37 39 173 174 CONECT 39 38 175 CONECT 40 37 41 176 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 129 177 CONECT 44 43 45 178 179 CONECT 45 44 46 180 CONECT 46 45 47 181 182 CONECT 47 46 48 183 184 CONECT 48 47 49 185 186 CONECT 49 48 50 187 188 CONECT 50 49 51 54 189 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 190 CONECT 54 50 55 191 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 117 192 CONECT 58 57 59 193 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 194 CONECT 62 61 63 64 195 CONECT 63 62 196 197 198 CONECT 64 62 199 CONECT 65 61 66 200 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 201 202 CONECT 69 68 70 203 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 78 204 CONECT 73 72 74 75 205 CONECT 74 73 206 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 207 CONECT 78 72 79 208 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 130 209 CONECT 82 81 83 210 211 CONECT 83 82 84 CONECT 84 83 85 86 212 CONECT 85 84 213 214 215 CONECT 86 84 87 119 216 CONECT 87 86 88 217 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 93 218 CONECT 91 90 92 219 220 CONECT 92 91 221 CONECT 93 90 94 222 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 98 223 CONECT 97 96 224 225 226 CONECT 98 96 99 227 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 115 228 CONECT 102 101 103 229 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 111 230 CONECT 106 105 107 231 232 CONECT 107 106 108 233 234 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 235 CONECT 111 105 112 113 114 CONECT 112 111 236 237 238 CONECT 113 111 239 240 241 CONECT 114 111 242 243 244 CONECT 115 101 116 245 246 CONECT 116 115 117 CONECT 117 116 118 57 247 CONECT 118 117 248 249 250 CONECT 119 86 120 121 CONECT 120 119 CONECT 121 119 122 251 CONECT 122 121 123 127 252 CONECT 123 122 124 253 254 CONECT 124 123 125 CONECT 125 124 126 14 255 CONECT 126 125 256 257 258 CONECT 127 122 128 129 CONECT 128 127 CONECT 129 127 43 259 CONECT 130 81 131 260 CONECT 131 130 132 5 CONECT 132 131 CONECT 133 1 CONECT 134 1 CONECT 135 1 CONECT 136 2 CONECT 137 2 CONECT 138 3 CONECT 139 4 CONECT 140 4 CONECT 141 4 CONECT 142 5 CONECT 143 6 CONECT 144 9 CONECT 145 10 CONECT 146 10 CONECT 147 10 CONECT 148 11 CONECT 149 14 CONECT 150 15 CONECT 151 18 CONECT 152 19 CONECT 153 20 CONECT 154 20 CONECT 155 20 CONECT 156 21 CONECT 157 21 CONECT 158 22 CONECT 159 22 CONECT 160 22 CONECT 161 23 CONECT 162 26 CONECT 163 27 CONECT 164 27 CONECT 165 28 CONECT 166 28 CONECT 167 29 CONECT 168 29 CONECT 169 33 CONECT 170 33 CONECT 171 34 CONECT 172 37 CONECT 173 38 CONECT 174 38 CONECT 175 39 CONECT 176 40 CONECT 177 43 CONECT 178 44 CONECT 179 44 CONECT 180 45 CONECT 181 46 CONECT 182 46 CONECT 183 47 CONECT 184 47 CONECT 185 48 CONECT 186 48 CONECT 187 49 CONECT 188 49 CONECT 189 50 CONECT 190 53 CONECT 191 54 CONECT 192 57 CONECT 193 58 CONECT 194 61 CONECT 195 62 CONECT 196 63 CONECT 197 63 CONECT 198 63 CONECT 199 64 CONECT 200 65 CONECT 201 68 CONECT 202 68 CONECT 203 69 CONECT 204 72 CONECT 205 73 CONECT 206 74 CONECT 207 77 CONECT 208 78 CONECT 209 81 CONECT 210 82 CONECT 211 82 CONECT 212 84 CONECT 213 85 CONECT 214 85 CONECT 215 85 CONECT 216 86 CONECT 217 87 CONECT 218 90 CONECT 219 91 CONECT 220 91 CONECT 221 92 CONECT 222 93 CONECT 223 96 CONECT 224 97 CONECT 225 97 CONECT 226 97 CONECT 227 98 CONECT 228 101 CONECT 229 102 CONECT 230 105 CONECT 231 106 CONECT 232 106 CONECT 233 107 CONECT 234 107 CONECT 235 110 CONECT 236 112 CONECT 237 112 CONECT 238 112 CONECT 239 113 CONECT 240 113 CONECT 241 113 CONECT 242 114 CONECT 243 114 CONECT 244 114 CONECT 245 115 CONECT 246 115 CONECT 247 117 CONECT 248 118 CONECT 249 118 CONECT 250 118 CONECT 251 121 CONECT 252 122 CONECT 253 123 CONECT 254 123 CONECT 255 125 CONECT 256 126 CONECT 257 126 CONECT 258 126 CONECT 259 129 CONECT 260 130 MASTER 0 0 0 0 0 0 0 0 260 0 528 0 END SMILES for NP0017434 (Divamide B)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@]3([H])C(=O)N([H])[C@]4([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N5C([H])([H])C([H])([H])C([H])([H])[C@@]5([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C4([H])[H])[C@@]([H])(SC1([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])S[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC3([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])[H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0017434 (Divamide B)InChI=1S/C79H127N21O29S3/c1-14-33(3)53-72(120)90-47-32-132-39(9)57-77(125)91-46-31-131-38(8)56(75(123)84-36(6)62(110)93-53)96-73(121)54(34(4)15-2)94-69(117)48-20-18-24-99(48)51(105)27-82-63(111)43(28-101)88-64(112)42(86-67(46)115)25-80-23-17-16-19-41(78(126)127)85-76(124)58(97-74(122)55(37(7)103)92-50(104)26-81-71(119)59(98-68(47)116)60(108)79(128)129)40(10)130-30-45(89-70(118)49(100(11,12)13)21-22-52(106)107)66(114)83-35(5)61(109)87-44(29-102)65(113)95-57/h33-49,53-60,80,101-103,108H,14-32H2,1-13H3,(H20-,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,104,106,107,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-,56+,57+,58+,59-,60+/m0/s1 3D Structure for NP0017434 (Divamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C79H128N21O29S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1932.1900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1930.83435 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-44-yl]carbamoyl}-3-carboxypropyl]trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S)-1-{[(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S,71S)-16,25-bis[(2S)-butan-2-yl]-65-carboxy-31-[(R)-carboxy(hydroxy)methyl]-37-[(1R)-1-hydroxyethyl]-4,50-bis(hydroxymethyl)-22,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontan-44-yl]carbamoyl}-3-carboxypropyl]trimethylazanium | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CNCCCC[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS[C@H]3C)NC(=O)[C@H](CCC(O)=O)[N+](C)(C)C)C(=O)N[C@@H](CS[C@@H](C)[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N4)C(=O)N2)[C@@H](O)C(O)=O)[C@@H](C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H127N21O29S3/c1-14-33(3)53-72(120)90-47-32-132-39(9)57-77(125)91-46-31-131-38(8)56(75(123)84-36(6)62(110)93-53)96-73(121)54(34(4)15-2)94-69(117)48-20-18-24-99(48)51(105)27-82-63(111)43(28-101)88-64(112)42(86-67(46)115)25-80-23-17-16-19-41(78(126)127)85-76(124)58(97-74(122)55(37(7)103)92-50(104)26-81-71(119)59(98-68(47)116)60(108)79(128)129)40(10)130-30-45(89-70(118)49(100(11,12)13)21-22-52(106)107)66(114)83-35(5)61(109)87-44(29-102)65(113)95-57/h33-49,53-60,80,101-103,108H,14-32H2,1-13H3,(H20-,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,104,106,107,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-,56+,57+,58+,59-,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BXUPAXDHRCWPIU-CIDQOVMCSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028415 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64808905 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131801638 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
