Showing NP-Card for Divamide B (NP0017434)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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. It was first documented in 2018 (PMID: 29291350). 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 -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 -10.6614 1.5867 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0858 -1.4460 1.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2659 -2.2481 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4303 -2.6884 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1888 -2.6228 -0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4773 -2.1368 -2.0467 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7258 -3.3419 -2.9079 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1427 -4.3815 -1.8833 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2391 -4.0846 -0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4916 -4.9457 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 -6.0652 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -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 -5.1633 -6.1834 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -6.8820 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -5.7336 -0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9395 -6.5405 -1.5297 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8384 -7.8926 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 -6.1626 -0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -5.3212 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -5.6792 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -4.0311 -0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0 -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 4.6885 -4.0670 -5.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -3.2686 -6.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -4.7734 -6.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -3.3287 -4.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -1.9376 -3.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -1.3123 -4.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 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 -0.9291 7.8477 -3.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 8.6353 -2.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 8.2057 -4.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 6.2495 -1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 6.4526 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 7.6602 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 5.4633 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4560 4.0764 0.0995 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4934 3.0039 1.5862 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 1.2883 1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -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 9.6336 -3.0135 5.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 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 7.6812 -0.4396 -2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -0.1266 2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 0.7465 3.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -1.4332 3.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.3008 2.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7853 -1.7012 1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7129 -0.6478 2.6859 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -0.8399 2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0068 -1.7338 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -0.7900 -3.1621 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 5.9314 1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 5.8054 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 5.4121 2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 9.1108 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 10.0658 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 9.5481 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 7.2691 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 8.2066 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 7.3731 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 8.8982 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 9.3869 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 8.1039 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 6.2181 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 5.3890 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 3.0036 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9224 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 2.0378 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 2.1325 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 3.6955 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 0.6932 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 0.7489 4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -0.5810 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9144 1.7267 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6910 1.7810 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9810 0.0383 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3816 0.5401 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1971 2.3887 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7740 0.7476 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 2.5289 3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2055 0.7856 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6284 1.7409 3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6640 -1.5982 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 -2.3768 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5646 -1.6297 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3794 -1.4927 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -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 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 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 3D MOL 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 -10.6614 1.5867 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0858 -1.4460 1.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2659 -2.2481 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4303 -2.6884 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1888 -2.6228 -0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4773 -2.1368 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7258 -3.3419 -2.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1427 -4.3815 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2391 -4.0846 -0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4916 -4.9457 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 -6.0652 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 -4.6184 0.5701 C 0 0 0 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 -5.1633 -6.1834 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -6.8820 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -5.7336 -0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9395 -6.5405 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -7.8926 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 -6.1626 -0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -5.3212 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -5.6792 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -4.0311 -0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3944 -4.4038 -2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -5.0516 -2.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 -4.1937 -2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -4.8455 -3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -5.2139 -3.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 -3.9860 -3.4388 C 0 0 0 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 4.6885 -4.0670 -5.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -3.2686 -6.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -4.7734 -6.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -3.3287 -4.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -1.9376 -3.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -1.3123 -4.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 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 0 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 -0.9291 7.8477 -3.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 8.6353 -2.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 8.2057 -4.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 6.2495 -1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 6.4526 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 7.6602 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 5.4633 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4560 4.0764 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 3.0039 1.5862 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 1.2883 1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -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 0 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 0 0 0 0 0 0 0 0 0 0 10.3678 -3.2090 3.1655 C 0 0 0 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 9.6336 -3.0135 5.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 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 0 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 0 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 7.6812 -0.4396 -2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -0.1266 2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 0.7465 3.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -1.4332 3.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.3008 2.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7853 -1.7012 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -0.6478 2.6859 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -0.8399 2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0068 -1.7338 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -0.7900 -3.1621 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 5.9314 1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 5.8054 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 5.4121 2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 9.1108 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 10.0658 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 9.5481 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 7.2691 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 8.2066 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 7.3731 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 8.8982 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 9.3869 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 8.1039 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 6.2181 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 5.3890 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 3.0036 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9224 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 2.0378 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 2.1325 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 3.6955 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 0.6932 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 0.7489 4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -0.5810 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9144 1.7267 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6910 1.7810 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9810 0.0383 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3816 0.5401 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1971 2.3887 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7740 0.7476 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 2.5289 3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2055 0.7856 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6284 1.7409 3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6640 -1.5982 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 -2.3768 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5646 -1.6297 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3794 -1.4927 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -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 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 50 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 61 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 77 1 0 72 78 1 0 78 79 1 0 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 87 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 90 93 1 0 93 94 1 0 94 95 2 0 94 96 1 0 96 97 1 0 96 98 1 0 98 99 1 0 99100 2 0 99101 1 0 101102 1 0 102103 1 0 103104 2 0 103105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 2 0 108110 1 0 105111 1 0 111112 1 1 111113 1 0 111114 1 0 101115 1 0 115116 1 0 116117 1 0 117118 1 0 86119 1 0 119120 2 0 119121 1 0 121122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 122127 1 0 127128 2 0 127129 1 0 81130 1 0 130131 1 0 131132 2 0 131 5 1 0 125 14 1 0 30 26 1 0 129 43 1 0 117 57 1 0 1133 1 0 1134 1 0 1135 1 0 2136 1 0 2137 1 0 3138 1 1 4139 1 0 4140 1 0 4141 1 0 5142 1 6 6143 1 0 9144 1 1 10145 1 0 10146 1 0 10147 1 0 11148 1 0 14149 1 6 15150 1 0 18151 1 6 19152 1 6 20153 1 0 20154 1 0 20155 1 0 21156 1 0 21157 1 0 22158 1 0 22159 1 0 22160 1 0 23161 1 0 26162 1 1 27163 1 0 27164 1 0 28165 1 0 28166 1 0 29167 1 0 29168 1 0 33169 1 0 33170 1 0 34171 1 0 37172 1 6 38173 1 0 38174 1 0 39175 1 0 40176 1 0 43177 1 6 44178 1 0 44179 1 0 45180 1 0 46181 1 0 46182 1 0 47183 1 0 47184 1 0 48185 1 0 48186 1 0 49187 1 0 49188 1 0 50189 1 6 53190 1 0 54191 1 0 57192 1 1 58193 1 0 61194 1 6 62195 1 6 63196 1 0 63197 1 0 63198 1 0 64199 1 0 65200 1 0 68201 1 0 68202 1 0 69203 1 0 72204 1 1 73205 1 6 74206 1 0 77207 1 0 78208 1 0 81209 1 1 82210 1 0 82211 1 0 84212 1 6 85213 1 0 85214 1 0 85215 1 0 86216 1 6 87217 1 0 90218 1 1 91219 1 0 91220 1 0 92221 1 0 93222 1 0 96223 1 1 97224 1 0 97225 1 0 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 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 -10.6614 1.5867 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0858 -1.4460 1.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2659 -2.2481 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4303 -2.6884 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1888 -2.6228 -0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4773 -2.1368 -2.0467 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7258 -3.3419 -2.9079 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1427 -4.3815 -1.8833 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2391 -4.0846 -0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4916 -4.9457 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 -6.0652 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -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 -5.1633 -6.1834 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -6.8820 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -5.7336 -0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9395 -6.5405 -1.5297 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8384 -7.8926 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 -6.1626 -0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -5.3212 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -5.6792 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -4.0311 -0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0 -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 4.6885 -4.0670 -5.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -3.2686 -6.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -4.7734 -6.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -3.3287 -4.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -1.9376 -3.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -1.3123 -4.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 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 -0.9291 7.8477 -3.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 8.6353 -2.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 8.2057 -4.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 6.2495 -1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 6.4526 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 7.6602 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 5.4633 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4560 4.0764 0.0995 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4934 3.0039 1.5862 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 1.2883 1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -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 9.6336 -3.0135 5.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 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 7.6812 -0.4396 -2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -0.1266 2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 0.7465 3.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -1.4332 3.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.3008 2.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7853 -1.7012 1.5239 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7129 -0.6478 2.6859 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -0.8399 2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0068 -1.7338 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -0.7900 -3.1621 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 5.9314 1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 5.8054 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 5.4121 2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 9.1108 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 10.0658 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 9.5481 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 7.2691 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 8.2066 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 7.3731 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 8.8982 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 9.3869 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 8.1039 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 6.2181 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 5.3890 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 3.0036 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9224 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 2.0378 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 2.1325 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 3.6955 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 0.6932 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 0.7489 4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -0.5810 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9144 1.7267 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6910 1.7810 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9810 0.0383 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3816 0.5401 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1971 2.3887 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7740 0.7476 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 2.5289 3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2055 0.7856 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6284 1.7409 3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6640 -1.5982 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 -2.3768 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5646 -1.6297 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3794 -1.4927 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -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 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 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 -10.6614 1.5867 3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0858 -1.4460 1.4567 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2659 -2.2481 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4303 -2.6884 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1888 -2.6228 -0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4773 -2.1368 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7258 -3.3419 -2.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1427 -4.3815 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2391 -4.0846 -0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4916 -4.9457 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 -6.0652 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 -4.6184 0.5701 C 0 0 0 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 -5.1633 -6.1834 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -6.8820 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -5.7336 -0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9395 -6.5405 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -7.8926 -1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 -6.1626 -0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -5.3212 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -5.6792 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -4.0311 -0.6466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3944 -4.4038 -2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -5.0516 -2.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 -4.1937 -2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -4.8455 -3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -5.2139 -3.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 -3.9860 -3.4388 C 0 0 0 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 4.6885 -4.0670 -5.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -3.2686 -6.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -4.7734 -6.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 -3.3287 -4.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -1.9376 -3.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1518 -1.3123 -4.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 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 0 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 -0.9291 7.8477 -3.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 8.6353 -2.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 8.2057 -4.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 6.2495 -1.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 6.4526 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 7.6602 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 5.4633 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4560 4.0764 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 3.0039 1.5862 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 1.2883 1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -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 0 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 0 0 0 0 0 0 0 0 0 0 10.3678 -3.2090 3.1655 C 0 0 0 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 9.6336 -3.0135 5.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 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 0 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 0 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 7.6812 -0.4396 -2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -0.1266 2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 0.7465 3.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -1.4332 3.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -2.3008 2.2114 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7853 -1.7012 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -0.6478 2.6859 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -0.8399 2.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0068 -1.7338 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -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 -0.7900 -3.1621 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 5.9314 1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 5.8054 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 5.4121 2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 9.1108 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 10.0658 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 9.5481 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 7.2691 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 8.2066 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 7.3731 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 8.8982 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 9.3869 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 8.1039 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 6.2181 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 5.3890 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 3.0036 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 0.9224 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 2.0378 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 2.1325 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 3.6955 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 0.6932 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 0.7489 4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2958 -0.5810 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9144 1.7267 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6910 1.7810 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9810 0.0383 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3816 0.5401 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1971 2.3887 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7740 0.7476 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 2.5289 3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2055 0.7856 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6284 1.7409 3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6640 -1.5982 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 -2.3768 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5646 -1.6297 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3794 -1.4927 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -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 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 18 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 50 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 61 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 77 1 0 72 78 1 0 78 79 1 0 79 80 2 0 79 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 87 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 90 93 1 0 93 94 1 0 94 95 2 0 94 96 1 0 96 97 1 0 96 98 1 0 98 99 1 0 99100 2 0 99101 1 0 101102 1 0 102103 1 0 103104 2 0 103105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 2 0 108110 1 0 105111 1 0 111112 1 1 111113 1 0 111114 1 0 101115 1 0 115116 1 0 116117 1 0 117118 1 0 86119 1 0 119120 2 0 119121 1 0 121122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 122127 1 0 127128 2 0 127129 1 0 81130 1 0 130131 1 0 131132 2 0 131 5 1 0 125 14 1 0 30 26 1 0 129 43 1 0 117 57 1 0 1133 1 0 1134 1 0 1135 1 0 2136 1 0 2137 1 0 3138 1 1 4139 1 0 4140 1 0 4141 1 0 5142 1 6 6143 1 0 9144 1 1 10145 1 0 10146 1 0 10147 1 0 11148 1 0 14149 1 6 15150 1 0 18151 1 6 19152 1 6 20153 1 0 20154 1 0 20155 1 0 21156 1 0 21157 1 0 22158 1 0 22159 1 0 22160 1 0 23161 1 0 26162 1 1 27163 1 0 27164 1 0 28165 1 0 28166 1 0 29167 1 0 29168 1 0 33169 1 0 33170 1 0 34171 1 0 37172 1 6 38173 1 0 38174 1 0 39175 1 0 40176 1 0 43177 1 6 44178 1 0 44179 1 0 45180 1 0 46181 1 0 46182 1 0 47183 1 0 47184 1 0 48185 1 0 48186 1 0 49187 1 0 49188 1 0 50189 1 6 53190 1 0 54191 1 0 57192 1 1 58193 1 0 61194 1 6 62195 1 6 63196 1 0 63197 1 0 63198 1 0 64199 1 0 65200 1 0 68201 1 0 68202 1 0 69203 1 0 72204 1 1 73205 1 6 74206 1 0 77207 1 0 78208 1 0 81209 1 1 82210 1 0 82211 1 0 84212 1 6 85213 1 0 85214 1 0 85215 1 0 86216 1 6 87217 1 0 90218 1 1 91219 1 0 91220 1 0 92221 1 0 93222 1 0 96223 1 1 97224 1 0 97225 1 0 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 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 |
|