Showing NP-Card for Heptaibin (NP0003450)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:42:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003450 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Heptaibin | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Heptaibin is found in Emericellopsis. Heptaibin was first documented in 2000 (PMID: 10994817). Based on a literature review very few articles have been published on (2S)-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-2-({hydroxy[(2S,4R)-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-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]ethylidene}amino)-4-methylpentylidene]amino}-2-methylpropylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003450 (Heptaibin)
Mrv1652307012117093D
229232 0 0 0 0 999 V2000
-1.8401 2.4700 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 1.5912 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 1.8295 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 0.5230 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -0.3383 0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6897 0.0051 -0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9168 1.4711 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 2.4062 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 3.7678 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 4.2253 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6773 3.2863 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4754 1.9409 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -1.7754 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5466 -1.9694 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -2.8240 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -4.1978 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8935 -4.6208 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -4.3969 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 -5.0950 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 -4.8031 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -6.1623 1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -7.1227 2.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8650 -7.9422 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -8.0188 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -6.3810 4.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2715 -5.4102 4.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -6.7329 5.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -5.9301 6.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3989 -6.5095 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -6.0679 7.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -4.5357 6.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -4.2520 4.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -3.4166 7.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -2.0925 6.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7488 -1.5272 6.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -1.4668 7.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 -1.0473 5.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 -0.4213 4.7221 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0557 0.9269 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 1.4015 5.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 1.7032 5.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 3.0649 5.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9530 3.1764 6.9529 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3462 2.7416 7.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7812 2.9741 8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.3471 6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 3.9735 4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 3.5955 4.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 5.1964 4.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 6.1712 3.3626 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1589 6.7363 3.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 7.3970 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 5.6542 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 4.4797 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 6.3996 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 5.8206 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6425 5.6048 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 4.4221 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 6.5547 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 6.9689 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 6.9143 -2.8474 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 6.7014 -3.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5628 7.6469 -4.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7628 8.3441 -4.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 8.6525 -4.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3595 7.6520 -3.8658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9757 6.9068 -5.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 7.5871 -5.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 5.6006 -5.4527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 5.0671 -6.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8989 5.1497 -7.7527 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0780 4.3415 -7.3049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1508 4.4370 -8.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 3.7618 -8.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 5.1310 -9.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 3.7087 -6.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 2.8827 -5.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 3.2741 -7.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 1.9497 -7.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5391 1.0025 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 1.9736 -8.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 1.5227 -5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 2.3213 -5.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 0.2882 -5.6127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 -0.6958 -6.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6546 -1.7025 -5.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0147 -1.7359 -6.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -1.1971 -4.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5258 -0.1544 -4.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3232 -0.8809 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.5640 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.8625 -4.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -2.5624 -3.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6630 -1.5855 -3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -3.5173 -5.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -3.3867 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 -2.9567 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -4.6512 -2.5795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -5.4731 -1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2260 -5.9335 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0518 -6.7149 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -6.5806 -1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0055 -7.6076 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 -7.4522 -3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -8.4054 -4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -9.5438 -4.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -9.7009 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -8.7538 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -1.0948 7.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5072 -0.9439 8.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 -1.5196 7.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 2.0867 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 2.4519 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 3.4927 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 0.3269 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -0.0878 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -0.1352 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 -0.6347 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1172 2.1027 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5074 4.5188 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4954 5.2788 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 3.6330 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7567 1.2297 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -2.5783 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -4.3086 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8679 -4.0754 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -5.7006 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -4.4555 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 -3.6034 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 -5.3456 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 -6.3299 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -8.8632 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 -8.3298 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -7.4008 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -7.4423 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -8.4588 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -8.8236 3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -7.5449 5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -5.7965 8.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -7.4563 7.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -6.8304 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -5.7366 6.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -7.1009 7.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -5.4004 8.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -3.5177 8.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.2055 5.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -1.1751 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -1.0200 5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 -0.2911 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 1.3363 4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 3.3914 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 2.5910 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 4.2313 7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 3.4250 6.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 3.9797 8.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 2.8587 8.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 2.1787 9.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.2077 5.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 0.7313 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 0.8601 7.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 5.4560 4.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 7.3389 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 7.4165 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 5.9334 4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 7.2270 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 7.8207 4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 8.1720 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 7.3525 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 6.5671 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 5.0557 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 4.9184 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 3.6469 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 4.4277 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 4.2322 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 5.6826 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 7.1047 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 7.1332 -5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 9.1554 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 9.4022 -3.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 9.0582 -5.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 8.2464 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 4.9724 -4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 5.7718 -7.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 4.7114 -8.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 6.1840 -7.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 3.2669 -7.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 4.6889 -6.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8074 3.7296 -7.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8933 3.2710 -8.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 4.0574 -7.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 1.5954 -8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 0.4286 -8.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 0.2768 -7.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6336 2.1075 -7.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 2.8954 -8.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 1.1244 -8.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 -1.1510 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -0.2096 -7.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.7257 -5.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -0.8852 -5.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -0.7673 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -2.0757 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 0.6389 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -2.0872 -5.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 -1.2745 -4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -2.1502 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -0.7003 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -4.4303 -4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -3.0394 -6.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 -3.7800 -4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -4.9995 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -4.7752 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -5.0665 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 -6.4413 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -6.8035 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 -7.1173 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 -6.1771 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -6.5804 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 -8.2421 -5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -10.2753 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -10.6175 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -8.9418 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -0.0808 6.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -0.2473 9.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.8996 9.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -0.4496 8.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 -2.5856 7.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8604 -0.9437 8.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -1.3648 6.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
5 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 1 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 1 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 6 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
50 53 1 6 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 6 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 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 2 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 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 2 0 0 0 0
70 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
79 82 1 1 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
93 96 1 1 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
99102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
34109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
12 7 1 0 0 0 0
66 61 1 0 0 0 0
89 84 1 0 0 0 0
108103 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
4115 1 0 0 0 0
5116 1 1 0 0 0
6117 1 0 0 0 0
6118 1 0 0 0 0
8119 1 0 0 0 0
9120 1 0 0 0 0
10121 1 0 0 0 0
11122 1 0 0 0 0
12123 1 0 0 0 0
15124 1 0 0 0 0
17125 1 0 0 0 0
17126 1 0 0 0 0
17127 1 0 0 0 0
18128 1 0 0 0 0
18129 1 0 0 0 0
18130 1 0 0 0 0
21131 1 0 0 0 0
23132 1 0 0 0 0
23133 1 0 0 0 0
23134 1 0 0 0 0
24135 1 0 0 0 0
24136 1 0 0 0 0
24137 1 0 0 0 0
27138 1 0 0 0 0
29139 1 0 0 0 0
29140 1 0 0 0 0
29141 1 0 0 0 0
30142 1 0 0 0 0
30143 1 0 0 0 0
30144 1 0 0 0 0
33145 1 0 0 0 0
34146 1 6 0 0 0
37147 1 0 0 0 0
38148 1 0 0 0 0
38149 1 0 0 0 0
41150 1 0 0 0 0
42151 1 1 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
44154 1 6 0 0 0
45155 1 0 0 0 0
45156 1 0 0 0 0
45157 1 0 0 0 0
46158 1 0 0 0 0
46159 1 0 0 0 0
46160 1 0 0 0 0
49161 1 0 0 0 0
51162 1 0 0 0 0
51163 1 0 0 0 0
51164 1 0 0 0 0
52165 1 0 0 0 0
52166 1 0 0 0 0
52167 1 0 0 0 0
55168 1 0 0 0 0
57169 1 0 0 0 0
57170 1 0 0 0 0
57171 1 0 0 0 0
58172 1 0 0 0 0
58173 1 0 0 0 0
58174 1 0 0 0 0
62175 1 0 0 0 0
62176 1 0 0 0 0
63177 1 6 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 1 0 0 0
69182 1 0 0 0 0
70183 1 6 0 0 0
71184 1 0 0 0 0
71185 1 0 0 0 0
72186 1 0 0 0 0
72187 1 0 0 0 0
74188 1 0 0 0 0
74189 1 0 0 0 0
78190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
80193 1 0 0 0 0
81194 1 0 0 0 0
81195 1 0 0 0 0
81196 1 0 0 0 0
85197 1 0 0 0 0
85198 1 0 0 0 0
86199 1 1 0 0 0
87200 1 0 0 0 0
88201 1 0 0 0 0
88202 1 0 0 0 0
89203 1 1 0 0 0
92204 1 0 0 0 0
94205 1 0 0 0 0
94206 1 0 0 0 0
94207 1 0 0 0 0
95208 1 0 0 0 0
95209 1 0 0 0 0
95210 1 0 0 0 0
98211 1 0 0 0 0
99212 1 1 0 0 0
100213 1 0 0 0 0
100214 1 0 0 0 0
101215 1 0 0 0 0
102216 1 0 0 0 0
102217 1 0 0 0 0
104218 1 0 0 0 0
105219 1 0 0 0 0
106220 1 0 0 0 0
107221 1 0 0 0 0
108222 1 0 0 0 0
109223 1 6 0 0 0
110224 1 0 0 0 0
110225 1 0 0 0 0
110226 1 0 0 0 0
111227 1 0 0 0 0
111228 1 0 0 0 0
111229 1 0 0 0 0
M END
3D MOL for NP0003450 (Heptaibin)
RDKit 3D
229232 0 0 0 0 0 0 0 0999 V2000
-1.8401 2.4700 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 1.5912 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 1.8295 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 0.5230 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -0.3383 0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6897 0.0051 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 1.4711 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 2.4062 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 3.7678 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 4.2253 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6773 3.2863 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4754 1.9409 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -1.7754 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5466 -1.9694 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -2.8240 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -4.1978 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8935 -4.6208 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -4.3969 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 -5.0950 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 -4.8031 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -6.1623 1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -7.1227 2.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8650 -7.9422 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -8.0188 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -6.3810 4.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2715 -5.4102 4.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -6.7329 5.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -5.9301 6.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3989 -6.5095 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -6.0679 7.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -4.5357 6.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -4.2520 4.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -3.4166 7.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -2.0925 6.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7488 -1.5272 6.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -1.4668 7.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 -1.0473 5.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 -0.4213 4.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 0.9269 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 1.4015 5.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 1.7032 5.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 3.0649 5.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9530 3.1764 6.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 2.7416 7.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7812 2.9741 8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.3471 6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 3.9735 4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 3.5955 4.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 5.1964 4.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 6.1712 3.3626 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1589 6.7363 3.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 7.3970 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 5.6542 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 4.4797 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 6.3996 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 5.8206 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6425 5.6048 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 4.4221 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 6.5547 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 6.9689 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 6.9143 -2.8474 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 6.7014 -3.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 7.6469 -4.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7628 8.3441 -4.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 8.6525 -4.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 7.6520 -3.8658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9757 6.9068 -5.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 7.5871 -5.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 5.6006 -5.4527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 5.0671 -6.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8989 5.1497 -7.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 4.3415 -7.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 4.4370 -8.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 3.7618 -8.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 5.1310 -9.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 3.7087 -6.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 2.8827 -5.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 3.2741 -7.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 1.9497 -7.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5391 1.0025 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 1.9736 -8.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 1.5227 -5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 2.3213 -5.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 0.2882 -5.6127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 -0.6958 -6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 -1.7025 -5.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0147 -1.7359 -6.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -1.1971 -4.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -0.1544 -4.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3232 -0.8809 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.5640 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.8625 -4.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -2.5624 -3.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6630 -1.5855 -3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -3.5173 -5.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -3.3867 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 -2.9567 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -4.6512 -2.5795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -5.4731 -1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2260 -5.9335 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -6.7149 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -6.5806 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 -7.6076 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 -7.4522 -3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -8.4054 -4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -9.5438 -4.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -9.7009 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -8.7538 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -1.0948 7.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5072 -0.9439 8.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 -1.5196 7.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 2.0867 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 2.4519 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 3.4927 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 0.3269 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -0.0878 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -0.1352 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 -0.6347 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1172 2.1027 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5074 4.5188 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4954 5.2788 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 3.6330 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7567 1.2297 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -2.5783 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -4.3086 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8679 -4.0754 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -5.7006 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -4.4555 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 -3.6034 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 -5.3456 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 -6.3299 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -8.8632 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 -8.3298 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -7.4008 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -7.4423 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -8.4588 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -8.8236 3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -7.5449 5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -5.7965 8.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -7.4563 7.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -6.8304 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -5.7366 6.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -7.1009 7.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -5.4004 8.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -3.5177 8.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.2055 5.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -1.1751 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -1.0200 5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 -0.2911 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 1.3363 4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 3.3914 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 2.5910 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 4.2313 7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 3.4250 6.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 3.9797 8.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 2.8587 8.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 2.1787 9.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.2077 5.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 0.7313 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 0.8601 7.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 5.4560 4.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 7.3389 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 7.4165 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 5.9334 4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 7.2270 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 7.8207 4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 8.1720 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 7.3525 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 6.5671 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 5.0557 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 4.9184 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 3.6469 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 4.4277 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 4.2322 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 5.6826 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 7.1047 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 7.1332 -5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 9.1554 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 9.4022 -3.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 9.0582 -5.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 8.2464 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 4.9724 -4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 5.7718 -7.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 4.7114 -8.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 6.1840 -7.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 3.2669 -7.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 4.6889 -6.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8074 3.7296 -7.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8933 3.2710 -8.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 4.0574 -7.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 1.5954 -8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 0.4286 -8.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 0.2768 -7.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6336 2.1075 -7.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 2.8954 -8.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 1.1244 -8.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 -1.1510 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -0.2096 -7.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.7257 -5.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -0.8852 -5.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -0.7673 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -2.0757 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 0.6389 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -2.0872 -5.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 -1.2745 -4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -2.1502 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -0.7003 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -4.4303 -4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -3.0394 -6.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 -3.7800 -4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -4.9995 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -4.7752 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -5.0665 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 -6.4413 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -6.8035 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 -7.1173 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 -6.1771 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -6.5804 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 -8.2421 -5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -10.2753 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -10.6175 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -8.9418 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -0.0808 6.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -0.2473 9.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.8996 9.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -0.4496 8.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 -2.5856 7.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8604 -0.9437 8.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -1.3648 6.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 1
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
22 25 1 1
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 6
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
50 53 1 6
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
56 59 1 6
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
70 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
79 82 1 1
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
93 95 1 0
93 96 1 1
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 1 0
99102 1 0
102103 1 0
103104 2 0
104105 1 0
105106 2 0
106107 1 0
107108 2 0
34109 1 0
109110 1 0
109111 1 0
12 7 1 0
66 61 1 0
89 84 1 0
108103 1 0
1112 1 0
1113 1 0
1114 1 0
4115 1 0
5116 1 1
6117 1 0
6118 1 0
8119 1 0
9120 1 0
10121 1 0
11122 1 0
12123 1 0
15124 1 0
17125 1 0
17126 1 0
17127 1 0
18128 1 0
18129 1 0
18130 1 0
21131 1 0
23132 1 0
23133 1 0
23134 1 0
24135 1 0
24136 1 0
24137 1 0
27138 1 0
29139 1 0
29140 1 0
29141 1 0
30142 1 0
30143 1 0
30144 1 0
33145 1 0
34146 1 6
37147 1 0
38148 1 0
38149 1 0
41150 1 0
42151 1 1
43152 1 0
43153 1 0
44154 1 6
45155 1 0
45156 1 0
45157 1 0
46158 1 0
46159 1 0
46160 1 0
49161 1 0
51162 1 0
51163 1 0
51164 1 0
52165 1 0
52166 1 0
52167 1 0
55168 1 0
57169 1 0
57170 1 0
57171 1 0
58172 1 0
58173 1 0
58174 1 0
62175 1 0
62176 1 0
63177 1 6
64178 1 0
65179 1 0
65180 1 0
66181 1 1
69182 1 0
70183 1 6
71184 1 0
71185 1 0
72186 1 0
72187 1 0
74188 1 0
74189 1 0
78190 1 0
80191 1 0
80192 1 0
80193 1 0
81194 1 0
81195 1 0
81196 1 0
85197 1 0
85198 1 0
86199 1 1
87200 1 0
88201 1 0
88202 1 0
89203 1 1
92204 1 0
94205 1 0
94206 1 0
94207 1 0
95208 1 0
95209 1 0
95210 1 0
98211 1 0
99212 1 1
100213 1 0
100214 1 0
101215 1 0
102216 1 0
102217 1 0
104218 1 0
105219 1 0
106220 1 0
107221 1 0
108222 1 0
109223 1 6
110224 1 0
110225 1 0
110226 1 0
111227 1 0
111228 1 0
111229 1 0
M END
3D SDF for NP0003450 (Heptaibin)
Mrv1652307012117093D
229232 0 0 0 0 999 V2000
-1.8401 2.4700 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 1.5912 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 1.8295 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 0.5230 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -0.3383 0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6897 0.0051 -0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9168 1.4711 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 2.4062 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 3.7678 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 4.2253 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6773 3.2863 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4754 1.9409 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -1.7754 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5466 -1.9694 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -2.8240 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -4.1978 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8935 -4.6208 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -4.3969 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 -5.0950 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 -4.8031 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -6.1623 1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -7.1227 2.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8650 -7.9422 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -8.0188 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -6.3810 4.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2715 -5.4102 4.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -6.7329 5.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -5.9301 6.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3989 -6.5095 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -6.0679 7.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -4.5357 6.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -4.2520 4.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -3.4166 7.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -2.0925 6.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7488 -1.5272 6.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -1.4668 7.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 -1.0473 5.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 -0.4213 4.7221 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0557 0.9269 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 1.4015 5.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 1.7032 5.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 3.0649 5.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9530 3.1764 6.9529 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3462 2.7416 7.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7812 2.9741 8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.3471 6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 3.9735 4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 3.5955 4.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 5.1964 4.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 6.1712 3.3626 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1589 6.7363 3.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 7.3970 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 5.6542 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 4.4797 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 6.3996 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 5.8206 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6425 5.6048 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 4.4221 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 6.5547 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 6.9689 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 6.9143 -2.8474 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 6.7014 -3.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5628 7.6469 -4.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7628 8.3441 -4.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 8.6525 -4.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3595 7.6520 -3.8658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9757 6.9068 -5.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 7.5871 -5.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 5.6006 -5.4527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 5.0671 -6.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8989 5.1497 -7.7527 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0780 4.3415 -7.3049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1508 4.4370 -8.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 3.7618 -8.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 5.1310 -9.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 3.7087 -6.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 2.8827 -5.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 3.2741 -7.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 1.9497 -7.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5391 1.0025 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 1.9736 -8.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 1.5227 -5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 2.3213 -5.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 0.2882 -5.6127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 -0.6958 -6.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6546 -1.7025 -5.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0147 -1.7359 -6.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -1.1971 -4.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5258 -0.1544 -4.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3232 -0.8809 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.5640 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.8625 -4.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -2.5624 -3.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6630 -1.5855 -3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -3.5173 -5.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -3.3867 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 -2.9567 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -4.6512 -2.5795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -5.4731 -1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2260 -5.9335 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0518 -6.7149 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -6.5806 -1.4429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0055 -7.6076 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 -7.4522 -3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -8.4054 -4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -9.5438 -4.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -9.7009 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -8.7538 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -1.0948 7.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5072 -0.9439 8.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 -1.5196 7.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 2.0867 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 2.4519 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 3.4927 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 0.3269 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -0.0878 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -0.1352 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 -0.6347 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1172 2.1027 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5074 4.5188 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4954 5.2788 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 3.6330 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7567 1.2297 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -2.5783 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -4.3086 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8679 -4.0754 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -5.7006 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -4.4555 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 -3.6034 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 -5.3456 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 -6.3299 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -8.8632 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 -8.3298 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -7.4008 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -7.4423 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -8.4588 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -8.8236 3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -7.5449 5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -5.7965 8.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -7.4563 7.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -6.8304 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -5.7366 6.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -7.1009 7.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -5.4004 8.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -3.5177 8.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.2055 5.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -1.1751 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -1.0200 5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 -0.2911 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 1.3363 4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 3.3914 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 2.5910 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 4.2313 7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 3.4250 6.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 3.9797 8.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 2.8587 8.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 2.1787 9.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.2077 5.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 0.7313 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 0.8601 7.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 5.4560 4.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 7.3389 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 7.4165 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 5.9334 4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 7.2270 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 7.8207 4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 8.1720 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 7.3525 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 6.5671 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 5.0557 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 4.9184 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 3.6469 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 4.4277 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 4.2322 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 5.6826 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 7.1047 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 7.1332 -5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 9.1554 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 9.4022 -3.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 9.0582 -5.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 8.2464 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 4.9724 -4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 5.7718 -7.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 4.7114 -8.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 6.1840 -7.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 3.2669 -7.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 4.6889 -6.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8074 3.7296 -7.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8933 3.2710 -8.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 4.0574 -7.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 1.5954 -8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 0.4286 -8.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 0.2768 -7.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6336 2.1075 -7.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 2.8954 -8.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 1.1244 -8.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 -1.1510 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -0.2096 -7.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.7257 -5.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -0.8852 -5.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -0.7673 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -2.0757 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 0.6389 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -2.0872 -5.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 -1.2745 -4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -2.1502 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -0.7003 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -4.4303 -4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -3.0394 -6.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 -3.7800 -4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -4.9995 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -4.7752 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -5.0665 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 -6.4413 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -6.8035 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 -7.1173 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 -6.1771 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -6.5804 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 -8.2421 -5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -10.2753 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -10.6175 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -8.9418 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -0.0808 6.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -0.2473 9.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.8996 9.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -0.4496 8.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 -2.5856 7.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8604 -0.9437 8.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -1.3648 6.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
5 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 1 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 1 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 6 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
50 53 1 6 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
56 59 1 6 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 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 2 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 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 2 0 0 0 0
70 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
79 82 1 1 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
93 96 1 1 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
99102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
106107 1 0 0 0 0
107108 2 0 0 0 0
34109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
12 7 1 0 0 0 0
66 61 1 0 0 0 0
89 84 1 0 0 0 0
108103 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
4115 1 0 0 0 0
5116 1 1 0 0 0
6117 1 0 0 0 0
6118 1 0 0 0 0
8119 1 0 0 0 0
9120 1 0 0 0 0
10121 1 0 0 0 0
11122 1 0 0 0 0
12123 1 0 0 0 0
15124 1 0 0 0 0
17125 1 0 0 0 0
17126 1 0 0 0 0
17127 1 0 0 0 0
18128 1 0 0 0 0
18129 1 0 0 0 0
18130 1 0 0 0 0
21131 1 0 0 0 0
23132 1 0 0 0 0
23133 1 0 0 0 0
23134 1 0 0 0 0
24135 1 0 0 0 0
24136 1 0 0 0 0
24137 1 0 0 0 0
27138 1 0 0 0 0
29139 1 0 0 0 0
29140 1 0 0 0 0
29141 1 0 0 0 0
30142 1 0 0 0 0
30143 1 0 0 0 0
30144 1 0 0 0 0
33145 1 0 0 0 0
34146 1 6 0 0 0
37147 1 0 0 0 0
38148 1 0 0 0 0
38149 1 0 0 0 0
41150 1 0 0 0 0
42151 1 1 0 0 0
43152 1 0 0 0 0
43153 1 0 0 0 0
44154 1 6 0 0 0
45155 1 0 0 0 0
45156 1 0 0 0 0
45157 1 0 0 0 0
46158 1 0 0 0 0
46159 1 0 0 0 0
46160 1 0 0 0 0
49161 1 0 0 0 0
51162 1 0 0 0 0
51163 1 0 0 0 0
51164 1 0 0 0 0
52165 1 0 0 0 0
52166 1 0 0 0 0
52167 1 0 0 0 0
55168 1 0 0 0 0
57169 1 0 0 0 0
57170 1 0 0 0 0
57171 1 0 0 0 0
58172 1 0 0 0 0
58173 1 0 0 0 0
58174 1 0 0 0 0
62175 1 0 0 0 0
62176 1 0 0 0 0
63177 1 6 0 0 0
64178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 1 0 0 0
69182 1 0 0 0 0
70183 1 6 0 0 0
71184 1 0 0 0 0
71185 1 0 0 0 0
72186 1 0 0 0 0
72187 1 0 0 0 0
74188 1 0 0 0 0
74189 1 0 0 0 0
78190 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
80193 1 0 0 0 0
81194 1 0 0 0 0
81195 1 0 0 0 0
81196 1 0 0 0 0
85197 1 0 0 0 0
85198 1 0 0 0 0
86199 1 1 0 0 0
87200 1 0 0 0 0
88201 1 0 0 0 0
88202 1 0 0 0 0
89203 1 1 0 0 0
92204 1 0 0 0 0
94205 1 0 0 0 0
94206 1 0 0 0 0
94207 1 0 0 0 0
95208 1 0 0 0 0
95209 1 0 0 0 0
95210 1 0 0 0 0
98211 1 0 0 0 0
99212 1 1 0 0 0
100213 1 0 0 0 0
100214 1 0 0 0 0
101215 1 0 0 0 0
102216 1 0 0 0 0
102217 1 0 0 0 0
104218 1 0 0 0 0
105219 1 0 0 0 0
106220 1 0 0 0 0
107221 1 0 0 0 0
108222 1 0 0 0 0
109223 1 6 0 0 0
110224 1 0 0 0 0
110225 1 0 0 0 0
110226 1 0 0 0 0
111227 1 0 0 0 0
111228 1 0 0 0 0
111229 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003450
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([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@@]([H])(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])C3=C([H])C([H])=C([H])C([H])=C3[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])(C([H])([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])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50-,51-,52-,53-,56-/m0/s1
> <INCHI_KEY>
OESVNVWXOTVKHT-ILZKSTJLSA-N
> <FORMULA>
C76H118N16O19
> <MOLECULAR_WEIGHT>
1559.873
> <EXACT_MASS>
1558.875915644
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
229
> <JCHEM_AVERAGE_POLARIZABILITY>
165.39661741350082
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide
> <JCHEM_LOGP>
-3.586707528999998
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.746459463659429
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.380905864936643
> <JCHEM_POLAR_SURFACE_AREA>
522.6999999999998
> <JCHEM_REFRACTIVITY>
403.2703000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003450 (Heptaibin)
RDKit 3D
229232 0 0 0 0 0 0 0 0999 V2000
-1.8401 2.4700 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 1.5912 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 1.8295 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 0.5230 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 -0.3383 0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6897 0.0051 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 1.4711 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 2.4062 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 3.7678 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 4.2253 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6773 3.2863 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4754 1.9409 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -1.7754 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5466 -1.9694 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -2.8240 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -4.1978 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8935 -4.6208 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -4.3969 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 -5.0950 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 -4.8031 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -6.1623 1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -7.1227 2.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8650 -7.9422 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 -8.0188 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -6.3810 4.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2715 -5.4102 4.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -6.7329 5.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4742 -5.9301 6.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3989 -6.5095 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -6.0679 7.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3019 -4.5357 6.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -4.2520 4.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -3.4166 7.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 -2.0925 6.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7488 -1.5272 6.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -1.4668 7.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3264 -1.0473 5.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 -0.4213 4.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 0.9269 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 1.4015 5.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 1.7032 5.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 3.0649 5.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9530 3.1764 6.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3462 2.7416 7.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7812 2.9741 8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 1.3471 6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 3.9735 4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 3.5955 4.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 5.1964 4.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 6.1712 3.3626 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1589 6.7363 3.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 7.3970 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 5.6542 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 4.4797 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 6.3996 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 5.8206 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6425 5.6048 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 4.4221 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 6.5547 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 6.9689 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1109 6.9143 -2.8474 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 6.7014 -3.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 7.6469 -4.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7628 8.3441 -4.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 8.6525 -4.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 7.6520 -3.8658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9757 6.9068 -5.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2498 7.5871 -5.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 5.6006 -5.4527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 5.0671 -6.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8989 5.1497 -7.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 4.3415 -7.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 4.4370 -8.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 3.7618 -8.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 5.1310 -9.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 3.7087 -6.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 2.8827 -5.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 3.2741 -7.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 1.9497 -7.3736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5391 1.0025 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 1.9736 -8.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 1.5227 -5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 2.3213 -5.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 0.2882 -5.6127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 -0.6958 -6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 -1.7025 -5.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0147 -1.7359 -6.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 -1.1971 -4.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -0.1544 -4.2333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3232 -0.8809 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.5640 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -1.8625 -4.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -2.5624 -3.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6630 -1.5855 -3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -3.5173 -5.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -3.3867 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 -2.9567 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -4.6512 -2.5795 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -5.4731 -1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2260 -5.9335 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -6.7149 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -6.5806 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 -7.6076 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 -7.4522 -3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -8.4054 -4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -9.5438 -4.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -9.7009 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -8.7538 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -1.0948 7.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5072 -0.9439 8.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 -1.5196 7.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 2.0867 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 2.4519 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 3.4927 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 0.3269 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 -0.0878 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -0.1352 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4205 -0.6347 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1172 2.1027 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5074 4.5188 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4954 5.2788 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 3.6330 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7567 1.2297 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -2.5783 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -4.3086 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8679 -4.0754 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -5.7006 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -4.4555 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 -3.6034 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 -5.3456 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 -6.3299 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -8.8632 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 -8.3298 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -7.4008 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 -7.4423 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -8.4588 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -8.8236 3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -7.5449 5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 -5.7965 8.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -7.4563 7.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -6.8304 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -5.7366 6.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -7.1009 7.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -5.4004 8.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -3.5177 8.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -2.2055 5.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -1.1751 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -1.0200 5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 -0.2911 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0095 1.3363 4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 3.3914 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 2.5910 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 4.2313 7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 3.4250 6.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 3.9797 8.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8733 2.8587 8.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 2.1787 9.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.2077 5.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 0.7313 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 0.8601 7.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 5.4560 4.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 7.3389 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 7.4165 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 5.9334 4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 7.2270 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 7.8207 4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 8.1720 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 7.3525 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 6.5671 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 5.0557 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 4.9184 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 3.6469 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 4.4277 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 4.2322 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 5.6826 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1746 7.1047 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 7.1332 -5.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 9.1554 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 9.4022 -3.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 9.0582 -5.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 8.2464 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 4.9724 -4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 5.7718 -7.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 4.7114 -8.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 6.1840 -7.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 3.2669 -7.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 4.6889 -6.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8074 3.7296 -7.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8933 3.2710 -8.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 4.0574 -7.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 1.5954 -8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 0.4286 -8.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 0.2768 -7.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6336 2.1075 -7.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6433 2.8954 -8.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 1.1244 -8.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 -1.1510 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -0.2096 -7.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.7257 -5.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -0.8852 -5.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -0.7673 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -2.0757 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 0.6389 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -2.0872 -5.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 -1.2745 -4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -2.1502 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -0.7003 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -4.4303 -4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -3.0394 -6.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 -3.7800 -4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 -4.9995 -3.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -4.7752 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -5.0665 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 -6.4413 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -6.8035 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 -7.1173 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 -6.1771 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -6.5804 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 -8.2421 -5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 -10.2753 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -10.6175 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -8.9418 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -0.0808 6.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -0.2473 9.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.8996 9.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -0.4496 8.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 -2.5856 7.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8604 -0.9437 8.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -1.3648 6.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
5 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 1
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
22 25 1 1
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 6
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
42 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
50 53 1 6
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
56 59 1 6
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
70 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
79 82 1 1
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
93 95 1 0
93 96 1 1
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 1 0
99102 1 0
102103 1 0
103104 2 0
104105 1 0
105106 2 0
106107 1 0
107108 2 0
34109 1 0
109110 1 0
109111 1 0
12 7 1 0
66 61 1 0
89 84 1 0
108103 1 0
1112 1 0
1113 1 0
1114 1 0
4115 1 0
5116 1 1
6117 1 0
6118 1 0
8119 1 0
9120 1 0
10121 1 0
11122 1 0
12123 1 0
15124 1 0
17125 1 0
17126 1 0
17127 1 0
18128 1 0
18129 1 0
18130 1 0
21131 1 0
23132 1 0
23133 1 0
23134 1 0
24135 1 0
24136 1 0
24137 1 0
27138 1 0
29139 1 0
29140 1 0
29141 1 0
30142 1 0
30143 1 0
30144 1 0
33145 1 0
34146 1 6
37147 1 0
38148 1 0
38149 1 0
41150 1 0
42151 1 1
43152 1 0
43153 1 0
44154 1 6
45155 1 0
45156 1 0
45157 1 0
46158 1 0
46159 1 0
46160 1 0
49161 1 0
51162 1 0
51163 1 0
51164 1 0
52165 1 0
52166 1 0
52167 1 0
55168 1 0
57169 1 0
57170 1 0
57171 1 0
58172 1 0
58173 1 0
58174 1 0
62175 1 0
62176 1 0
63177 1 6
64178 1 0
65179 1 0
65180 1 0
66181 1 1
69182 1 0
70183 1 6
71184 1 0
71185 1 0
72186 1 0
72187 1 0
74188 1 0
74189 1 0
78190 1 0
80191 1 0
80192 1 0
80193 1 0
81194 1 0
81195 1 0
81196 1 0
85197 1 0
85198 1 0
86199 1 1
87200 1 0
88201 1 0
88202 1 0
89203 1 1
92204 1 0
94205 1 0
94206 1 0
94207 1 0
95208 1 0
95209 1 0
95210 1 0
98211 1 0
99212 1 1
100213 1 0
100214 1 0
101215 1 0
102216 1 0
102217 1 0
104218 1 0
105219 1 0
106220 1 0
107221 1 0
108222 1 0
109223 1 6
110224 1 0
110225 1 0
110226 1 0
111227 1 0
111228 1 0
111229 1 0
M END
PDB for NP0003450 (Heptaibin)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 -1.840 2.470 -1.028 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.668 1.591 -0.179 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.675 1.829 1.068 0.00 0.00 O+0 HETATM 4 N UNK 0 -3.434 0.523 -0.667 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.252 -0.338 0.219 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.690 0.005 -0.235 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.917 1.471 -0.017 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.561 2.406 -0.984 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.765 3.768 -0.783 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.340 4.225 0.409 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.677 3.286 1.338 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.475 1.941 1.140 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.042 -1.775 -0.117 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.547 -1.969 -1.273 0.00 0.00 O+0 HETATM 15 N UNK 0 -4.359 -2.824 0.773 0.00 0.00 N+0 HETATM 16 C UNK 0 -4.112 -4.198 0.418 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.894 -4.621 -0.773 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.614 -4.397 0.135 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.397 -5.095 1.602 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.387 -4.803 2.277 0.00 0.00 O+0 HETATM 21 N UNK 0 -3.561 -6.162 1.879 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.598 -7.123 2.961 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.865 -7.942 2.963 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.382 -8.019 2.901 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.496 -6.381 4.272 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.271 -5.410 4.420 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.577 -6.733 5.270 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.474 -5.930 6.511 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.399 -6.510 7.366 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.800 -6.068 7.277 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.302 -4.536 6.144 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.248 -4.252 4.897 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.196 -3.417 7.008 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.106 -2.092 6.378 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.749 -1.527 6.320 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.015 -1.467 7.290 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.326 -1.047 5.041 0.00 0.00 N+0 HETATM 38 C UNK 0 0.915 -0.421 4.722 0.00 0.00 C+0 HETATM 39 C UNK 0 1.056 0.927 5.298 0.00 0.00 C+0 HETATM 40 O UNK 0 0.113 1.401 5.974 0.00 0.00 O+0 HETATM 41 N UNK 0 2.219 1.703 5.096 0.00 0.00 N+0 HETATM 42 C UNK 0 2.294 3.065 5.618 0.00 0.00 C+0 HETATM 43 C UNK 0 2.953 3.176 6.953 0.00 0.00 C+0 HETATM 44 C UNK 0 4.346 2.742 7.087 0.00 0.00 C+0 HETATM 45 C UNK 0 4.781 2.974 8.547 0.00 0.00 C+0 HETATM 46 C UNK 0 4.698 1.347 6.720 0.00 0.00 C+0 HETATM 47 C UNK 0 2.918 3.974 4.622 0.00 0.00 C+0 HETATM 48 O UNK 0 3.979 3.595 4.104 0.00 0.00 O+0 HETATM 49 N UNK 0 2.323 5.196 4.282 0.00 0.00 N+0 HETATM 50 C UNK 0 2.786 6.171 3.363 0.00 0.00 C+0 HETATM 51 C UNK 0 4.159 6.736 3.854 0.00 0.00 C+0 HETATM 52 C UNK 0 1.912 7.397 3.255 0.00 0.00 C+0 HETATM 53 C UNK 0 3.035 5.654 1.994 0.00 0.00 C+0 HETATM 54 O UNK 0 3.455 4.480 1.859 0.00 0.00 O+0 HETATM 55 N UNK 0 2.839 6.400 0.817 0.00 0.00 N+0 HETATM 56 C UNK 0 3.176 5.821 -0.483 0.00 0.00 C+0 HETATM 57 C UNK 0 4.643 5.605 -0.599 0.00 0.00 C+0 HETATM 58 C UNK 0 2.523 4.422 -0.506 0.00 0.00 C+0 HETATM 59 C UNK 0 2.604 6.555 -1.599 0.00 0.00 C+0 HETATM 60 O UNK 0 1.361 6.969 -1.397 0.00 0.00 O+0 HETATM 61 N UNK 0 3.111 6.914 -2.847 0.00 0.00 N+0 HETATM 62 C UNK 0 4.415 6.701 -3.407 0.00 0.00 C+0 HETATM 63 C UNK 0 4.563 7.647 -4.599 0.00 0.00 C+0 HETATM 64 O UNK 0 5.763 8.344 -4.572 0.00 0.00 O+0 HETATM 65 C UNK 0 3.446 8.652 -4.357 0.00 0.00 C+0 HETATM 66 C UNK 0 2.360 7.652 -3.866 0.00 0.00 C+0 HETATM 67 C UNK 0 1.976 6.907 -5.054 0.00 0.00 C+0 HETATM 68 O UNK 0 1.250 7.587 -5.890 0.00 0.00 O+0 HETATM 69 N UNK 0 2.256 5.601 -5.453 0.00 0.00 N+0 HETATM 70 C UNK 0 1.758 5.067 -6.726 0.00 0.00 C+0 HETATM 71 C UNK 0 2.899 5.150 -7.753 0.00 0.00 C+0 HETATM 72 C UNK 0 4.078 4.341 -7.305 0.00 0.00 C+0 HETATM 73 C UNK 0 5.151 4.437 -8.309 0.00 0.00 C+0 HETATM 74 N UNK 0 6.369 3.762 -8.128 0.00 0.00 N+0 HETATM 75 O UNK 0 4.970 5.131 -9.337 0.00 0.00 O+0 HETATM 76 C UNK 0 1.227 3.709 -6.663 0.00 0.00 C+0 HETATM 77 O UNK 0 1.836 2.883 -5.936 0.00 0.00 O+0 HETATM 78 N UNK 0 0.080 3.274 -7.369 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.489 1.950 -7.374 0.00 0.00 C+0 HETATM 80 C UNK 0 0.539 1.002 -7.986 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.714 1.974 -8.244 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.779 1.523 -5.975 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.469 2.321 -5.048 0.00 0.00 O+0 HETATM 84 N UNK 0 -1.370 0.288 -5.613 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.871 -0.696 -6.539 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.655 -1.702 -5.729 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.015 -1.736 -6.114 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.638 -1.197 -4.311 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.526 -0.154 -4.233 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.323 -0.881 -3.712 0.00 0.00 C+0 HETATM 91 O UNK 0 0.066 -0.564 -2.563 0.00 0.00 O+0 HETATM 92 N UNK 0 0.357 -1.863 -4.428 0.00 0.00 N+0 HETATM 93 C UNK 0 1.504 -2.562 -3.964 0.00 0.00 C+0 HETATM 94 C UNK 0 2.663 -1.585 -3.744 0.00 0.00 C+0 HETATM 95 C UNK 0 1.972 -3.517 -5.043 0.00 0.00 C+0 HETATM 96 C UNK 0 1.321 -3.387 -2.740 0.00 0.00 C+0 HETATM 97 O UNK 0 0.595 -2.957 -1.825 0.00 0.00 O+0 HETATM 98 N UNK 0 1.953 -4.651 -2.579 0.00 0.00 N+0 HETATM 99 C UNK 0 1.845 -5.473 -1.424 0.00 0.00 C+0 HETATM 100 C UNK 0 3.226 -5.934 -0.949 0.00 0.00 C+0 HETATM 101 O UNK 0 3.052 -6.715 0.165 0.00 0.00 O+0 HETATM 102 C UNK 0 0.859 -6.581 -1.443 0.00 0.00 C+0 HETATM 103 C UNK 0 1.006 -7.608 -2.460 0.00 0.00 C+0 HETATM 104 C UNK 0 0.385 -7.452 -3.677 0.00 0.00 C+0 HETATM 105 C UNK 0 0.478 -8.405 -4.679 0.00 0.00 C+0 HETATM 106 C UNK 0 1.208 -9.544 -4.460 0.00 0.00 C+0 HETATM 107 C UNK 0 1.832 -9.701 -3.241 0.00 0.00 C+0 HETATM 108 C UNK 0 1.741 -8.754 -2.246 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.959 -1.095 7.135 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.507 -0.944 8.586 0.00 0.00 C+0 HETATM 111 C UNK 0 -4.407 -1.520 7.210 0.00 0.00 C+0 HETATM 112 H UNK 0 -0.782 2.087 -0.902 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.066 2.452 -2.088 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.859 3.493 -0.578 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.430 0.327 -1.694 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.159 -0.088 1.265 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.692 -0.135 -1.327 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.420 -0.635 0.241 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.117 2.103 -1.904 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.507 4.519 -1.507 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.495 5.279 0.573 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.127 3.633 2.275 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.757 1.230 1.891 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.787 -2.578 1.713 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.317 -4.309 -1.686 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.868 -4.075 -0.794 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.070 -5.701 -0.819 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.041 -4.455 1.059 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.260 -3.603 -0.518 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.477 -5.346 -0.467 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.754 -6.330 1.202 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.700 -8.863 2.331 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.037 -8.330 4.006 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.760 -7.401 2.664 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.466 -7.442 3.217 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.253 -8.459 1.900 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.487 -8.824 3.655 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.964 -7.545 5.170 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.023 -5.797 8.134 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.736 -7.456 7.875 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.531 -6.830 6.716 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.657 -5.737 6.693 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.910 -7.101 7.685 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.682 -5.400 8.155 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.177 -3.518 8.017 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.538 -2.205 5.349 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.023 -1.175 4.240 0.00 0.00 H+0 HETATM 148 H UNK 0 1.801 -1.020 5.025 0.00 0.00 H+0 HETATM 149 H UNK 0 0.972 -0.291 3.604 0.00 0.00 H+0 HETATM 150 H UNK 0 3.010 1.336 4.578 0.00 0.00 H+0 HETATM 151 H UNK 0 1.253 3.391 5.774 0.00 0.00 H+0 HETATM 152 H UNK 0 2.284 2.591 7.655 0.00 0.00 H+0 HETATM 153 H UNK 0 2.810 4.231 7.279 0.00 0.00 H+0 HETATM 154 H UNK 0 5.008 3.425 6.498 0.00 0.00 H+0 HETATM 155 H UNK 0 4.481 3.980 8.895 0.00 0.00 H+0 HETATM 156 H UNK 0 5.873 2.859 8.646 0.00 0.00 H+0 HETATM 157 H UNK 0 4.328 2.179 9.171 0.00 0.00 H+0 HETATM 158 H UNK 0 5.170 1.208 5.752 0.00 0.00 H+0 HETATM 159 H UNK 0 3.777 0.731 6.747 0.00 0.00 H+0 HETATM 160 H UNK 0 5.364 0.860 7.498 0.00 0.00 H+0 HETATM 161 H UNK 0 1.384 5.456 4.763 0.00 0.00 H+0 HETATM 162 H UNK 0 4.520 7.339 2.989 0.00 0.00 H+0 HETATM 163 H UNK 0 3.961 7.417 4.678 0.00 0.00 H+0 HETATM 164 H UNK 0 4.872 5.933 4.026 0.00 0.00 H+0 HETATM 165 H UNK 0 0.960 7.227 2.755 0.00 0.00 H+0 HETATM 166 H UNK 0 1.815 7.821 4.288 0.00 0.00 H+0 HETATM 167 H UNK 0 2.523 8.172 2.709 0.00 0.00 H+0 HETATM 168 H UNK 0 2.460 7.353 0.850 0.00 0.00 H+0 HETATM 169 H UNK 0 5.219 6.567 -0.463 0.00 0.00 H+0 HETATM 170 H UNK 0 4.956 5.056 -1.483 0.00 0.00 H+0 HETATM 171 H UNK 0 4.979 4.918 0.255 0.00 0.00 H+0 HETATM 172 H UNK 0 3.270 3.647 -0.306 0.00 0.00 H+0 HETATM 173 H UNK 0 1.675 4.428 0.219 0.00 0.00 H+0 HETATM 174 H UNK 0 2.099 4.232 -1.503 0.00 0.00 H+0 HETATM 175 H UNK 0 4.681 5.683 -3.671 0.00 0.00 H+0 HETATM 176 H UNK 0 5.175 7.105 -2.673 0.00 0.00 H+0 HETATM 177 H UNK 0 4.462 7.133 -5.554 0.00 0.00 H+0 HETATM 178 H UNK 0 5.732 9.155 -3.999 0.00 0.00 H+0 HETATM 179 H UNK 0 3.677 9.402 -3.613 0.00 0.00 H+0 HETATM 180 H UNK 0 3.142 9.058 -5.330 0.00 0.00 H+0 HETATM 181 H UNK 0 1.546 8.246 -3.474 0.00 0.00 H+0 HETATM 182 H UNK 0 2.819 4.972 -4.859 0.00 0.00 H+0 HETATM 183 H UNK 0 1.002 5.772 -7.099 0.00 0.00 H+0 HETATM 184 H UNK 0 2.508 4.711 -8.675 0.00 0.00 H+0 HETATM 185 H UNK 0 3.194 6.184 -7.911 0.00 0.00 H+0 HETATM 186 H UNK 0 3.832 3.267 -7.167 0.00 0.00 H+0 HETATM 187 H UNK 0 4.505 4.689 -6.342 0.00 0.00 H+0 HETATM 188 H UNK 0 6.807 3.730 -7.176 0.00 0.00 H+0 HETATM 189 H UNK 0 6.893 3.271 -8.893 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.378 4.057 -7.949 0.00 0.00 H+0 HETATM 191 H UNK 0 1.356 1.595 -8.425 0.00 0.00 H+0 HETATM 192 H UNK 0 0.065 0.429 -8.833 0.00 0.00 H+0 HETATM 193 H UNK 0 0.915 0.277 -7.252 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.634 2.107 -7.653 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.643 2.895 -8.899 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.789 1.124 -8.946 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.138 -1.151 -7.201 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.652 -0.210 -7.202 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.271 -2.726 -5.839 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.466 -0.885 -5.881 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.582 -0.767 -3.974 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.386 -2.076 -3.680 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.819 0.639 -3.561 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.027 -2.087 -5.391 0.00 0.00 H+0 HETATM 205 H UNK 0 2.970 -1.274 -4.761 0.00 0.00 H+0 HETATM 206 H UNK 0 3.543 -2.150 -3.319 0.00 0.00 H+0 HETATM 207 H UNK 0 2.386 -0.700 -3.179 0.00 0.00 H+0 HETATM 208 H UNK 0 1.360 -4.430 -4.987 0.00 0.00 H+0 HETATM 209 H UNK 0 1.796 -3.039 -6.037 0.00 0.00 H+0 HETATM 210 H UNK 0 3.048 -3.780 -4.909 0.00 0.00 H+0 HETATM 211 H UNK 0 2.535 -5.000 -3.371 0.00 0.00 H+0 HETATM 212 H UNK 0 1.471 -4.775 -0.599 0.00 0.00 H+0 HETATM 213 H UNK 0 3.853 -5.066 -0.677 0.00 0.00 H+0 HETATM 214 H UNK 0 3.767 -6.441 -1.778 0.00 0.00 H+0 HETATM 215 H UNK 0 3.854 -6.803 0.737 0.00 0.00 H+0 HETATM 216 H UNK 0 0.900 -7.117 -0.444 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.197 -6.177 -1.467 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.217 -6.580 -3.927 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.032 -8.242 -5.639 0.00 0.00 H+0 HETATM 220 H UNK 0 1.264 -10.275 -5.255 0.00 0.00 H+0 HETATM 221 H UNK 0 2.399 -10.617 -3.101 0.00 0.00 H+0 HETATM 222 H UNK 0 2.258 -8.942 -1.296 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.888 -0.081 6.703 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.272 -0.247 9.044 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.632 -1.900 9.087 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.535 -0.450 8.693 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.463 -2.586 7.564 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.860 -0.944 8.067 0.00 0.00 H+0 HETATM 229 H UNK 0 -4.973 -1.365 6.287 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 115 CONECT 5 4 6 13 116 CONECT 6 5 7 117 118 CONECT 7 6 8 12 CONECT 8 7 9 119 CONECT 9 8 10 120 CONECT 10 9 11 121 CONECT 11 10 12 122 CONECT 12 11 7 123 CONECT 13 5 14 15 CONECT 14 13 CONECT 15 13 16 124 CONECT 16 15 17 18 19 CONECT 17 16 125 126 127 CONECT 18 16 128 129 130 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 131 CONECT 22 21 23 24 25 CONECT 23 22 132 133 134 CONECT 24 22 135 136 137 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 138 CONECT 28 27 29 30 31 CONECT 29 28 139 140 141 CONECT 30 28 142 143 144 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 145 CONECT 34 33 35 109 146 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 147 CONECT 38 37 39 148 149 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 150 CONECT 42 41 43 47 151 CONECT 43 42 44 152 153 CONECT 44 43 45 46 154 CONECT 45 44 155 156 157 CONECT 46 44 158 159 160 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 161 CONECT 50 49 51 52 53 CONECT 51 50 162 163 164 CONECT 52 50 165 166 167 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 168 CONECT 56 55 57 58 59 CONECT 57 56 169 170 171 CONECT 58 56 172 173 174 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 66 CONECT 62 61 63 175 176 CONECT 63 62 64 65 177 CONECT 64 63 178 CONECT 65 63 66 179 180 CONECT 66 65 67 61 181 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 182 CONECT 70 69 71 76 183 CONECT 71 70 72 184 185 CONECT 72 71 73 186 187 CONECT 73 72 74 75 CONECT 74 73 188 189 CONECT 75 73 CONECT 76 70 77 78 CONECT 77 76 CONECT 78 76 79 190 CONECT 79 78 80 81 82 CONECT 80 79 191 192 193 CONECT 81 79 194 195 196 CONECT 82 79 83 84 CONECT 83 82 CONECT 84 82 85 89 CONECT 85 84 86 197 198 CONECT 86 85 87 88 199 CONECT 87 86 200 CONECT 88 86 89 201 202 CONECT 89 88 90 84 203 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 204 CONECT 93 92 94 95 96 CONECT 94 93 205 206 207 CONECT 95 93 208 209 210 CONECT 96 93 97 98 CONECT 97 96 CONECT 98 96 99 211 CONECT 99 98 100 102 212 CONECT 100 99 101 213 214 CONECT 101 100 215 CONECT 102 99 103 216 217 CONECT 103 102 104 108 CONECT 104 103 105 218 CONECT 105 104 106 219 CONECT 106 105 107 220 CONECT 107 106 108 221 CONECT 108 107 103 222 CONECT 109 34 110 111 223 CONECT 110 109 224 225 226 CONECT 111 109 227 228 229 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 4 CONECT 116 5 CONECT 117 6 CONECT 118 6 CONECT 119 8 CONECT 120 9 CONECT 121 10 CONECT 122 11 CONECT 123 12 CONECT 124 15 CONECT 125 17 CONECT 126 17 CONECT 127 17 CONECT 128 18 CONECT 129 18 CONECT 130 18 CONECT 131 21 CONECT 132 23 CONECT 133 23 CONECT 134 23 CONECT 135 24 CONECT 136 24 CONECT 137 24 CONECT 138 27 CONECT 139 29 CONECT 140 29 CONECT 141 29 CONECT 142 30 CONECT 143 30 CONECT 144 30 CONECT 145 33 CONECT 146 34 CONECT 147 37 CONECT 148 38 CONECT 149 38 CONECT 150 41 CONECT 151 42 CONECT 152 43 CONECT 153 43 CONECT 154 44 CONECT 155 45 CONECT 156 45 CONECT 157 45 CONECT 158 46 CONECT 159 46 CONECT 160 46 CONECT 161 49 CONECT 162 51 CONECT 163 51 CONECT 164 51 CONECT 165 52 CONECT 166 52 CONECT 167 52 CONECT 168 55 CONECT 169 57 CONECT 170 57 CONECT 171 57 CONECT 172 58 CONECT 173 58 CONECT 174 58 CONECT 175 62 CONECT 176 62 CONECT 177 63 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 69 CONECT 183 70 CONECT 184 71 CONECT 185 71 CONECT 186 72 CONECT 187 72 CONECT 188 74 CONECT 189 74 CONECT 190 78 CONECT 191 80 CONECT 192 80 CONECT 193 80 CONECT 194 81 CONECT 195 81 CONECT 196 81 CONECT 197 85 CONECT 198 85 CONECT 199 86 CONECT 200 87 CONECT 201 88 CONECT 202 88 CONECT 203 89 CONECT 204 92 CONECT 205 94 CONECT 206 94 CONECT 207 94 CONECT 208 95 CONECT 209 95 CONECT 210 95 CONECT 211 98 CONECT 212 99 CONECT 213 100 CONECT 214 100 CONECT 215 101 CONECT 216 102 CONECT 217 102 CONECT 218 104 CONECT 219 105 CONECT 220 106 CONECT 221 107 CONECT 222 108 CONECT 223 109 CONECT 224 110 CONECT 225 110 CONECT 226 110 CONECT 227 111 CONECT 228 111 CONECT 229 111 MASTER 0 0 0 0 0 0 0 0 229 0 464 0 END SMILES for NP0003450 (Heptaibin)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([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@@]([H])(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])C3=C([H])C([H])=C([H])C([H])=C3[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])(C([H])([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])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0003450 (Heptaibin)InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50-,51-,52-,53-,56-/m0/s1 3D Structure for NP0003450 (Heptaibin) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H118N16O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1559.8730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1558.87592 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N[C@H](CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50?,51-,52-,53-,56?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OESVNVWXOTVKHT-ILZKSTJLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Species Where Detected |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002174 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436502 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 134754818 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||
