Showing NP-Card for Cephaibol B (NP0003667)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:51:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003667 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cephaibol B | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-(1-{4-hydroxy-2-[(1-{2-[(1-hydroxy-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxobutan-2-yl)-2-({hydroxy[4-hydroxy-1-(2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}ethylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cephaibol B is found in Acremonium tubakii. It was first documented in 2001 (PMID: 11372779). Based on a literature review very few articles have been published on N-(1-{4-hydroxy-2-[(1-{2-[(1-hydroxy-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxobutan-2-yl)-2-({hydroxy[4-hydroxy-1-(2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}ethylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003667 (Cephaibol B)
Mrv1652307012117473D
249253 0 0 0 0 999 V2000
-4.2325 8.3139 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 7.3059 -1.8586 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2699 7.0938 -1.7586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5834 8.4176 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 6.6663 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 5.4695 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 4.8573 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 4.7647 1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7418 4.0708 1.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3443 5.0886 1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7153 4.3824 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 6.0683 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 3.6527 1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 2.8491 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 2.9711 3.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 1.8016 2.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4812 0.9194 3.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 0.0226 4.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 0.0512 3.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -0.9435 5.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9250 -0.1619 6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -1.3224 5.5891 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8083 -1.9566 4.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -2.0837 4.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -2.7754 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 -2.3766 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -3.9472 3.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2048 -5.1209 4.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -3.5706 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -4.2828 1.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -5.2720 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -5.9909 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -5.4305 -0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3447 -6.0369 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -4.0898 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -6.3487 -1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.4744 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -5.7970 -3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -7.3579 -3.3200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8385 -7.7505 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 -8.5730 -3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -6.6835 -4.5919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -5.4741 -4.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -5.0201 -3.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -4.6347 -5.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7159 -5.4843 -6.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0855 -4.6299 -7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -4.5658 -8.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -3.7768 -10.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -3.0323 -10.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 -3.0796 -8.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 -3.8855 -7.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.4556 -5.3430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -2.1977 -5.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -0.9970 -5.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -1.9847 -6.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 6.1312 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 5.8486 -2.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 5.5124 -3.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 4.5676 -4.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8242 5.5599 -5.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 3.6147 -4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 4.1293 -5.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 5.1356 -6.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 2.9066 -6.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 2.9029 -7.5086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0429 2.1151 -8.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8730 1.3609 -9.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 1.2163 -7.5024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8629 1.5226 -6.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4660 0.7351 -5.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.4429 -5.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 0.9167 -3.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 -0.1099 -2.7533 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2751 -0.6311 -1.9496 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3313 -1.2142 -2.8197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4318 -1.6950 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5683 -2.2826 -2.5767 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -1.5841 -0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 0.2008 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.3681 -1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -0.8194 -1.2219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 -0.7660 -0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3096 -2.1967 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1785 -0.3609 1.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1241 -0.2623 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.1634 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.2785 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 0.0274 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -1.0273 0.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4565 -0.8478 -0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5639 -1.1267 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 0.5287 -1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2548 1.1312 -0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6546 1.5736 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 1.1872 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 2.4086 1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 2.8330 2.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0560 3.6514 3.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 3.7029 2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 1.6705 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 0.5406 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 1.6376 4.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5474 2.7192 5.6868 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6796 2.5442 6.6926 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0516 1.1115 6.5726 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0729 0.4869 5.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0210 -0.1581 6.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -1.0143 7.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.0420 6.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 -0.6563 6.9760 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6495 0.2380 7.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8909 1.0023 6.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -1.6695 6.1973 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6029 -2.7139 5.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -3.8538 6.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -4.8253 5.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 -4.6961 4.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 -3.5472 3.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -2.5873 4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 8.1561 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 9.3160 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 8.2040 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 6.4054 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 7.8310 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 8.2030 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 9.0545 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 8.8834 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 7.2810 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 5.4231 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 3.3436 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 3.5545 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 5.5527 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 3.4803 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 5.0496 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 4.0270 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 6.6424 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 6.7314 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 5.4940 3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 3.4661 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 2.2993 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 1.1533 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 0.9089 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 -0.8301 7.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 0.4899 6.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 0.5022 5.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 -2.0588 6.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 -0.4440 6.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 -3.0231 4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8441 -1.9064 5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9177 -1.3747 3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 -2.3391 5.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -5.1122 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -5.0369 4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -6.0557 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -3.1718 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -4.4253 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 -2.7704 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -3.6924 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 -7.0958 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -5.5576 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -5.8559 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -3.2534 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -4.0048 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 -4.0484 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -6.9095 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -8.7656 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -7.7792 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -7.0003 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -9.3689 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 -8.9527 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -8.2511 -4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -7.1121 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -4.3052 -6.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 -5.8050 -6.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -6.3394 -6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -5.1344 -9.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -3.7300 -10.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -2.3829 -10.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 -2.5013 -8.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -3.8929 -7.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -3.5577 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -0.0425 -5.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 -0.9614 -4.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -0.9946 -6.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 5.7125 -3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 5.8899 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 6.3414 -5.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 4.9759 -6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 3.2776 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 4.1201 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 2.7933 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 3.8932 -7.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 2.3296 -7.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 2.7464 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 1.9602 -9.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.4194 -7.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 0.1751 -7.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 1.0896 -6.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 1.8166 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -0.9729 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -1.3686 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 0.2229 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -2.0524 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -0.5055 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7093 -3.3101 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 -1.6744 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -1.7997 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -2.3803 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.7802 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.6419 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -1.0835 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.6196 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -0.7202 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -0.7813 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 0.8141 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -2.0496 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -0.9344 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 -1.5612 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 -1.9267 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 1.1001 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.5669 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 1.9756 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 2.7387 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 3.8549 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 4.6527 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 3.1116 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7504 3.9805 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2309 4.6323 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 3.1081 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 3.7257 5.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 2.4845 6.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3106 2.7742 7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5249 3.2219 6.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 0.9348 6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 0.6191 7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -0.2524 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 0.7133 5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -1.2538 7.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.8783 8.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -0.4534 8.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 0.8213 5.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -1.1715 5.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.1275 6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -4.0371 7.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -5.7343 6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 -5.4648 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -3.4133 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -1.6963 3.6546 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
20 18 1 6 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
27 25 1 1 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
33 31 1 1 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
39 37 1 1 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
45 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
3 57 1 6 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 6 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
74 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
83 87 1 6 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
98101 1 1 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 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
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
52 47 1 0 0 0 0
70 65 1 0 0 0 0
94 89 1 0 0 0 0
107103 1 0 0 0 0
120115 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
2124 1 0 0 0 0
2125 1 0 0 0 0
4126 1 0 0 0 0
4127 1 0 0 0 0
4128 1 0 0 0 0
5129 1 0 0 0 0
8130 1 1 0 0 0
9131 1 0 0 0 0
9132 1 0 0 0 0
10133 1 6 0 0 0
11134 1 0 0 0 0
11135 1 0 0 0 0
11136 1 0 0 0 0
12137 1 0 0 0 0
12138 1 0 0 0 0
12139 1 0 0 0 0
13140 1 0 0 0 0
16141 1 0 0 0 0
16142 1 0 0 0 0
17143 1 0 0 0 0
21144 1 0 0 0 0
21145 1 0 0 0 0
21146 1 0 0 0 0
22147 1 0 0 0 0
22148 1 0 0 0 0
23149 1 0 0 0 0
23150 1 0 0 0 0
23151 1 0 0 0 0
24152 1 0 0 0 0
28153 1 0 0 0 0
28154 1 0 0 0 0
28155 1 0 0 0 0
29156 1 0 0 0 0
29157 1 0 0 0 0
29158 1 0 0 0 0
30159 1 0 0 0 0
34160 1 0 0 0 0
34161 1 0 0 0 0
34162 1 0 0 0 0
35163 1 0 0 0 0
35164 1 0 0 0 0
35165 1 0 0 0 0
36166 1 0 0 0 0
40167 1 0 0 0 0
40168 1 0 0 0 0
40169 1 0 0 0 0
41170 1 0 0 0 0
41171 1 0 0 0 0
41172 1 0 0 0 0
42173 1 0 0 0 0
45174 1 6 0 0 0
46175 1 0 0 0 0
46176 1 0 0 0 0
48177 1 0 0 0 0
49178 1 0 0 0 0
50179 1 0 0 0 0
51180 1 0 0 0 0
52181 1 0 0 0 0
53182 1 0 0 0 0
55183 1 0 0 0 0
55184 1 0 0 0 0
55185 1 0 0 0 0
59186 1 0 0 0 0
61187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
62190 1 0 0 0 0
62191 1 0 0 0 0
62192 1 0 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
67195 1 6 0 0 0
68196 1 0 0 0 0
69197 1 0 0 0 0
69198 1 0 0 0 0
70199 1 6 0 0 0
73200 1 0 0 0 0
74201 1 6 0 0 0
75202 1 0 0 0 0
75203 1 0 0 0 0
76204 1 0 0 0 0
76205 1 0 0 0 0
78206 1 0 0 0 0
78207 1 0 0 0 0
82208 1 0 0 0 0
84209 1 0 0 0 0
84210 1 0 0 0 0
84211 1 0 0 0 0
85212 1 0 0 0 0
85213 1 0 0 0 0
86214 1 0 0 0 0
86215 1 0 0 0 0
86216 1 0 0 0 0
90217 1 0 0 0 0
90218 1 0 0 0 0
91219 1 6 0 0 0
92220 1 0 0 0 0
93221 1 0 0 0 0
93222 1 0 0 0 0
94223 1 6 0 0 0
97224 1 0 0 0 0
99225 1 0 0 0 0
99226 1 0 0 0 0
99227 1 0 0 0 0
100228 1 0 0 0 0
100229 1 0 0 0 0
100230 1 0 0 0 0
104231 1 0 0 0 0
104232 1 0 0 0 0
105233 1 0 0 0 0
105234 1 0 0 0 0
106235 1 0 0 0 0
106236 1 0 0 0 0
107237 1 6 0 0 0
110238 1 0 0 0 0
111239 1 1 0 0 0
112240 1 0 0 0 0
112241 1 0 0 0 0
113242 1 0 0 0 0
114243 1 0 0 0 0
114244 1 0 0 0 0
116245 1 0 0 0 0
117246 1 0 0 0 0
118247 1 0 0 0 0
119248 1 0 0 0 0
120249 1 0 0 0 0
M END
3D MOL for NP0003667 (Cephaibol B)
RDKit 3D
249253 0 0 0 0 0 0 0 0999 V2000
-4.2325 8.3139 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 7.3059 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 7.0938 -1.7586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5834 8.4176 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 6.6663 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 5.4695 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 4.8573 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 4.7647 1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7418 4.0708 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 5.0886 1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7153 4.3824 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 6.0683 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 3.6527 1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 2.8491 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 2.9711 3.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 1.8016 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 0.9194 3.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 0.0226 4.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 0.0512 3.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -0.9435 5.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9250 -0.1619 6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -1.3224 5.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 -1.9566 4.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -2.0837 4.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -2.7754 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 -2.3766 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -3.9472 3.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2048 -5.1209 4.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -3.5706 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -4.2828 1.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -5.2720 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -5.9909 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -5.4305 -0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3447 -6.0369 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -4.0898 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -6.3487 -1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.4744 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -5.7970 -3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -7.3579 -3.3200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8385 -7.7505 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 -8.5730 -3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -6.6835 -4.5919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -5.4741 -4.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -5.0201 -3.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -4.6347 -5.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7159 -5.4843 -6.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0855 -4.6299 -7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -4.5658 -8.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -3.7768 -10.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -3.0323 -10.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 -3.0796 -8.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 -3.8855 -7.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.4556 -5.3430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -2.1977 -5.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -0.9970 -5.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -1.9847 -6.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 6.1312 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 5.8486 -2.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 5.5124 -3.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 4.5676 -4.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8242 5.5599 -5.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 3.6147 -4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 4.1293 -5.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 5.1356 -6.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 2.9066 -6.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 2.9029 -7.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 2.1151 -8.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8730 1.3609 -9.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 1.2163 -7.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 1.5226 -6.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4660 0.7351 -5.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.4429 -5.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 0.9167 -3.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 -0.1099 -2.7533 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2751 -0.6311 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -1.2142 -2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -1.6950 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5683 -2.2826 -2.5767 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -1.5841 -0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 0.2008 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.3681 -1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -0.8194 -1.2219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 -0.7660 -0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3096 -2.1967 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1785 -0.3609 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 -0.2623 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.1634 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.2785 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 0.0274 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -1.0273 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4565 -0.8478 -0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5639 -1.1267 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 0.5287 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 1.1312 -0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6546 1.5736 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 1.1872 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 2.4086 1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 2.8330 2.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0560 3.6514 3.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 3.7029 2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 1.6705 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 0.5406 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 1.6376 4.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5474 2.7192 5.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6796 2.5442 6.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0516 1.1115 6.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 0.4869 5.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0210 -0.1581 6.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -1.0143 7.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.0420 6.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 -0.6563 6.9760 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6495 0.2380 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 1.0023 6.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -1.6695 6.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -2.7139 5.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -3.8538 6.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -4.8253 5.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 -4.6961 4.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 -3.5472 3.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -2.5873 4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 8.1561 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 9.3160 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 8.2040 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 6.4054 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 7.8310 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 8.2030 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 9.0545 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 8.8834 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 7.2810 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 5.4231 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 3.3436 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 3.5545 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 5.5527 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 3.4803 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 5.0496 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 4.0270 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 6.6424 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 6.7314 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 5.4940 3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 3.4661 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 2.2993 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 1.1533 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 0.9089 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 -0.8301 7.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 0.4899 6.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 0.5022 5.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 -2.0588 6.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 -0.4440 6.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 -3.0231 4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8441 -1.9064 5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9177 -1.3747 3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 -2.3391 5.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -5.1122 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -5.0369 4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -6.0557 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -3.1718 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -4.4253 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 -2.7704 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -3.6924 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 -7.0958 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -5.5576 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -5.8559 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -3.2534 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -4.0048 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 -4.0484 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -6.9095 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -8.7656 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -7.7792 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -7.0003 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -9.3689 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 -8.9527 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -8.2511 -4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -7.1121 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -4.3052 -6.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 -5.8050 -6.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -6.3394 -6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -5.1344 -9.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -3.7300 -10.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -2.3829 -10.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 -2.5013 -8.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -3.8929 -7.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -3.5577 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -0.0425 -5.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 -0.9614 -4.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -0.9946 -6.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 5.7125 -3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 5.8899 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 6.3414 -5.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 4.9759 -6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 3.2776 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 4.1201 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 2.7933 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 3.8932 -7.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 2.3296 -7.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 2.7464 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 1.9602 -9.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.4194 -7.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 0.1751 -7.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 1.0896 -6.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 1.8166 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -0.9729 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -1.3686 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 0.2229 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -2.0524 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -0.5055 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7093 -3.3101 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 -1.6744 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -1.7997 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -2.3803 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.7802 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.6419 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -1.0835 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.6196 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -0.7202 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -0.7813 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 0.8141 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -2.0496 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -0.9344 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 -1.5612 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 -1.9267 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 1.1001 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.5669 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 1.9756 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 2.7387 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 3.8549 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 4.6527 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 3.1116 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7504 3.9805 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2309 4.6323 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 3.1081 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 3.7257 5.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 2.4845 6.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3106 2.7742 7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5249 3.2219 6.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 0.9348 6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 0.6191 7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -0.2524 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 0.7133 5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -1.2538 7.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.8783 8.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -0.4534 8.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 0.8213 5.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -1.1715 5.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.1275 6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -4.0371 7.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -5.7343 6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 -5.4648 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -3.4133 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -1.6963 3.6546 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 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
8 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
20 18 1 6
20 21 1 0
20 22 1 0
22 23 1 0
20 24 1 0
24 25 1 0
25 26 2 0
27 25 1 1
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
33 31 1 1
33 34 1 0
33 35 1 0
33 36 1 0
36 37 1 0
37 38 2 0
39 37 1 1
39 40 1 0
39 41 1 0
39 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
45 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
3 57 1 6
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
60 63 1 6
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 2 0
74 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
83 87 1 6
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
98101 1 1
101102 2 0
101103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 1 0
111114 1 0
114115 1 0
115116 2 0
116117 1 0
117118 2 0
118119 1 0
119120 2 0
52 47 1 0
70 65 1 0
94 89 1 0
107103 1 0
120115 1 0
1121 1 0
1122 1 0
1123 1 0
2124 1 0
2125 1 0
4126 1 0
4127 1 0
4128 1 0
5129 1 0
8130 1 1
9131 1 0
9132 1 0
10133 1 6
11134 1 0
11135 1 0
11136 1 0
12137 1 0
12138 1 0
12139 1 0
13140 1 0
16141 1 0
16142 1 0
17143 1 0
21144 1 0
21145 1 0
21146 1 0
22147 1 0
22148 1 0
23149 1 0
23150 1 0
23151 1 0
24152 1 0
28153 1 0
28154 1 0
28155 1 0
29156 1 0
29157 1 0
29158 1 0
30159 1 0
34160 1 0
34161 1 0
34162 1 0
35163 1 0
35164 1 0
35165 1 0
36166 1 0
40167 1 0
40168 1 0
40169 1 0
41170 1 0
41171 1 0
41172 1 0
42173 1 0
45174 1 6
46175 1 0
46176 1 0
48177 1 0
49178 1 0
50179 1 0
51180 1 0
52181 1 0
53182 1 0
55183 1 0
55184 1 0
55185 1 0
59186 1 0
61187 1 0
61188 1 0
61189 1 0
62190 1 0
62191 1 0
62192 1 0
66193 1 0
66194 1 0
67195 1 6
68196 1 0
69197 1 0
69198 1 0
70199 1 6
73200 1 0
74201 1 6
75202 1 0
75203 1 0
76204 1 0
76205 1 0
78206 1 0
78207 1 0
82208 1 0
84209 1 0
84210 1 0
84211 1 0
85212 1 0
85213 1 0
86214 1 0
86215 1 0
86216 1 0
90217 1 0
90218 1 0
91219 1 6
92220 1 0
93221 1 0
93222 1 0
94223 1 6
97224 1 0
99225 1 0
99226 1 0
99227 1 0
100228 1 0
100229 1 0
100230 1 0
104231 1 0
104232 1 0
105233 1 0
105234 1 0
106235 1 0
106236 1 0
107237 1 6
110238 1 0
111239 1 1
112240 1 0
112241 1 0
113242 1 0
114243 1 0
114244 1 0
116245 1 0
117246 1 0
118247 1 0
119248 1 0
120249 1 0
M END
3D SDF for NP0003667 (Cephaibol B)
Mrv1652307012117473D
249253 0 0 0 0 999 V2000
-4.2325 8.3139 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 7.3059 -1.8586 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2699 7.0938 -1.7586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5834 8.4176 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 6.6663 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 5.4695 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 4.8573 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 4.7647 1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7418 4.0708 1.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3443 5.0886 1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7153 4.3824 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 6.0683 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 3.6527 1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 2.8491 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 2.9711 3.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 1.8016 2.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4812 0.9194 3.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 0.0226 4.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 0.0512 3.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -0.9435 5.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9250 -0.1619 6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -1.3224 5.5891 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8083 -1.9566 4.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -2.0837 4.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -2.7754 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 -2.3766 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -3.9472 3.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2048 -5.1209 4.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -3.5706 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -4.2828 1.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -5.2720 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -5.9909 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -5.4305 -0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3447 -6.0369 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -4.0898 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -6.3487 -1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.4744 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -5.7970 -3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -7.3579 -3.3200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8385 -7.7505 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 -8.5730 -3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -6.6835 -4.5919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -5.4741 -4.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -5.0201 -3.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -4.6347 -5.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7159 -5.4843 -6.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0855 -4.6299 -7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -4.5658 -8.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -3.7768 -10.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -3.0323 -10.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 -3.0796 -8.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 -3.8855 -7.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.4556 -5.3430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -2.1977 -5.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -0.9970 -5.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -1.9847 -6.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 6.1312 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 5.8486 -2.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 5.5124 -3.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 4.5676 -4.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8242 5.5599 -5.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 3.6147 -4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 4.1293 -5.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 5.1356 -6.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 2.9066 -6.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 2.9029 -7.5086 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0429 2.1151 -8.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8730 1.3609 -9.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 1.2163 -7.5024 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8629 1.5226 -6.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4660 0.7351 -5.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.4429 -5.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 0.9167 -3.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 -0.1099 -2.7533 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2751 -0.6311 -1.9496 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3313 -1.2142 -2.8197 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4318 -1.6950 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5683 -2.2826 -2.5767 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -1.5841 -0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 0.2008 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.3681 -1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -0.8194 -1.2219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 -0.7660 -0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3096 -2.1967 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1785 -0.3609 1.1060 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1241 -0.2623 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.1634 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.2785 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 0.0274 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -1.0273 0.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4565 -0.8478 -0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5639 -1.1267 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 0.5287 -1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2548 1.1312 -0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6546 1.5736 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 1.1872 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 2.4086 1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 2.8330 2.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0560 3.6514 3.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 3.7029 2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 1.6705 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 0.5406 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 1.6376 4.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5474 2.7192 5.6868 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6796 2.5442 6.6926 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0516 1.1115 6.5726 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0729 0.4869 5.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0210 -0.1581 6.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -1.0143 7.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.0420 6.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 -0.6563 6.9760 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6495 0.2380 7.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8909 1.0023 6.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -1.6695 6.1973 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6029 -2.7139 5.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -3.8538 6.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -4.8253 5.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 -4.6961 4.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 -3.5472 3.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -2.5873 4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 8.1561 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 9.3160 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 8.2040 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 6.4054 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 7.8310 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 8.2030 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 9.0545 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 8.8834 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 7.2810 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 5.4231 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 3.3436 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 3.5545 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 5.5527 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 3.4803 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 5.0496 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 4.0270 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 6.6424 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 6.7314 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 5.4940 3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 3.4661 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 2.2993 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 1.1533 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 0.9089 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 -0.8301 7.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 0.4899 6.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 0.5022 5.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 -2.0588 6.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 -0.4440 6.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 -3.0231 4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8441 -1.9064 5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9177 -1.3747 3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 -2.3391 5.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -5.1122 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -5.0369 4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -6.0557 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -3.1718 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -4.4253 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 -2.7704 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -3.6924 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 -7.0958 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -5.5576 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -5.8559 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -3.2534 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -4.0048 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 -4.0484 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -6.9095 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -8.7656 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -7.7792 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -7.0003 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -9.3689 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 -8.9527 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -8.2511 -4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -7.1121 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -4.3052 -6.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 -5.8050 -6.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -6.3394 -6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -5.1344 -9.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -3.7300 -10.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -2.3829 -10.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 -2.5013 -8.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -3.8929 -7.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -3.5577 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -0.0425 -5.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 -0.9614 -4.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -0.9946 -6.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 5.7125 -3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 5.8899 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 6.3414 -5.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 4.9759 -6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 3.2776 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 4.1201 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 2.7933 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 3.8932 -7.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 2.3296 -7.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 2.7464 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 1.9602 -9.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.4194 -7.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 0.1751 -7.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 1.0896 -6.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 1.8166 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -0.9729 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -1.3686 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 0.2229 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -2.0524 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -0.5055 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7093 -3.3101 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 -1.6744 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -1.7997 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -2.3803 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.7802 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.6419 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -1.0835 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.6196 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -0.7202 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -0.7813 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 0.8141 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -2.0496 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -0.9344 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 -1.5612 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 -1.9267 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 1.1001 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.5669 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 1.9756 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 2.7387 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 3.8549 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 4.6527 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 3.1116 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7504 3.9805 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2309 4.6323 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 3.1081 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 3.7257 5.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 2.4845 6.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3106 2.7742 7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5249 3.2219 6.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 0.9348 6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 0.6191 7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -0.2524 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 0.7133 5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -1.2538 7.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.8783 8.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -0.4534 8.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 0.8213 5.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -1.1715 5.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.1275 6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -4.0371 7.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -5.7343 6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 -5.4648 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -3.4133 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -1.6963 3.6546 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
20 18 1 6 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
27 25 1 1 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
33 31 1 1 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
39 37 1 1 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
45 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
3 57 1 6 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 6 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
74 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
83 87 1 6 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
98101 1 1 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
104105 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
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 2 0 0 0 0
118119 1 0 0 0 0
119120 2 0 0 0 0
52 47 1 0 0 0 0
70 65 1 0 0 0 0
94 89 1 0 0 0 0
107103 1 0 0 0 0
120115 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
1123 1 0 0 0 0
2124 1 0 0 0 0
2125 1 0 0 0 0
4126 1 0 0 0 0
4127 1 0 0 0 0
4128 1 0 0 0 0
5129 1 0 0 0 0
8130 1 1 0 0 0
9131 1 0 0 0 0
9132 1 0 0 0 0
10133 1 6 0 0 0
11134 1 0 0 0 0
11135 1 0 0 0 0
11136 1 0 0 0 0
12137 1 0 0 0 0
12138 1 0 0 0 0
12139 1 0 0 0 0
13140 1 0 0 0 0
16141 1 0 0 0 0
16142 1 0 0 0 0
17143 1 0 0 0 0
21144 1 0 0 0 0
21145 1 0 0 0 0
21146 1 0 0 0 0
22147 1 0 0 0 0
22148 1 0 0 0 0
23149 1 0 0 0 0
23150 1 0 0 0 0
23151 1 0 0 0 0
24152 1 0 0 0 0
28153 1 0 0 0 0
28154 1 0 0 0 0
28155 1 0 0 0 0
29156 1 0 0 0 0
29157 1 0 0 0 0
29158 1 0 0 0 0
30159 1 0 0 0 0
34160 1 0 0 0 0
34161 1 0 0 0 0
34162 1 0 0 0 0
35163 1 0 0 0 0
35164 1 0 0 0 0
35165 1 0 0 0 0
36166 1 0 0 0 0
40167 1 0 0 0 0
40168 1 0 0 0 0
40169 1 0 0 0 0
41170 1 0 0 0 0
41171 1 0 0 0 0
41172 1 0 0 0 0
42173 1 0 0 0 0
45174 1 6 0 0 0
46175 1 0 0 0 0
46176 1 0 0 0 0
48177 1 0 0 0 0
49178 1 0 0 0 0
50179 1 0 0 0 0
51180 1 0 0 0 0
52181 1 0 0 0 0
53182 1 0 0 0 0
55183 1 0 0 0 0
55184 1 0 0 0 0
55185 1 0 0 0 0
59186 1 0 0 0 0
61187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
62190 1 0 0 0 0
62191 1 0 0 0 0
62192 1 0 0 0 0
66193 1 0 0 0 0
66194 1 0 0 0 0
67195 1 6 0 0 0
68196 1 0 0 0 0
69197 1 0 0 0 0
69198 1 0 0 0 0
70199 1 6 0 0 0
73200 1 0 0 0 0
74201 1 6 0 0 0
75202 1 0 0 0 0
75203 1 0 0 0 0
76204 1 0 0 0 0
76205 1 0 0 0 0
78206 1 0 0 0 0
78207 1 0 0 0 0
82208 1 0 0 0 0
84209 1 0 0 0 0
84210 1 0 0 0 0
84211 1 0 0 0 0
85212 1 0 0 0 0
85213 1 0 0 0 0
86214 1 0 0 0 0
86215 1 0 0 0 0
86216 1 0 0 0 0
90217 1 0 0 0 0
90218 1 0 0 0 0
91219 1 6 0 0 0
92220 1 0 0 0 0
93221 1 0 0 0 0
93222 1 0 0 0 0
94223 1 6 0 0 0
97224 1 0 0 0 0
99225 1 0 0 0 0
99226 1 0 0 0 0
99227 1 0 0 0 0
100228 1 0 0 0 0
100229 1 0 0 0 0
100230 1 0 0 0 0
104231 1 0 0 0 0
104232 1 0 0 0 0
105233 1 0 0 0 0
105234 1 0 0 0 0
106235 1 0 0 0 0
106236 1 0 0 0 0
107237 1 6 0 0 0
110238 1 0 0 0 0
111239 1 1 0 0 0
112240 1 0 0 0 0
112241 1 0 0 0 0
113242 1 0 0 0 0
114243 1 0 0 0 0
114244 1 0 0 0 0
116245 1 0 0 0 0
117246 1 0 0 0 0
118247 1 0 0 0 0
119248 1 0 0 0 0
120249 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003667
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115)/t51-,52-,53-,54-,55+,56+,57+,58+,59-,81-,82-,83-/m1/s1
> <INCHI_KEY>
DGKRSIOCIYNNHE-UHFFFAOYSA-N
> <FORMULA>
C83H129N17O20
> <MOLECULAR_WEIGHT>
1685.044
> <EXACT_MASS>
1683.959979622
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
177.48650180519542
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_LOGP>
-2.7377230989999988
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.736117643515671
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.359641211840852
> <JCHEM_POLAR_SURFACE_AREA>
543.0099999999999
> <JCHEM_REFRACTIVITY>
437.5465000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003667 (Cephaibol B)
RDKit 3D
249253 0 0 0 0 0 0 0 0999 V2000
-4.2325 8.3139 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 7.3059 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 7.0938 -1.7586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5834 8.4176 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 6.6663 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 5.4695 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 4.8573 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 4.7647 1.3688 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7418 4.0708 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 5.0886 1.1991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7153 4.3824 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 6.0683 2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 3.6527 1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 2.8491 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 2.9711 3.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 1.8016 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 0.9194 3.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 0.0226 4.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 0.0512 3.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 -0.9435 5.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9250 -0.1619 6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 -1.3224 5.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 -1.9566 4.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -2.0837 4.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 -2.7754 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 -2.3766 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 -3.9472 3.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2048 -5.1209 4.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -3.5706 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -4.2828 1.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 -5.2720 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -5.9909 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -5.4305 -0.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3447 -6.0369 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -4.0898 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -6.3487 -1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -6.4744 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -5.7970 -3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 -7.3579 -3.3200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8385 -7.7505 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 -8.5730 -3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 -6.6835 -4.5919 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -5.4741 -4.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -5.0201 -3.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -4.6347 -5.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7159 -5.4843 -6.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0855 -4.6299 -7.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 -4.5658 -8.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -3.7768 -10.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -3.0323 -10.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 -3.0796 -8.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 -3.8855 -7.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 -3.4556 -5.3430 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -2.1977 -5.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 -0.9970 -5.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 -1.9847 -6.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 6.1312 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 5.8486 -2.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 5.5124 -3.7867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 4.5676 -4.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8242 5.5599 -5.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 3.6147 -4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 4.1293 -5.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 5.1356 -6.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 2.9066 -6.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 2.9029 -7.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 2.1151 -8.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8730 1.3609 -9.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 1.2163 -7.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 1.5226 -6.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4660 0.7351 -5.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.4429 -5.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 0.9167 -3.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 -0.1099 -2.7533 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2751 -0.6311 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -1.2142 -2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -1.6950 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5683 -2.2826 -2.5767 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -1.5841 -0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 0.2008 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 1.3681 -1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 -0.8194 -1.2219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 -0.7660 -0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3096 -2.1967 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1785 -0.3609 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 -0.2623 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 0.1634 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.2785 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 0.0274 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -1.0273 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4565 -0.8478 -0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5639 -1.1267 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 0.5287 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 1.1312 -0.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6546 1.5736 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 1.1872 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 2.4086 1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 2.8330 2.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0560 3.6514 3.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4126 3.7029 2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4786 1.6705 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 0.5406 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6711 1.6376 4.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5474 2.7192 5.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6796 2.5442 6.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0516 1.1115 6.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 0.4869 5.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0210 -0.1581 6.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -1.0143 7.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.0420 6.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6492 -0.6563 6.9760 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6495 0.2380 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 1.0023 6.7936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -1.6695 6.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -2.7139 5.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -3.8538 6.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 -4.8253 5.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0787 -4.6961 4.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 -3.5472 3.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -2.5873 4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 8.1561 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 9.3160 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 8.2040 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 6.4054 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 7.8310 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 8.2030 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 9.0545 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 8.8834 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 7.2810 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 5.4231 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 3.3436 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 3.5545 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 5.5527 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6904 3.4803 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 5.0496 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 4.0270 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 6.6424 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 6.7314 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 5.4940 3.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 3.4661 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 2.2993 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 1.1533 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 0.9089 4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 -0.8301 7.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 0.4899 6.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 0.5022 5.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 -2.0588 6.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 -0.4440 6.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 -3.0231 4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8441 -1.9064 5.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9177 -1.3747 3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 -2.3391 5.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -5.1122 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -5.0369 4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -6.0557 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -3.1718 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -4.4253 3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 -2.7704 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -3.6924 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 -7.0958 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9197 -5.5576 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -5.8559 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -3.2534 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -4.0048 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 -4.0484 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -6.9095 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 -8.7656 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -7.7792 -3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -7.0003 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -9.3689 -4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 -8.9527 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -8.2511 -4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 -7.1121 -5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -4.3052 -6.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 -5.8050 -6.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -6.3394 -6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -5.1344 -9.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 -3.7300 -10.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 -2.3829 -10.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 -2.5013 -8.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 -3.8929 -7.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -3.5577 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -0.0425 -5.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 -0.9614 -4.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -0.9946 -6.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 5.7125 -3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 5.8899 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 6.3414 -5.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 4.9759 -6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 3.2776 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 4.1201 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 2.7933 -4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 3.8932 -7.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 2.3296 -7.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 2.7464 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 1.9602 -9.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.4194 -7.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 0.1751 -7.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 1.0896 -6.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 1.8166 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7121 -0.9729 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -1.3686 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 0.2229 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -2.0524 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -0.5055 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7093 -3.3101 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 -1.6744 -2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -1.7997 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -2.3803 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -2.7802 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7876 -2.6419 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 -1.0835 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3247 0.6196 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -0.7202 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -0.7813 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 0.8141 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 -2.0496 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -0.9344 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 -1.5612 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 -1.9267 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 1.1001 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.5669 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 1.9756 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 2.7387 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 3.8549 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 4.6527 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 3.1116 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7504 3.9805 3.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2309 4.6323 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 3.1081 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 3.7257 5.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 2.4845 6.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3106 2.7742 7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5249 3.2219 6.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0945 0.9348 6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 0.6191 7.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -0.2524 4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 0.7133 5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -1.2538 7.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 0.8783 8.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -0.4534 8.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 0.8213 5.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -1.1715 5.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.1275 6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -4.0371 7.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 -5.7343 6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 -5.4648 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -3.4133 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -1.6963 3.6546 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 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
8 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
20 18 1 6
20 21 1 0
20 22 1 0
22 23 1 0
20 24 1 0
24 25 1 0
25 26 2 0
27 25 1 1
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 2 0
33 31 1 1
33 34 1 0
33 35 1 0
33 36 1 0
36 37 1 0
37 38 2 0
39 37 1 1
39 40 1 0
39 41 1 0
39 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
45 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
3 57 1 6
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
60 63 1 6
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 2 0
74 80 1 0
80 81 2 0
80 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
83 87 1 6
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
98101 1 1
101102 2 0
101103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 2 0
108110 1 0
110111 1 0
111112 1 0
112113 1 0
111114 1 0
114115 1 0
115116 2 0
116117 1 0
117118 2 0
118119 1 0
119120 2 0
52 47 1 0
70 65 1 0
94 89 1 0
107103 1 0
120115 1 0
1121 1 0
1122 1 0
1123 1 0
2124 1 0
2125 1 0
4126 1 0
4127 1 0
4128 1 0
5129 1 0
8130 1 1
9131 1 0
9132 1 0
10133 1 6
11134 1 0
11135 1 0
11136 1 0
12137 1 0
12138 1 0
12139 1 0
13140 1 0
16141 1 0
16142 1 0
17143 1 0
21144 1 0
21145 1 0
21146 1 0
22147 1 0
22148 1 0
23149 1 0
23150 1 0
23151 1 0
24152 1 0
28153 1 0
28154 1 0
28155 1 0
29156 1 0
29157 1 0
29158 1 0
30159 1 0
34160 1 0
34161 1 0
34162 1 0
35163 1 0
35164 1 0
35165 1 0
36166 1 0
40167 1 0
40168 1 0
40169 1 0
41170 1 0
41171 1 0
41172 1 0
42173 1 0
45174 1 6
46175 1 0
46176 1 0
48177 1 0
49178 1 0
50179 1 0
51180 1 0
52181 1 0
53182 1 0
55183 1 0
55184 1 0
55185 1 0
59186 1 0
61187 1 0
61188 1 0
61189 1 0
62190 1 0
62191 1 0
62192 1 0
66193 1 0
66194 1 0
67195 1 6
68196 1 0
69197 1 0
69198 1 0
70199 1 6
73200 1 0
74201 1 6
75202 1 0
75203 1 0
76204 1 0
76205 1 0
78206 1 0
78207 1 0
82208 1 0
84209 1 0
84210 1 0
84211 1 0
85212 1 0
85213 1 0
86214 1 0
86215 1 0
86216 1 0
90217 1 0
90218 1 0
91219 1 6
92220 1 0
93221 1 0
93222 1 0
94223 1 6
97224 1 0
99225 1 0
99226 1 0
99227 1 0
100228 1 0
100229 1 0
100230 1 0
104231 1 0
104232 1 0
105233 1 0
105234 1 0
106235 1 0
106236 1 0
107237 1 6
110238 1 0
111239 1 1
112240 1 0
112241 1 0
113242 1 0
114243 1 0
114244 1 0
116245 1 0
117246 1 0
118247 1 0
119248 1 0
120249 1 0
M END
PDB for NP0003667 (Cephaibol B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.232 8.314 -0.829 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.733 7.306 -1.859 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.270 7.094 -1.759 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.583 8.418 -2.020 0.00 0.00 C+0 HETATM 5 N UNK 0 -1.835 6.666 -0.405 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.353 5.470 0.115 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.209 4.857 -0.668 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.122 4.765 1.369 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.742 4.071 1.367 0.00 0.00 C+0 HETATM 10 C UNK 0 0.344 5.089 1.199 0.00 0.00 C+0 HETATM 11 C UNK 0 1.715 4.382 1.204 0.00 0.00 C+0 HETATM 12 C UNK 0 0.294 6.068 2.339 0.00 0.00 C+0 HETATM 13 N UNK 0 -3.073 3.653 1.502 0.00 0.00 N+0 HETATM 14 C UNK 0 -3.293 2.849 2.627 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.659 2.971 3.696 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.341 1.802 2.513 0.00 0.00 C+0 HETATM 17 N UNK 0 -4.481 0.919 3.621 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.462 0.023 4.026 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.374 0.051 3.350 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.539 -0.944 5.138 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.925 -0.162 6.347 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.896 -1.322 5.589 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.808 -1.957 4.602 0.00 0.00 C+0 HETATM 24 N UNK 0 -2.644 -2.084 4.859 0.00 0.00 N+0 HETATM 25 C UNK 0 -2.710 -2.775 3.657 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.578 -2.377 2.797 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.867 -3.947 3.239 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.205 -5.121 4.138 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.430 -3.571 3.508 0.00 0.00 C+0 HETATM 30 N UNK 0 -2.140 -4.283 1.868 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.510 -5.272 1.079 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.608 -5.991 1.548 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.932 -5.431 -0.315 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.345 -6.037 -0.382 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.014 -4.090 -1.013 0.00 0.00 C+0 HETATM 36 N UNK 0 -1.082 -6.349 -1.052 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.265 -6.474 -2.455 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.165 -5.797 -3.047 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.456 -7.358 -3.320 0.00 0.00 C+0 HETATM 40 C UNK 0 0.839 -7.750 -2.696 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.305 -8.573 -3.624 0.00 0.00 C+0 HETATM 42 N UNK 0 -0.182 -6.684 -4.592 0.00 0.00 N+0 HETATM 43 C UNK 0 0.518 -5.474 -4.567 0.00 0.00 C+0 HETATM 44 O UNK 0 0.892 -5.020 -3.421 0.00 0.00 O+0 HETATM 45 C UNK 0 0.886 -4.635 -5.710 0.00 0.00 C+0 HETATM 46 C UNK 0 1.716 -5.484 -6.689 0.00 0.00 C+0 HETATM 47 C UNK 0 2.086 -4.630 -7.861 0.00 0.00 C+0 HETATM 48 C UNK 0 1.253 -4.566 -8.950 0.00 0.00 C+0 HETATM 49 C UNK 0 1.542 -3.777 -10.042 0.00 0.00 C+0 HETATM 50 C UNK 0 2.698 -3.032 -10.041 0.00 0.00 C+0 HETATM 51 C UNK 0 3.558 -3.080 -8.950 0.00 0.00 C+0 HETATM 52 C UNK 0 3.238 -3.886 -7.862 0.00 0.00 C+0 HETATM 53 N UNK 0 1.637 -3.456 -5.343 0.00 0.00 N+0 HETATM 54 C UNK 0 1.325 -2.198 -5.844 0.00 0.00 C+0 HETATM 55 C UNK 0 2.107 -0.997 -5.460 0.00 0.00 C+0 HETATM 56 O UNK 0 0.362 -1.985 -6.657 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.729 6.131 -2.744 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.487 5.849 -2.591 0.00 0.00 O+0 HETATM 59 N UNK 0 -2.405 5.512 -3.787 0.00 0.00 N+0 HETATM 60 C UNK 0 -1.783 4.568 -4.726 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.824 5.560 -5.523 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.849 3.615 -4.114 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.723 4.129 -5.729 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.441 5.136 -6.268 0.00 0.00 O+0 HETATM 65 N UNK 0 -3.042 2.907 -6.259 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.978 2.903 -7.509 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.043 2.115 -8.423 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.873 1.361 -9.258 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.217 1.216 -7.502 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.863 1.523 -6.124 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.466 0.735 -5.048 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.961 -0.443 -5.373 0.00 0.00 O+0 HETATM 73 N UNK 0 -2.498 0.917 -3.648 0.00 0.00 N+0 HETATM 74 C UNK 0 -2.054 -0.110 -2.753 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.275 -0.631 -1.950 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.331 -1.214 -2.820 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.432 -1.695 -1.971 0.00 0.00 C+0 HETATM 78 N UNK 0 -6.568 -2.283 -2.577 0.00 0.00 N+0 HETATM 79 O UNK 0 -5.356 -1.584 -0.724 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.034 0.201 -1.736 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.914 1.368 -1.327 0.00 0.00 O+0 HETATM 82 N UNK 0 -0.193 -0.819 -1.222 0.00 0.00 N+0 HETATM 83 C UNK 0 0.839 -0.766 -0.233 0.00 0.00 C+0 HETATM 84 C UNK 0 1.310 -2.197 -0.030 0.00 0.00 C+0 HETATM 85 C UNK 0 0.179 -0.361 1.106 0.00 0.00 C+0 HETATM 86 C UNK 0 1.124 -0.262 2.241 0.00 0.00 C+0 HETATM 87 C UNK 0 1.916 0.163 -0.490 0.00 0.00 C+0 HETATM 88 O UNK 0 1.514 1.278 -1.024 0.00 0.00 O+0 HETATM 89 N UNK 0 3.310 0.027 -0.249 0.00 0.00 N+0 HETATM 90 C UNK 0 4.158 -1.027 0.218 0.00 0.00 C+0 HETATM 91 C UNK 0 5.457 -0.848 -0.596 0.00 0.00 C+0 HETATM 92 O UNK 0 6.564 -1.127 0.169 0.00 0.00 O+0 HETATM 93 C UNK 0 5.419 0.529 -1.172 0.00 0.00 C+0 HETATM 94 C UNK 0 4.255 1.131 -0.421 0.00 0.00 C+0 HETATM 95 C UNK 0 4.655 1.574 0.942 0.00 0.00 C+0 HETATM 96 O UNK 0 3.979 1.187 1.924 0.00 0.00 O+0 HETATM 97 N UNK 0 5.771 2.409 1.173 0.00 0.00 N+0 HETATM 98 C UNK 0 6.165 2.833 2.518 0.00 0.00 C+0 HETATM 99 C UNK 0 5.056 3.651 3.091 0.00 0.00 C+0 HETATM 100 C UNK 0 7.413 3.703 2.409 0.00 0.00 C+0 HETATM 101 C UNK 0 6.479 1.671 3.361 0.00 0.00 C+0 HETATM 102 O UNK 0 6.588 0.541 2.753 0.00 0.00 O+0 HETATM 103 N UNK 0 6.671 1.638 4.747 0.00 0.00 N+0 HETATM 104 C UNK 0 6.547 2.719 5.687 0.00 0.00 C+0 HETATM 105 C UNK 0 7.680 2.544 6.693 0.00 0.00 C+0 HETATM 106 C UNK 0 8.052 1.111 6.573 0.00 0.00 C+0 HETATM 107 C UNK 0 7.073 0.487 5.565 0.00 0.00 C+0 HETATM 108 C UNK 0 6.021 -0.158 6.302 0.00 0.00 C+0 HETATM 109 O UNK 0 6.337 -1.014 7.184 0.00 0.00 O+0 HETATM 110 N UNK 0 4.604 0.042 6.170 0.00 0.00 N+0 HETATM 111 C UNK 0 3.649 -0.656 6.976 0.00 0.00 C+0 HETATM 112 C UNK 0 2.650 0.238 7.676 0.00 0.00 C+0 HETATM 113 O UNK 0 1.891 1.002 6.794 0.00 0.00 O+0 HETATM 114 C UNK 0 2.816 -1.670 6.197 0.00 0.00 C+0 HETATM 115 C UNK 0 3.603 -2.714 5.554 0.00 0.00 C+0 HETATM 116 C UNK 0 3.949 -3.854 6.240 0.00 0.00 C+0 HETATM 117 C UNK 0 4.680 -4.825 5.599 0.00 0.00 C+0 HETATM 118 C UNK 0 5.079 -4.696 4.294 0.00 0.00 C+0 HETATM 119 C UNK 0 4.738 -3.547 3.585 0.00 0.00 C+0 HETATM 120 C UNK 0 4.003 -2.587 4.251 0.00 0.00 C+0 HETATM 121 H UNK 0 -3.732 8.156 0.153 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.914 9.316 -1.171 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.308 8.204 -0.700 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.346 6.405 -1.920 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.906 7.831 -2.848 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.498 8.203 -2.002 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.804 9.055 -1.141 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.905 8.883 -2.954 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.191 7.281 0.090 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.127 5.423 2.241 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.677 3.344 0.560 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.681 3.555 2.343 0.00 0.00 H+0 HETATM 133 H UNK 0 0.289 5.553 0.198 0.00 0.00 H+0 HETATM 134 H UNK 0 1.690 3.480 0.572 0.00 0.00 H+0 HETATM 135 H UNK 0 2.505 5.050 0.821 0.00 0.00 H+0 HETATM 136 H UNK 0 1.929 4.027 2.239 0.00 0.00 H+0 HETATM 137 H UNK 0 1.250 6.642 2.357 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.574 6.731 2.250 0.00 0.00 H+0 HETATM 139 H UNK 0 0.129 5.494 3.286 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.642 3.466 0.629 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.326 2.299 2.252 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.155 1.153 1.606 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.379 0.909 4.196 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.663 -0.830 7.163 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.751 0.490 6.702 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.116 0.502 5.996 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.832 -2.059 6.460 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.425 -0.444 6.082 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.562 -3.023 4.485 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.844 -1.906 5.082 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.918 -1.375 3.688 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.973 -2.339 5.598 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.486 -5.112 4.981 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.219 -5.037 4.572 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.046 -6.056 3.570 0.00 0.00 H+0 HETATM 156 H UNK 0 0.084 -3.172 2.608 0.00 0.00 H+0 HETATM 157 H UNK 0 0.112 -4.425 3.955 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.399 -2.770 4.303 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.920 -3.692 1.418 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.211 -7.096 -0.139 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.920 -5.558 0.437 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.769 -5.856 -1.374 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.935 -3.253 -0.294 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.209 -4.005 -1.789 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.958 -4.048 -1.570 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.348 -6.910 -0.591 0.00 0.00 H+0 HETATM 167 H UNK 0 0.733 -8.766 -2.257 0.00 0.00 H+0 HETATM 168 H UNK 0 1.622 -7.779 -3.492 0.00 0.00 H+0 HETATM 169 H UNK 0 1.179 -7.000 -1.960 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.752 -9.369 -4.120 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.691 -8.953 -2.650 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.210 -8.251 -4.190 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.502 -7.112 -5.459 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.025 -4.305 -6.262 0.00 0.00 H+0 HETATM 175 H UNK 0 2.607 -5.805 -6.153 0.00 0.00 H+0 HETATM 176 H UNK 0 1.120 -6.339 -6.997 0.00 0.00 H+0 HETATM 177 H UNK 0 0.333 -5.134 -9.005 0.00 0.00 H+0 HETATM 178 H UNK 0 0.877 -3.730 -10.908 0.00 0.00 H+0 HETATM 179 H UNK 0 2.995 -2.383 -10.870 0.00 0.00 H+0 HETATM 180 H UNK 0 4.465 -2.501 -8.938 0.00 0.00 H+0 HETATM 181 H UNK 0 3.930 -3.893 -7.026 0.00 0.00 H+0 HETATM 182 H UNK 0 2.441 -3.558 -4.671 0.00 0.00 H+0 HETATM 183 H UNK 0 1.554 -0.043 -5.694 0.00 0.00 H+0 HETATM 184 H UNK 0 2.366 -0.961 -4.398 0.00 0.00 H+0 HETATM 185 H UNK 0 3.099 -0.995 -6.006 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.421 5.713 -3.943 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.024 5.890 -4.865 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.532 6.341 -5.856 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.527 4.976 -6.404 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.105 3.278 -3.112 0.00 0.00 H+0 HETATM 191 H UNK 0 0.170 4.120 -3.974 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.626 2.793 -4.825 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.184 3.893 -7.820 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.862 2.330 -7.234 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.409 2.746 -9.039 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.615 1.960 -9.534 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.161 1.419 -7.499 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.423 0.175 -7.766 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.992 1.090 -6.409 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.878 1.817 -3.283 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.712 -0.973 -3.344 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.882 -1.369 -1.247 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.638 0.223 -1.334 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.854 -2.052 -3.402 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.701 -0.505 -3.589 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.709 -3.310 -2.657 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.311 -1.674 -2.959 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.351 -1.800 -1.649 0.00 0.00 H+0 HETATM 209 H UNK 0 1.774 -2.380 0.951 0.00 0.00 H+0 HETATM 210 H UNK 0 0.334 -2.780 0.054 0.00 0.00 H+0 HETATM 211 H UNK 0 1.788 -2.642 -0.901 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.625 -1.083 1.361 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.325 0.620 0.990 0.00 0.00 H+0 HETATM 214 H UNK 0 0.718 -0.720 3.180 0.00 0.00 H+0 HETATM 215 H UNK 0 2.077 -0.781 2.075 0.00 0.00 H+0 HETATM 216 H UNK 0 1.304 0.814 2.559 0.00 0.00 H+0 HETATM 217 H UNK 0 3.857 -2.050 -0.005 0.00 0.00 H+0 HETATM 218 H UNK 0 4.479 -0.934 1.277 0.00 0.00 H+0 HETATM 219 H UNK 0 5.463 -1.561 -1.472 0.00 0.00 H+0 HETATM 220 H UNK 0 7.081 -1.927 -0.141 0.00 0.00 H+0 HETATM 221 H UNK 0 6.356 1.100 -1.043 0.00 0.00 H+0 HETATM 222 H UNK 0 5.184 0.567 -2.257 0.00 0.00 H+0 HETATM 223 H UNK 0 3.797 1.976 -0.970 0.00 0.00 H+0 HETATM 224 H UNK 0 6.333 2.739 0.382 0.00 0.00 H+0 HETATM 225 H UNK 0 4.310 3.855 2.299 0.00 0.00 H+0 HETATM 226 H UNK 0 5.382 4.653 3.450 0.00 0.00 H+0 HETATM 227 H UNK 0 4.539 3.112 3.924 0.00 0.00 H+0 HETATM 228 H UNK 0 7.750 3.981 3.409 0.00 0.00 H+0 HETATM 229 H UNK 0 7.231 4.632 1.837 0.00 0.00 H+0 HETATM 230 H UNK 0 8.253 3.108 1.966 0.00 0.00 H+0 HETATM 231 H UNK 0 6.531 3.726 5.298 0.00 0.00 H+0 HETATM 232 H UNK 0 5.618 2.485 6.286 0.00 0.00 H+0 HETATM 233 H UNK 0 7.311 2.774 7.733 0.00 0.00 H+0 HETATM 234 H UNK 0 8.525 3.222 6.506 0.00 0.00 H+0 HETATM 235 H UNK 0 9.095 0.935 6.240 0.00 0.00 H+0 HETATM 236 H UNK 0 7.938 0.619 7.564 0.00 0.00 H+0 HETATM 237 H UNK 0 7.632 -0.252 4.988 0.00 0.00 H+0 HETATM 238 H UNK 0 4.285 0.713 5.457 0.00 0.00 H+0 HETATM 239 H UNK 0 4.140 -1.254 7.785 0.00 0.00 H+0 HETATM 240 H UNK 0 3.114 0.878 8.438 0.00 0.00 H+0 HETATM 241 H UNK 0 1.922 -0.453 8.183 0.00 0.00 H+0 HETATM 242 H UNK 0 2.050 0.821 5.854 0.00 0.00 H+0 HETATM 243 H UNK 0 2.131 -1.172 5.461 0.00 0.00 H+0 HETATM 244 H UNK 0 2.112 -2.127 6.950 0.00 0.00 H+0 HETATM 245 H UNK 0 3.678 -4.037 7.269 0.00 0.00 H+0 HETATM 246 H UNK 0 4.957 -5.734 6.150 0.00 0.00 H+0 HETATM 247 H UNK 0 5.659 -5.465 3.797 0.00 0.00 H+0 HETATM 248 H UNK 0 5.033 -3.413 2.557 0.00 0.00 H+0 HETATM 249 H UNK 0 3.760 -1.696 3.655 0.00 0.00 H+0 CONECT 1 2 121 122 123 CONECT 2 1 3 124 125 CONECT 3 2 4 5 57 CONECT 4 3 126 127 128 CONECT 5 3 6 129 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 13 130 CONECT 9 8 10 131 132 CONECT 10 9 11 12 133 CONECT 11 10 134 135 136 CONECT 12 10 137 138 139 CONECT 13 8 14 140 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 141 142 CONECT 17 16 18 143 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 24 CONECT 21 20 144 145 146 CONECT 22 20 23 147 148 CONECT 23 22 149 150 151 CONECT 24 20 25 152 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 30 CONECT 28 27 153 154 155 CONECT 29 27 156 157 158 CONECT 30 27 31 159 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 36 CONECT 34 33 160 161 162 CONECT 35 33 163 164 165 CONECT 36 33 37 166 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 42 CONECT 40 39 167 168 169 CONECT 41 39 170 171 172 CONECT 42 39 43 173 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 53 174 CONECT 46 45 47 175 176 CONECT 47 46 48 52 CONECT 48 47 49 177 CONECT 49 48 50 178 CONECT 50 49 51 179 CONECT 51 50 52 180 CONECT 52 51 47 181 CONECT 53 45 54 182 CONECT 54 53 55 56 CONECT 55 54 183 184 185 CONECT 56 54 CONECT 57 3 58 59 CONECT 58 57 CONECT 59 57 60 186 CONECT 60 59 61 62 63 CONECT 61 60 187 188 189 CONECT 62 60 190 191 192 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 70 CONECT 66 65 67 193 194 CONECT 67 66 68 69 195 CONECT 68 67 196 CONECT 69 67 70 197 198 CONECT 70 69 71 65 199 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 200 CONECT 74 73 75 80 201 CONECT 75 74 76 202 203 CONECT 76 75 77 204 205 CONECT 77 76 78 79 CONECT 78 77 206 207 CONECT 79 77 CONECT 80 74 81 82 CONECT 81 80 CONECT 82 80 83 208 CONECT 83 82 84 85 87 CONECT 84 83 209 210 211 CONECT 85 83 86 212 213 CONECT 86 85 214 215 216 CONECT 87 83 88 89 CONECT 88 87 CONECT 89 87 90 94 CONECT 90 89 91 217 218 CONECT 91 90 92 93 219 CONECT 92 91 220 CONECT 93 91 94 221 222 CONECT 94 93 95 89 223 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 224 CONECT 98 97 99 100 101 CONECT 99 98 225 226 227 CONECT 100 98 228 229 230 CONECT 101 98 102 103 CONECT 102 101 CONECT 103 101 104 107 CONECT 104 103 105 231 232 CONECT 105 104 106 233 234 CONECT 106 105 107 235 236 CONECT 107 106 108 103 237 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 238 CONECT 111 110 112 114 239 CONECT 112 111 113 240 241 CONECT 113 112 242 CONECT 114 111 115 243 244 CONECT 115 114 116 120 CONECT 116 115 117 245 CONECT 117 116 118 246 CONECT 118 117 119 247 CONECT 119 118 120 248 CONECT 120 119 115 249 CONECT 121 1 CONECT 122 1 CONECT 123 1 CONECT 124 2 CONECT 125 2 CONECT 126 4 CONECT 127 4 CONECT 128 4 CONECT 129 5 CONECT 130 8 CONECT 131 9 CONECT 132 9 CONECT 133 10 CONECT 134 11 CONECT 135 11 CONECT 136 11 CONECT 137 12 CONECT 138 12 CONECT 139 12 CONECT 140 13 CONECT 141 16 CONECT 142 16 CONECT 143 17 CONECT 144 21 CONECT 145 21 CONECT 146 21 CONECT 147 22 CONECT 148 22 CONECT 149 23 CONECT 150 23 CONECT 151 23 CONECT 152 24 CONECT 153 28 CONECT 154 28 CONECT 155 28 CONECT 156 29 CONECT 157 29 CONECT 158 29 CONECT 159 30 CONECT 160 34 CONECT 161 34 CONECT 162 34 CONECT 163 35 CONECT 164 35 CONECT 165 35 CONECT 166 36 CONECT 167 40 CONECT 168 40 CONECT 169 40 CONECT 170 41 CONECT 171 41 CONECT 172 41 CONECT 173 42 CONECT 174 45 CONECT 175 46 CONECT 176 46 CONECT 177 48 CONECT 178 49 CONECT 179 50 CONECT 180 51 CONECT 181 52 CONECT 182 53 CONECT 183 55 CONECT 184 55 CONECT 185 55 CONECT 186 59 CONECT 187 61 CONECT 188 61 CONECT 189 61 CONECT 190 62 CONECT 191 62 CONECT 192 62 CONECT 193 66 CONECT 194 66 CONECT 195 67 CONECT 196 68 CONECT 197 69 CONECT 198 69 CONECT 199 70 CONECT 200 73 CONECT 201 74 CONECT 202 75 CONECT 203 75 CONECT 204 76 CONECT 205 76 CONECT 206 78 CONECT 207 78 CONECT 208 82 CONECT 209 84 CONECT 210 84 CONECT 211 84 CONECT 212 85 CONECT 213 85 CONECT 214 86 CONECT 215 86 CONECT 216 86 CONECT 217 90 CONECT 218 90 CONECT 219 91 CONECT 220 92 CONECT 221 93 CONECT 222 93 CONECT 223 94 CONECT 224 97 CONECT 225 99 CONECT 226 99 CONECT 227 99 CONECT 228 100 CONECT 229 100 CONECT 230 100 CONECT 231 104 CONECT 232 104 CONECT 233 105 CONECT 234 105 CONECT 235 106 CONECT 236 106 CONECT 237 107 CONECT 238 110 CONECT 239 111 CONECT 240 112 CONECT 241 112 CONECT 242 113 CONECT 243 114 CONECT 244 114 CONECT 245 116 CONECT 246 117 CONECT 247 118 CONECT 248 119 CONECT 249 120 MASTER 0 0 0 0 0 0 0 0 249 0 506 0 END SMILES for NP0003667 (Cephaibol B)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0003667 (Cephaibol B)InChI=1S/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115)/t51-,52-,53-,54-,55+,56+,57+,58+,59-,81-,82-,83-/m1/s1 3D Structure for NP0003667 (Cephaibol B) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C83H129N17O20 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1685.0440 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1683.95998 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(4R)-1-{2-[(2R)-2-[(2S)-2-{2-[(2R)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-2-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylbutanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-N-[(2R)-1-[(2R,4R)-4-hydroxy-2-({1-[(2S)-2-{[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CCC(N)=O)C(=O)NC(C)(CC)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H129N17O20/c1-20-81(17,97-70(115)78(11,12)95-69(114)77(9,10)94-68(113)76(7,8)90-63(108)56(86-48(6)102)40-50-32-27-24-28-33-50)71(116)85-43-61(106)88-55(38-47(4)5)64(109)92-82(18,21-2)72(117)96-80(15,16)74(119)99-44-52(103)41-58(99)66(111)89-54(35-36-60(84)105)62(107)93-83(19,22-3)75(120)100-45-53(104)42-59(100)67(112)91-79(13,14)73(118)98-37-29-34-57(98)65(110)87-51(46-101)39-49-30-25-23-26-31-49/h23-28,30-33,47,51-59,101,103-104H,20-22,29,34-46H2,1-19H3,(H2,84,105)(H,85,116)(H,86,102)(H,87,110)(H,88,106)(H,89,111)(H,90,108)(H,91,112)(H,92,109)(H,93,107)(H,94,113)(H,95,114)(H,96,117)(H,97,115) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DGKRSIOCIYNNHE-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Species Where Detected |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015499 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 19232448 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21129157 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||
