Showing NP-Card for Theonellamide B (NP0017641)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:18:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017641 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theonellamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Theonellamide B is found in Candidatus Entotheonella sp. Theonellamide B was first documented in 2018 (PMID: 29439203). Based on a literature review very few articles have been published on Theonellamide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017641 (Theonellamide B)
Mrv1652307042107263D
199204 0 0 0 0 999 V2000
9.2231 2.2447 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8927 3.2214 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7742 4.2623 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5081 5.1243 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 6.2212 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1933 7.1745 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2025 8.0750 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4322 8.0208 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6135 7.0365 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6389 6.1601 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7209 3.0260 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 2.2383 -0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4452 3.1886 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9574 1.5580 0.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4774 2.4895 1.5476 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7730 3.6818 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 4.7954 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 3.7327 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 2.7684 0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3984 3.5189 1.8353 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8741 4.6338 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 2.3933 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 1.8741 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 2.5257 -0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 1.9472 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2847 1.0741 -1.4013 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9823 -0.3594 -1.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -1.0078 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -2.2914 -2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 -2.4514 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 -1.2337 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.8148 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8757 -4.9360 -1.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2812 -6.1896 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -6.8891 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 -8.1459 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 -6.3079 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2141 -6.3183 0.7651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8735 -7.5985 1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 -6.0956 1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4511 -5.3929 0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7992 -5.9380 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8638 -5.4708 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9515 -7.2583 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -3.9582 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2609 -3.0166 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 -2.4592 1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4910 -2.5419 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5729 -2.8094 0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3759 -1.0051 -0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7070 -0.4480 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0911 0.6264 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1534 0.5519 1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2814 1.9042 1.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2929 3.0440 1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4903 4.2766 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7275 3.4082 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5115 4.6914 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8408 5.0380 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 4.1237 -3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8376 4.6255 -4.7890 Br 0 0 0 0 0 0 0 0 0 0 0 0
-11.6318 2.8401 -2.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2811 2.5133 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5634 2.0602 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5215 2.9074 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 3.4882 -1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 3.2488 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6978 4.4654 -0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8552 5.2645 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 5.4681 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 6.0283 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 5.7939 1.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 2.1464 0.6294 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 1.8761 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 0.6676 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 2.5793 1.7688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8036 3.2550 2.9981 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7031 4.0268 3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 5.4792 3.6609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 3.5019 4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 3.4131 1.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 3.0814 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 3.7113 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -5.0635 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -4.5192 -3.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 -5.7142 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 -5.4426 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3496 -6.6243 -0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 -7.8104 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 -6.3530 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -4.1697 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -3.3923 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -3.7207 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 -4.3310 -2.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9492 -4.7354 -3.5264 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9216 -5.6287 -3.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -3.5168 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3879 -3.9651 -2.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 -2.3620 -1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -1.8975 -0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2034 -2.9369 1.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5895 -3.2603 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 -4.1753 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6842 -4.4361 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2265 -3.7680 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4497 -2.8443 2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1620 -2.5764 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 -0.7764 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2450 -1.0396 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 0.4283 1.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9812 2.8625 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4076 1.9597 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8303 1.4036 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8262 3.7543 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3856 5.7060 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 7.3100 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0195 8.8133 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2391 8.6821 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6086 7.0265 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7531 5.4004 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 3.8330 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4101 1.5424 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 3.9499 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 1.0931 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 2.7766 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 1.8955 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 4.5348 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 1.9348 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 3.8784 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 2.8512 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 4.5371 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 3.1389 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 1.3483 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 1.5386 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 1.2578 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -0.5532 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -1.0019 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -4.0488 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -4.0418 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 -4.6687 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -6.6013 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 -5.3028 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 -6.9396 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -5.6062 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -7.7163 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -5.4294 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 -7.0442 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 -5.5922 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1624 -7.2974 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -3.5906 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6579 -2.9346 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3032 -3.2791 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 -0.7483 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7521 -0.6435 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4168 -0.9230 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6831 1.8693 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1560 2.8922 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7999 4.6373 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9656 3.9218 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2206 5.0223 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0964 5.4344 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6775 6.0229 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0651 2.0927 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5022 1.4678 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9268 1.3923 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 3.7028 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 4.3525 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6481 6.2000 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 6.7438 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 5.8240 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 1.2061 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 1.7981 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 2.4643 3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 3.8370 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 6.0893 3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 5.9561 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 4.3975 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -6.5252 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -5.4847 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 -6.9517 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -7.8070 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 -7.7338 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -8.7362 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -6.9811 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 -2.7884 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -5.3025 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -5.1883 -3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -3.8042 -4.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -6.5210 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 -1.7133 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 -1.5320 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -2.4763 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 -3.8462 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9977 -4.7365 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2727 -5.1614 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2579 -3.9683 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8384 -2.3101 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5110 -1.8734 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 0.5277 2.1396 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 2 3 0 0 0
4 5 1 0 0 0 0
5 6 2 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
2 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 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
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
41 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
54 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
67 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
76 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
33 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
87 91 1 0 0 0 0
91 92 2 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 1 0 0 0 0
94 97 1 0 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
100108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
10 5 1 0 0 0 0
110 14 1 0 0 0 0
82 25 1 0 0 0 0
107102 1 0 0 0 0
31 27 1 0 0 0 0
63 57 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
3114 1 0 0 0 0
4115 1 0 0 0 0
6116 1 0 0 0 0
7117 1 0 0 0 0
8118 1 0 0 0 0
9119 1 0 0 0 0
10120 1 0 0 0 0
11121 1 0 0 0 0
12122 1 6 0 0 0
13123 1 0 0 0 0
14124 1 6 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
18127 1 0 0 0 0
19128 1 1 0 0 0
20129 1 0 0 0 0
20130 1 0 0 0 0
21131 1 0 0 0 0
24132 1 0 0 0 0
25133 1 1 0 0 0
26134 1 0 0 0 0
26135 1 0 0 0 0
28136 1 0 0 0 0
31137 1 0 0 0 0
32138 1 0 0 0 0
32139 1 0 0 0 0
33140 1 6 0 0 0
34141 1 0 0 0 0
37142 1 0 0 0 0
37143 1 0 0 0 0
38144 1 1 0 0 0
39145 1 0 0 0 0
40146 1 0 0 0 0
40147 1 0 0 0 0
41148 1 6 0 0 0
44149 1 0 0 0 0
45150 1 0 0 0 0
48151 1 6 0 0 0
49152 1 0 0 0 0
50153 1 0 0 0 0
50154 1 0 0 0 0
51155 1 0 0 0 0
54156 1 1 0 0 0
55157 1 1 0 0 0
56158 1 0 0 0 0
56159 1 0 0 0 0
56160 1 0 0 0 0
58161 1 0 0 0 0
59162 1 0 0 0 0
62163 1 0 0 0 0
63164 1 0 0 0 0
64165 1 0 0 0 0
67166 1 1 0 0 0
68167 1 6 0 0 0
69168 1 0 0 0 0
71169 1 0 0 0 0
71170 1 0 0 0 0
73171 1 0 0 0 0
76172 1 1 0 0 0
77173 1 0 0 0 0
77174 1 0 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
81177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 1 0 0 0
88180 1 6 0 0 0
89181 1 0 0 0 0
89182 1 0 0 0 0
89183 1 0 0 0 0
90184 1 0 0 0 0
93185 1 0 0 0 0
94186 1 1 0 0 0
95187 1 0 0 0 0
95188 1 0 0 0 0
96189 1 0 0 0 0
99190 1 0 0 0 0
100191 1 6 0 0 0
101192 1 0 0 0 0
101193 1 0 0 0 0
103194 1 0 0 0 0
104195 1 0 0 0 0
105196 1 0 0 0 0
106197 1 0 0 0 0
107198 1 0 0 0 0
110199 1 0 0 0 0
M END
3D MOL for NP0017641 (Theonellamide B)
RDKit 3D
199204 0 0 0 0 0 0 0 0999 V2000
9.2231 2.2447 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8927 3.2214 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7742 4.2623 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5081 5.1243 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 6.2212 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1933 7.1745 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2025 8.0750 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4322 8.0208 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6135 7.0365 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6389 6.1601 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7209 3.0260 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 2.2383 -0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4452 3.1886 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9574 1.5580 0.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4774 2.4895 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 3.6818 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 4.7954 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 3.7327 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 2.7684 0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3984 3.5189 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 4.6338 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 2.3933 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 1.8741 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 2.5257 -0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 1.9472 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2847 1.0741 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -0.3594 -1.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -1.0078 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -2.2914 -2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 -2.4514 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 -1.2337 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.8148 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -4.9360 -1.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2812 -6.1896 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -6.8891 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 -8.1459 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 -6.3079 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 -6.3183 0.7651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8735 -7.5985 1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 -6.0956 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -5.3929 0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7992 -5.9380 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8638 -5.4708 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9515 -7.2583 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -3.9582 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2609 -3.0166 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 -2.4592 1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4910 -2.5419 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5729 -2.8094 0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3759 -1.0051 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7070 -0.4480 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0911 0.6264 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1534 0.5519 1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2814 1.9042 1.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2929 3.0440 1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4903 4.2766 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7275 3.4082 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5115 4.6914 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8408 5.0380 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 4.1237 -3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8376 4.6255 -4.7890 Br 0 0 0 0 0 0 0 0 0 0 0 0
-11.6318 2.8401 -2.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2811 2.5133 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5634 2.0602 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5215 2.9074 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 3.4882 -1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 3.2488 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6978 4.4654 -0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8552 5.2645 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 5.4681 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 6.0283 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 5.7939 1.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 2.1464 0.6294 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 1.8761 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 0.6676 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 2.5793 1.7688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8036 3.2550 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 4.0268 3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 5.4792 3.6609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 3.5019 4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 3.4131 1.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 3.0814 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 3.7113 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -5.0635 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -4.5192 -3.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 -5.7142 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 -5.4426 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3496 -6.6243 -0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 -7.8104 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 -6.3530 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -4.1697 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -3.3923 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -3.7207 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 -4.3310 -2.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9492 -4.7354 -3.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -5.6287 -3.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -3.5168 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3879 -3.9651 -2.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 -2.3620 -1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -1.8975 -0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2034 -2.9369 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5895 -3.2603 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 -4.1753 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6842 -4.4361 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2265 -3.7680 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4497 -2.8443 2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1620 -2.5764 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 -0.7764 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2450 -1.0396 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 0.4283 1.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9812 2.8625 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4076 1.9597 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8303 1.4036 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8262 3.7543 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3856 5.7060 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 7.3100 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0195 8.8133 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2391 8.6821 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6086 7.0265 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7531 5.4004 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 3.8330 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4101 1.5424 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 3.9499 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 1.0931 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 2.7766 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 1.8955 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 4.5348 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 1.9348 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 3.8784 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 2.8512 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 4.5371 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 3.1389 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 1.3483 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 1.5386 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 1.2578 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -0.5532 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -1.0019 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -4.0488 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -4.0418 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 -4.6687 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -6.6013 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 -5.3028 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 -6.9396 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -5.6062 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -7.7163 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -5.4294 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 -7.0442 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 -5.5922 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1624 -7.2974 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -3.5906 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6579 -2.9346 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3032 -3.2791 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 -0.7483 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7521 -0.6435 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4168 -0.9230 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6831 1.8693 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1560 2.8922 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7999 4.6373 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9656 3.9218 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2206 5.0223 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0964 5.4344 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6775 6.0229 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0651 2.0927 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5022 1.4678 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9268 1.3923 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 3.7028 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 4.3525 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6481 6.2000 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 6.7438 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 5.8240 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 1.2061 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 1.7981 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 2.4643 3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 3.8370 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 6.0893 3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 5.9561 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 4.3975 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -6.5252 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -5.4847 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 -6.9517 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -7.8070 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 -7.7338 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -8.7362 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -6.9811 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 -2.7884 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -5.3025 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -5.1883 -3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -3.8042 -4.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -6.5210 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 -1.7133 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 -1.5320 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -2.4763 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 -3.8462 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9977 -4.7365 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2727 -5.1614 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2579 -3.9683 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8384 -2.3101 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5110 -1.8734 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 0.5277 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 2 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
30 32 1 0
32 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
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
41 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
54 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 2 0
67 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 2 0
76 81 1 0
81 82 1 0
82 83 2 0
33 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
87 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
94 97 1 0
97 98 2 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 2 0
103104 1 0
104105 2 0
105106 1 0
106107 2 0
100108 1 0
108109 2 0
108110 1 0
10 5 1 0
110 14 1 0
82 25 1 0
107102 1 0
31 27 1 0
63 57 1 0
1111 1 0
1112 1 0
1113 1 0
3114 1 0
4115 1 0
6116 1 0
7117 1 0
8118 1 0
9119 1 0
10120 1 0
11121 1 0
12122 1 6
13123 1 0
14124 1 6
15125 1 0
15126 1 0
18127 1 0
19128 1 1
20129 1 0
20130 1 0
21131 1 0
24132 1 0
25133 1 1
26134 1 0
26135 1 0
28136 1 0
31137 1 0
32138 1 0
32139 1 0
33140 1 6
34141 1 0
37142 1 0
37143 1 0
38144 1 1
39145 1 0
40146 1 0
40147 1 0
41148 1 6
44149 1 0
45150 1 0
48151 1 6
49152 1 0
50153 1 0
50154 1 0
51155 1 0
54156 1 1
55157 1 1
56158 1 0
56159 1 0
56160 1 0
58161 1 0
59162 1 0
62163 1 0
63164 1 0
64165 1 0
67166 1 1
68167 1 6
69168 1 0
71169 1 0
71170 1 0
73171 1 0
76172 1 1
77173 1 0
77174 1 0
79175 1 0
79176 1 0
81177 1 0
86178 1 0
87179 1 1
88180 1 6
89181 1 0
89182 1 0
89183 1 0
90184 1 0
93185 1 0
94186 1 1
95187 1 0
95188 1 0
96189 1 0
99190 1 0
100191 1 6
101192 1 0
101193 1 0
103194 1 0
104195 1 0
105196 1 0
106197 1 0
107198 1 0
110199 1 0
M END
3D SDF for NP0017641 (Theonellamide B)
Mrv1652307042107263D
199204 0 0 0 0 999 V2000
9.2231 2.2447 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8927 3.2214 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7742 4.2623 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5081 5.1243 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 6.2212 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1933 7.1745 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2025 8.0750 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4322 8.0208 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6135 7.0365 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6389 6.1601 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7209 3.0260 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 2.2383 -0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4452 3.1886 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9574 1.5580 0.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4774 2.4895 1.5476 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7730 3.6818 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 4.7954 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 3.7327 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 2.7684 0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3984 3.5189 1.8353 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8741 4.6338 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 2.3933 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 1.8741 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 2.5257 -0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 1.9472 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2847 1.0741 -1.4013 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9823 -0.3594 -1.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -1.0078 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -2.2914 -2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 -2.4514 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 -1.2337 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.8148 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8757 -4.9360 -1.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2812 -6.1896 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -6.8891 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 -8.1459 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 -6.3079 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2141 -6.3183 0.7651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8735 -7.5985 1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 -6.0956 1.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4511 -5.3929 0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7992 -5.9380 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8638 -5.4708 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9515 -7.2583 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -3.9582 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2609 -3.0166 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 -2.4592 1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4910 -2.5419 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5729 -2.8094 0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3759 -1.0051 -0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7070 -0.4480 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0911 0.6264 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1534 0.5519 1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2814 1.9042 1.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2929 3.0440 1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4903 4.2766 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7275 3.4082 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5115 4.6914 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8408 5.0380 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 4.1237 -3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8376 4.6255 -4.7890 Br 0 0 0 0 0 0 0 0 0 0 0 0
-11.6318 2.8401 -2.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2811 2.5133 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5634 2.0602 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5215 2.9074 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 3.4882 -1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 3.2488 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6978 4.4654 -0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8552 5.2645 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 5.4681 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 6.0283 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 5.7939 1.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 2.1464 0.6294 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 1.8761 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 0.6676 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 2.5793 1.7688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8036 3.2550 2.9981 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7031 4.0268 3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 5.4792 3.6609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 3.5019 4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 3.4131 1.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 3.0814 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 3.7113 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -5.0635 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -4.5192 -3.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 -5.7142 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 -5.4426 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3496 -6.6243 -0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 -7.8104 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 -6.3530 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -4.1697 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -3.3923 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -3.7207 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 -4.3310 -2.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9492 -4.7354 -3.5264 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9216 -5.6287 -3.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -3.5168 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3879 -3.9651 -2.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 -2.3620 -1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -1.8975 -0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2034 -2.9369 1.0966 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5895 -3.2603 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 -4.1753 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6842 -4.4361 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2265 -3.7680 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4497 -2.8443 2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1620 -2.5764 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 -0.7764 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2450 -1.0396 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 0.4283 1.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9812 2.8625 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4076 1.9597 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8303 1.4036 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8262 3.7543 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3856 5.7060 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 7.3100 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0195 8.8133 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2391 8.6821 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6086 7.0265 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7531 5.4004 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 3.8330 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4101 1.5424 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 3.9499 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 1.0931 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 2.7766 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 1.8955 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 4.5348 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 1.9348 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 3.8784 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 2.8512 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 4.5371 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 3.1389 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 1.3483 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 1.5386 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 1.2578 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -0.5532 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -1.0019 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -4.0488 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -4.0418 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 -4.6687 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -6.6013 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 -5.3028 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 -6.9396 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -5.6062 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -7.7163 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -5.4294 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 -7.0442 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 -5.5922 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1624 -7.2974 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -3.5906 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6579 -2.9346 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3032 -3.2791 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 -0.7483 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7521 -0.6435 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4168 -0.9230 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6831 1.8693 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1560 2.8922 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7999 4.6373 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9656 3.9218 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2206 5.0223 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0964 5.4344 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6775 6.0229 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0651 2.0927 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5022 1.4678 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9268 1.3923 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 3.7028 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 4.3525 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6481 6.2000 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 6.7438 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 5.8240 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 1.2061 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 1.7981 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 2.4643 3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 3.8370 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 6.0893 3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 5.9561 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 4.3975 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -6.5252 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -5.4847 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 -6.9517 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -7.8070 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 -7.7338 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -8.7362 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -6.9811 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 -2.7884 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -5.3025 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -5.1883 -3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -3.8042 -4.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -6.5210 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 -1.7133 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 -1.5320 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -2.4763 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 -3.8462 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9977 -4.7365 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2727 -5.1614 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2579 -3.9683 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8384 -2.3101 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5110 -1.8734 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 0.5277 2.1396 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 2 3 0 0 0
4 5 1 0 0 0 0
5 6 2 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
2 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 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
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
41 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
54 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
67 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
76 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
33 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
87 91 1 0 0 0 0
91 92 2 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 1 0 0 0 0
94 97 1 0 0 0 0
97 98 2 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
100108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
10 5 1 0 0 0 0
110 14 1 0 0 0 0
82 25 1 0 0 0 0
107102 1 0 0 0 0
31 27 1 0 0 0 0
63 57 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
3114 1 0 0 0 0
4115 1 0 0 0 0
6116 1 0 0 0 0
7117 1 0 0 0 0
8118 1 0 0 0 0
9119 1 0 0 0 0
10120 1 0 0 0 0
11121 1 0 0 0 0
12122 1 6 0 0 0
13123 1 0 0 0 0
14124 1 6 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
18127 1 0 0 0 0
19128 1 1 0 0 0
20129 1 0 0 0 0
20130 1 0 0 0 0
21131 1 0 0 0 0
24132 1 0 0 0 0
25133 1 1 0 0 0
26134 1 0 0 0 0
26135 1 0 0 0 0
28136 1 0 0 0 0
31137 1 0 0 0 0
32138 1 0 0 0 0
32139 1 0 0 0 0
33140 1 6 0 0 0
34141 1 0 0 0 0
37142 1 0 0 0 0
37143 1 0 0 0 0
38144 1 1 0 0 0
39145 1 0 0 0 0
40146 1 0 0 0 0
40147 1 0 0 0 0
41148 1 6 0 0 0
44149 1 0 0 0 0
45150 1 0 0 0 0
48151 1 6 0 0 0
49152 1 0 0 0 0
50153 1 0 0 0 0
50154 1 0 0 0 0
51155 1 0 0 0 0
54156 1 1 0 0 0
55157 1 1 0 0 0
56158 1 0 0 0 0
56159 1 0 0 0 0
56160 1 0 0 0 0
58161 1 0 0 0 0
59162 1 0 0 0 0
62163 1 0 0 0 0
63164 1 0 0 0 0
64165 1 0 0 0 0
67166 1 1 0 0 0
68167 1 6 0 0 0
69168 1 0 0 0 0
71169 1 0 0 0 0
71170 1 0 0 0 0
73171 1 0 0 0 0
76172 1 1 0 0 0
77173 1 0 0 0 0
77174 1 0 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
81177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 1 0 0 0
88180 1 6 0 0 0
89181 1 0 0 0 0
89182 1 0 0 0 0
89183 1 0 0 0 0
90184 1 0 0 0 0
93185 1 0 0 0 0
94186 1 1 0 0 0
95187 1 0 0 0 0
95188 1 0 0 0 0
96189 1 0 0 0 0
99190 1 0 0 0 0
100191 1 6 0 0 0
101192 1 0 0 0 0
101193 1 0 0 0 0
103194 1 0 0 0 0
104195 1 0 0 0 0
105196 1 0 0 0 0
106197 1 0 0 0 0
107198 1 0 0 0 0
110199 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017641
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C1=C([H])N(C([H])=N1)C2([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C([H])=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(C1=C([H])C([H])=C(Br)C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H89BrN16O23/c1-33(14-15-36-10-6-4-7-11-36)20-50(92)42-26-54(96)77-48(30-88)64(103)82-47-29-87-28-40(75-32-87)22-44(61(100)85-56(35(3)90)68(107)83-49(31-89)65(104)79-43(60(99)78-42)21-37-12-8-5-9-13-37)76-53(95)24-41(91)23-46(70(109)110)81-66(105)51(93)27-74-67(106)55(34(2)38-16-18-39(71)19-17-38)84-69(108)57(58(97)59(73)98)86-62(101)45(25-52(72)94)80-63(47)102/h4-20,28,32,34-35,41-51,55-58,88-93,97H,21-27,29-31H2,1-3H3,(H2,72,94)(H2,73,98)(H,74,106)(H,76,95)(H,77,96)(H,78,99)(H,79,104)(H,80,102)(H,81,105)(H,82,103)(H,83,107)(H,84,108)(H,85,100)(H,86,101)(H,109,110)/b15-14?,33-20+/t34-,35-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1
> <INCHI_KEY>
KCSHJPKODMBFHJ-HRYJRHHDSA-N
> <FORMULA>
C70H89BrN16O23
> <MOLECULAR_WEIGHT>
1602.475
> <EXACT_MASS>
1600.546986
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
159.1025513802254
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5,10-dihydroxy-30-[(1S,2E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid
> <ALOGPS_LOGP>
-0.45
> <JCHEM_LOGP>
-10.41216849062303
> <ALOGPS_LOGS>
-4.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.927827517393494
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3508946804742035
> <JCHEM_PKA_STRONGEST_BASIC>
6.341100092318576
> <JCHEM_POLAR_SURFACE_AREA>
632.1099999999998
> <JCHEM_REFRACTIVITY>
383.95660000000026
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5,10-dihydroxy-30-[(1S,2E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017641 (Theonellamide B)
RDKit 3D
199204 0 0 0 0 0 0 0 0999 V2000
9.2231 2.2447 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8927 3.2214 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7742 4.2623 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5081 5.1243 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 6.2212 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1933 7.1745 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2025 8.0750 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4322 8.0208 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6135 7.0365 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6389 6.1601 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7209 3.0260 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5837 2.2383 -0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4452 3.1886 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9574 1.5580 0.4672 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4774 2.4895 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 3.6818 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 4.7954 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 3.7327 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 2.7684 0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3984 3.5189 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 4.6338 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 2.3933 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 1.8741 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 2.5257 -0.8329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 1.9472 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2847 1.0741 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -0.3594 -1.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -1.0078 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -2.2914 -2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 -2.4514 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 -1.2337 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.8148 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 -4.9360 -1.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2812 -6.1896 -0.6341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -6.8891 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 -8.1459 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 -6.3079 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 -6.3183 0.7651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8735 -7.5985 1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 -6.0956 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4511 -5.3929 0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7992 -5.9380 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8638 -5.4708 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9515 -7.2583 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -3.9582 0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2609 -3.0166 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0413 -2.4592 1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4910 -2.5419 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5729 -2.8094 0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3759 -1.0051 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7070 -0.4480 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0911 0.6264 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1534 0.5519 1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2814 1.9042 1.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2929 3.0440 1.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4903 4.2766 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7275 3.4082 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5115 4.6914 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8408 5.0380 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 4.1237 -3.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8376 4.6255 -4.7890 Br 0 0 0 0 0 0 0 0 0 0 0 0
-11.6318 2.8401 -2.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2811 2.5133 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5634 2.0602 -0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5215 2.9074 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 3.4882 -1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 3.2488 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6978 4.4654 -0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8552 5.2645 -0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 5.4681 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9393 6.0283 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 5.7939 1.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 2.1464 0.6294 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 1.8761 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 0.6676 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 2.5793 1.7688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8036 3.2550 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 4.0268 3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 5.4792 3.6609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 3.5019 4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 3.4131 1.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 3.0814 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 3.7113 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -5.0635 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -4.5192 -3.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 -5.7142 -1.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 -5.4426 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3496 -6.6243 -0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4314 -7.8104 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 -6.3530 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -4.1697 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -3.3923 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 -3.7207 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 -4.3310 -2.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9492 -4.7354 -3.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 -5.6287 -3.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -3.5168 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3879 -3.9651 -2.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 -2.3620 -1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -1.8975 -0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2034 -2.9369 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5895 -3.2603 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 -4.1753 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6842 -4.4361 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2265 -3.7680 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4497 -2.8443 2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1620 -2.5764 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 -0.7764 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2450 -1.0396 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 0.4283 1.0772 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9812 2.8625 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4076 1.9597 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8303 1.4036 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8262 3.7543 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3856 5.7060 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 7.3100 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0195 8.8133 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2391 8.6821 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6086 7.0265 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7531 5.4004 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6310 3.8330 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4101 1.5424 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 3.9499 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 1.0931 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3713 2.7766 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 1.8955 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 4.5348 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 1.9348 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 3.8784 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 2.8512 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 4.5371 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 3.1389 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 1.3483 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 1.5386 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 1.2578 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -0.5532 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -1.0019 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -4.0488 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8598 -4.0418 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 -4.6687 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -6.6013 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7760 -5.3028 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 -6.9396 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -5.6062 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -7.7163 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -5.4294 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 -7.0442 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 -5.5922 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1624 -7.2974 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 -3.5906 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6579 -2.9346 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3032 -3.2791 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8825 -0.7483 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7521 -0.6435 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4168 -0.9230 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6831 1.8693 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1560 2.8922 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7999 4.6373 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9656 3.9218 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2206 5.0223 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0964 5.4344 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6775 6.0229 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0651 2.0927 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5022 1.4678 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9268 1.3923 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 3.7028 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 4.3525 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6481 6.2000 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 6.7438 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 5.8240 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 1.2061 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 1.7981 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 2.4643 3.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 3.8370 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 6.0893 3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 5.9561 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 4.3975 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -6.5252 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -5.4847 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 -6.9517 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 -7.8070 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 -7.7338 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -8.7362 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8778 -6.9811 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 -2.7884 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -5.3025 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -5.1883 -3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 -3.8042 -4.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -6.5210 -3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 -1.7133 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 -1.5320 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6743 -2.4763 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 -3.8462 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9977 -4.7365 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2727 -5.1614 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2579 -3.9683 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8384 -2.3101 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5110 -1.8734 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7610 0.5277 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
2 11 2 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
30 32 1 0
32 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
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
41 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
60 62 1 0
62 63 2 0
54 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 2 0
67 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 2 0
76 81 1 0
81 82 1 0
82 83 2 0
33 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
87 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
94 97 1 0
97 98 2 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 2 0
103104 1 0
104105 2 0
105106 1 0
106107 2 0
100108 1 0
108109 2 0
108110 1 0
10 5 1 0
110 14 1 0
82 25 1 0
107102 1 0
31 27 1 0
63 57 1 0
1111 1 0
1112 1 0
1113 1 0
3114 1 0
4115 1 0
6116 1 0
7117 1 0
8118 1 0
9119 1 0
10120 1 0
11121 1 0
12122 1 6
13123 1 0
14124 1 6
15125 1 0
15126 1 0
18127 1 0
19128 1 1
20129 1 0
20130 1 0
21131 1 0
24132 1 0
25133 1 1
26134 1 0
26135 1 0
28136 1 0
31137 1 0
32138 1 0
32139 1 0
33140 1 6
34141 1 0
37142 1 0
37143 1 0
38144 1 1
39145 1 0
40146 1 0
40147 1 0
41148 1 6
44149 1 0
45150 1 0
48151 1 6
49152 1 0
50153 1 0
50154 1 0
51155 1 0
54156 1 1
55157 1 1
56158 1 0
56159 1 0
56160 1 0
58161 1 0
59162 1 0
62163 1 0
63164 1 0
64165 1 0
67166 1 1
68167 1 6
69168 1 0
71169 1 0
71170 1 0
73171 1 0
76172 1 1
77173 1 0
77174 1 0
79175 1 0
79176 1 0
81177 1 0
86178 1 0
87179 1 1
88180 1 6
89181 1 0
89182 1 0
89183 1 0
90184 1 0
93185 1 0
94186 1 1
95187 1 0
95188 1 0
96189 1 0
99190 1 0
100191 1 6
101192 1 0
101193 1 0
103194 1 0
104195 1 0
105196 1 0
106197 1 0
107198 1 0
110199 1 0
M END
PDB for NP0017641 (Theonellamide B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 9.223 2.245 0.899 0.00 0.00 C+0 HETATM 2 C UNK 0 8.893 3.221 -0.223 0.00 0.00 C+0 HETATM 3 C UNK 0 9.774 4.262 -0.561 0.00 0.00 C+0 HETATM 4 C UNK 0 10.508 5.124 -0.838 0.00 0.00 C+0 HETATM 5 C UNK 0 11.338 6.221 -1.240 0.00 0.00 C+0 HETATM 6 C UNK 0 11.193 7.175 -2.138 0.00 0.00 C+0 HETATM 7 C UNK 0 12.203 8.075 -2.462 0.00 0.00 C+0 HETATM 8 C UNK 0 13.432 8.021 -1.859 0.00 0.00 C+0 HETATM 9 C UNK 0 13.614 7.037 -0.913 0.00 0.00 C+0 HETATM 10 C UNK 0 12.639 6.160 -0.587 0.00 0.00 C+0 HETATM 11 C UNK 0 7.721 3.026 -0.744 0.00 0.00 C+0 HETATM 12 C UNK 0 6.584 2.238 -0.679 0.00 0.00 C+0 HETATM 13 O UNK 0 5.445 3.189 -1.012 0.00 0.00 O+0 HETATM 14 C UNK 0 5.957 1.558 0.467 0.00 0.00 C+0 HETATM 15 C UNK 0 5.477 2.490 1.548 0.00 0.00 C+0 HETATM 16 C UNK 0 4.773 3.682 1.096 0.00 0.00 C+0 HETATM 17 O UNK 0 5.399 4.795 1.102 0.00 0.00 O+0 HETATM 18 N UNK 0 3.459 3.733 0.649 0.00 0.00 N+0 HETATM 19 C UNK 0 2.378 2.768 0.958 0.00 0.00 C+0 HETATM 20 C UNK 0 1.398 3.519 1.835 0.00 0.00 C+0 HETATM 21 O UNK 0 0.874 4.634 1.228 0.00 0.00 O+0 HETATM 22 C UNK 0 1.800 2.393 -0.362 0.00 0.00 C+0 HETATM 23 O UNK 0 2.668 1.874 -1.158 0.00 0.00 O+0 HETATM 24 N UNK 0 0.520 2.526 -0.833 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.728 1.947 -0.324 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.285 1.074 -1.401 0.00 0.00 C+0 HETATM 27 N UNK 0 -0.982 -0.359 -1.322 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.409 -1.008 -2.408 0.00 0.00 C+0 HETATM 29 N UNK 0 -0.328 -2.291 -2.080 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.839 -2.451 -0.805 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.242 -1.234 -0.347 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.903 -3.815 -0.183 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.876 -4.936 -1.254 0.00 0.00 C+0 HETATM 34 N UNK 0 -1.281 -6.190 -0.634 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.476 -6.889 -0.795 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.423 -8.146 -1.078 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.844 -6.308 -0.671 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.214 -6.318 0.765 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.874 -7.598 1.282 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.617 -6.096 1.114 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.451 -5.393 0.047 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.799 -5.938 0.046 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.864 -5.471 -0.371 0.00 0.00 O+0 HETATM 44 O UNK 0 -7.952 -7.258 0.627 0.00 0.00 O+0 HETATM 45 N UNK 0 -6.336 -3.958 0.213 0.00 0.00 N+0 HETATM 46 C UNK 0 -7.261 -3.017 0.653 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.041 -2.459 1.802 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.491 -2.542 -0.010 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.573 -2.809 0.851 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.376 -1.005 -0.056 0.00 0.00 C+0 HETATM 51 N UNK 0 -9.707 -0.448 0.023 0.00 0.00 N+0 HETATM 52 C UNK 0 -10.091 0.626 0.849 0.00 0.00 C+0 HETATM 53 O UNK 0 -11.153 0.552 1.501 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.281 1.904 1.036 0.00 0.00 C+0 HETATM 55 C UNK 0 -10.293 3.044 1.059 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.490 4.277 1.501 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.727 3.408 -0.352 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.511 4.691 -0.853 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.841 5.038 -2.137 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.406 4.124 -3.018 0.00 0.00 C+0 HETATM 61 Br UNK 0 -11.838 4.625 -4.789 0.00 0.00 Br+0 HETATM 62 C UNK 0 -11.632 2.840 -2.518 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.281 2.513 -1.185 0.00 0.00 C+0 HETATM 64 N UNK 0 -8.563 2.060 -0.236 0.00 0.00 N+0 HETATM 65 C UNK 0 -7.521 2.907 -0.536 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.635 3.488 -1.695 0.00 0.00 O+0 HETATM 67 C UNK 0 -6.312 3.249 0.229 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.698 4.465 -0.395 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.855 5.264 -0.878 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.210 5.468 0.619 0.00 0.00 C+0 HETATM 71 N UNK 0 -3.939 6.028 0.537 0.00 0.00 N+0 HETATM 72 O UNK 0 -5.982 5.794 1.539 0.00 0.00 O+0 HETATM 73 N UNK 0 -5.531 2.146 0.629 0.00 0.00 N+0 HETATM 74 C UNK 0 -4.240 1.876 1.013 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.800 0.668 0.582 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.224 2.579 1.769 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.804 3.255 2.998 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.703 4.027 3.660 0.00 0.00 C+0 HETATM 79 N UNK 0 -2.795 5.479 3.661 0.00 0.00 N+0 HETATM 80 O UNK 0 -1.714 3.502 4.205 0.00 0.00 O+0 HETATM 81 N UNK 0 -2.308 3.413 1.062 0.00 0.00 N+0 HETATM 82 C UNK 0 -1.697 3.081 -0.153 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.913 3.711 -1.244 0.00 0.00 O+0 HETATM 84 C UNK 0 0.399 -5.064 -1.979 0.00 0.00 C+0 HETATM 85 O UNK 0 0.455 -4.519 -3.144 0.00 0.00 O+0 HETATM 86 N UNK 0 1.587 -5.714 -1.581 0.00 0.00 N+0 HETATM 87 C UNK 0 2.407 -5.443 -0.435 0.00 0.00 C+0 HETATM 88 C UNK 0 3.350 -6.624 -0.220 0.00 0.00 C+0 HETATM 89 C UNK 0 2.431 -7.810 0.206 0.00 0.00 C+0 HETATM 90 O UNK 0 4.133 -6.353 0.888 0.00 0.00 O+0 HETATM 91 C UNK 0 3.151 -4.170 -0.488 0.00 0.00 C+0 HETATM 92 O UNK 0 2.990 -3.392 0.535 0.00 0.00 O+0 HETATM 93 N UNK 0 3.999 -3.721 -1.504 0.00 0.00 N+0 HETATM 94 C UNK 0 5.192 -4.331 -2.050 0.00 0.00 C+0 HETATM 95 C UNK 0 4.949 -4.735 -3.526 0.00 0.00 C+0 HETATM 96 O UNK 0 3.922 -5.629 -3.675 0.00 0.00 O+0 HETATM 97 C UNK 0 6.420 -3.517 -1.981 0.00 0.00 C+0 HETATM 98 O UNK 0 7.388 -3.965 -2.708 0.00 0.00 O+0 HETATM 99 N UNK 0 6.696 -2.362 -1.271 0.00 0.00 N+0 HETATM 100 C UNK 0 6.126 -1.898 -0.021 0.00 0.00 C+0 HETATM 101 C UNK 0 6.203 -2.937 1.097 0.00 0.00 C+0 HETATM 102 C UNK 0 7.590 -3.260 1.479 0.00 0.00 C+0 HETATM 103 C UNK 0 8.382 -4.175 0.846 0.00 0.00 C+0 HETATM 104 C UNK 0 9.684 -4.436 1.248 0.00 0.00 C+0 HETATM 105 C UNK 0 10.226 -3.768 2.314 0.00 0.00 C+0 HETATM 106 C UNK 0 9.450 -2.844 2.968 0.00 0.00 C+0 HETATM 107 C UNK 0 8.162 -2.576 2.581 0.00 0.00 C+0 HETATM 108 C UNK 0 7.024 -0.776 0.500 0.00 0.00 C+0 HETATM 109 O UNK 0 8.245 -1.040 0.357 0.00 0.00 O+0 HETATM 110 N UNK 0 6.587 0.428 1.077 0.00 0.00 N+0 HETATM 111 H UNK 0 9.981 2.862 1.511 0.00 0.00 H+0 HETATM 112 H UNK 0 8.408 1.960 1.520 0.00 0.00 H+0 HETATM 113 H UNK 0 9.830 1.404 0.528 0.00 0.00 H+0 HETATM 114 H UNK 0 10.826 3.754 0.224 0.00 0.00 H+0 HETATM 115 H UNK 0 9.386 5.706 -1.476 0.00 0.00 H+0 HETATM 116 H UNK 0 10.230 7.310 -2.685 0.00 0.00 H+0 HETATM 117 H UNK 0 12.020 8.813 -3.195 0.00 0.00 H+0 HETATM 118 H UNK 0 14.239 8.682 -2.096 0.00 0.00 H+0 HETATM 119 H UNK 0 14.609 7.027 -0.434 0.00 0.00 H+0 HETATM 120 H UNK 0 12.753 5.400 0.133 0.00 0.00 H+0 HETATM 121 H UNK 0 7.631 3.833 -1.612 0.00 0.00 H+0 HETATM 122 H UNK 0 6.410 1.542 -1.584 0.00 0.00 H+0 HETATM 123 H UNK 0 5.882 3.950 -1.459 0.00 0.00 H+0 HETATM 124 H UNK 0 4.938 1.093 0.094 0.00 0.00 H+0 HETATM 125 H UNK 0 6.371 2.777 2.124 0.00 0.00 H+0 HETATM 126 H UNK 0 4.838 1.896 2.231 0.00 0.00 H+0 HETATM 127 H UNK 0 3.150 4.535 0.021 0.00 0.00 H+0 HETATM 128 H UNK 0 2.748 1.935 1.549 0.00 0.00 H+0 HETATM 129 H UNK 0 2.020 3.878 2.709 0.00 0.00 H+0 HETATM 130 H UNK 0 0.652 2.851 2.323 0.00 0.00 H+0 HETATM 131 H UNK 0 0.695 4.537 0.269 0.00 0.00 H+0 HETATM 132 H UNK 0 0.359 3.139 -1.698 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.594 1.348 0.571 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.879 1.539 -2.362 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.395 1.258 -1.590 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.066 -0.553 -3.357 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.693 -1.002 0.698 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.060 -4.049 0.477 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.860 -4.042 0.352 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.723 -4.669 -1.966 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.536 -6.601 0.013 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.776 -5.303 -1.094 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.548 -6.940 -1.255 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.530 -5.606 1.303 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.397 -7.716 2.123 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.652 -5.429 2.005 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.154 -7.044 1.430 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.044 -5.592 -0.984 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.162 -7.297 1.610 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.345 -3.591 -0.026 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.658 -2.935 -1.027 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.303 -3.279 0.418 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.883 -0.748 -1.005 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.752 -0.644 0.811 0.00 0.00 H+0 HETATM 155 H UNK 0 -10.417 -0.923 -0.608 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.683 1.869 1.920 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.156 2.892 1.656 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.800 4.637 0.771 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.966 3.922 2.441 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.221 5.022 1.831 0.00 0.00 H+0 HETATM 161 H UNK 0 -10.096 5.434 -0.197 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.678 6.023 -2.540 0.00 0.00 H+0 HETATM 163 H UNK 0 -12.065 2.093 -3.158 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.502 1.468 -0.896 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.927 1.392 -1.016 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.769 3.703 1.202 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.073 4.353 -1.262 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.648 6.200 -0.848 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.634 6.744 1.265 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.221 5.824 -0.174 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.177 1.206 0.583 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.501 1.798 2.259 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.079 2.464 3.771 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.684 3.837 2.857 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.971 6.089 3.826 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.679 5.956 3.484 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.055 4.397 1.480 0.00 0.00 H+0 HETATM 178 H UNK 0 1.937 -6.525 -2.189 0.00 0.00 H+0 HETATM 179 H UNK 0 1.718 -5.485 0.453 0.00 0.00 H+0 HETATM 180 H UNK 0 3.845 -6.952 -1.102 0.00 0.00 H+0 HETATM 181 H UNK 0 1.474 -7.807 -0.430 0.00 0.00 H+0 HETATM 182 H UNK 0 2.233 -7.734 1.296 0.00 0.00 H+0 HETATM 183 H UNK 0 3.008 -8.736 -0.011 0.00 0.00 H+0 HETATM 184 H UNK 0 4.878 -6.981 0.953 0.00 0.00 H+0 HETATM 185 H UNK 0 3.755 -2.788 -1.979 0.00 0.00 H+0 HETATM 186 H UNK 0 5.448 -5.303 -1.555 0.00 0.00 H+0 HETATM 187 H UNK 0 5.911 -5.188 -3.851 0.00 0.00 H+0 HETATM 188 H UNK 0 4.727 -3.804 -4.106 0.00 0.00 H+0 HETATM 189 H UNK 0 4.270 -6.521 -3.417 0.00 0.00 H+0 HETATM 190 H UNK 0 7.461 -1.713 -1.668 0.00 0.00 H+0 HETATM 191 H UNK 0 5.115 -1.532 -0.197 0.00 0.00 H+0 HETATM 192 H UNK 0 5.674 -2.476 1.957 0.00 0.00 H+0 HETATM 193 H UNK 0 5.683 -3.846 0.854 0.00 0.00 H+0 HETATM 194 H UNK 0 7.998 -4.737 -0.004 0.00 0.00 H+0 HETATM 195 H UNK 0 10.273 -5.161 0.713 0.00 0.00 H+0 HETATM 196 H UNK 0 11.258 -3.968 2.646 0.00 0.00 H+0 HETATM 197 H UNK 0 9.838 -2.310 3.808 0.00 0.00 H+0 HETATM 198 H UNK 0 7.511 -1.873 3.072 0.00 0.00 H+0 HETATM 199 H UNK 0 6.761 0.528 2.140 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 11 CONECT 3 2 4 114 CONECT 4 3 5 115 CONECT 5 4 6 10 CONECT 6 5 7 116 CONECT 7 6 8 117 CONECT 8 7 9 118 CONECT 9 8 10 119 CONECT 10 9 5 120 CONECT 11 2 12 121 CONECT 12 11 13 14 122 CONECT 13 12 123 CONECT 14 12 15 110 124 CONECT 15 14 16 125 126 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 127 CONECT 19 18 20 22 128 CONECT 20 19 21 129 130 CONECT 21 20 131 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 132 CONECT 25 24 26 82 133 CONECT 26 25 27 134 135 CONECT 27 26 28 31 CONECT 28 27 29 136 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 27 137 CONECT 32 30 33 138 139 CONECT 33 32 34 84 140 CONECT 34 33 35 141 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 142 143 CONECT 38 37 39 40 144 CONECT 39 38 145 CONECT 40 38 41 146 147 CONECT 41 40 42 45 148 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 149 CONECT 45 41 46 150 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 151 CONECT 49 48 152 CONECT 50 48 51 153 154 CONECT 51 50 52 155 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 64 156 CONECT 55 54 56 57 157 CONECT 56 55 158 159 160 CONECT 57 55 58 63 CONECT 58 57 59 161 CONECT 59 58 60 162 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 163 CONECT 63 62 57 164 CONECT 64 54 65 165 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 73 166 CONECT 68 67 69 70 167 CONECT 69 68 168 CONECT 70 68 71 72 CONECT 71 70 169 170 CONECT 72 70 CONECT 73 67 74 171 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 81 172 CONECT 77 76 78 173 174 CONECT 78 77 79 80 CONECT 79 78 175 176 CONECT 80 78 CONECT 81 76 82 177 CONECT 82 81 83 25 CONECT 83 82 CONECT 84 33 85 86 CONECT 85 84 CONECT 86 84 87 178 CONECT 87 86 88 91 179 CONECT 88 87 89 90 180 CONECT 89 88 181 182 183 CONECT 90 88 184 CONECT 91 87 92 93 CONECT 92 91 CONECT 93 91 94 185 CONECT 94 93 95 97 186 CONECT 95 94 96 187 188 CONECT 96 95 189 CONECT 97 94 98 99 CONECT 98 97 CONECT 99 97 100 190 CONECT 100 99 101 108 191 CONECT 101 100 102 192 193 CONECT 102 101 103 107 CONECT 103 102 104 194 CONECT 104 103 105 195 CONECT 105 104 106 196 CONECT 106 105 107 197 CONECT 107 106 102 198 CONECT 108 100 109 110 CONECT 109 108 CONECT 110 108 14 199 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 3 CONECT 115 4 CONECT 116 6 CONECT 117 7 CONECT 118 8 CONECT 119 9 CONECT 120 10 CONECT 121 11 CONECT 122 12 CONECT 123 13 CONECT 124 14 CONECT 125 15 CONECT 126 15 CONECT 127 18 CONECT 128 19 CONECT 129 20 CONECT 130 20 CONECT 131 21 CONECT 132 24 CONECT 133 25 CONECT 134 26 CONECT 135 26 CONECT 136 28 CONECT 137 31 CONECT 138 32 CONECT 139 32 CONECT 140 33 CONECT 141 34 CONECT 142 37 CONECT 143 37 CONECT 144 38 CONECT 145 39 CONECT 146 40 CONECT 147 40 CONECT 148 41 CONECT 149 44 CONECT 150 45 CONECT 151 48 CONECT 152 49 CONECT 153 50 CONECT 154 50 CONECT 155 51 CONECT 156 54 CONECT 157 55 CONECT 158 56 CONECT 159 56 CONECT 160 56 CONECT 161 58 CONECT 162 59 CONECT 163 62 CONECT 164 63 CONECT 165 64 CONECT 166 67 CONECT 167 68 CONECT 168 69 CONECT 169 71 CONECT 170 71 CONECT 171 73 CONECT 172 76 CONECT 173 77 CONECT 174 77 CONECT 175 79 CONECT 176 79 CONECT 177 81 CONECT 178 86 CONECT 179 87 CONECT 180 88 CONECT 181 89 CONECT 182 89 CONECT 183 89 CONECT 184 90 CONECT 185 93 CONECT 186 94 CONECT 187 95 CONECT 188 95 CONECT 189 96 CONECT 190 99 CONECT 191 100 CONECT 192 101 CONECT 193 101 CONECT 194 103 CONECT 195 104 CONECT 196 105 CONECT 197 106 CONECT 198 107 CONECT 199 110 MASTER 0 0 0 0 0 0 0 0 199 0 408 0 END SMILES for NP0017641 (Theonellamide B)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C1=C([H])N(C([H])=N1)C2([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C([H])=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(C1=C([H])C([H])=C(Br)C([H])=C1[H])C([H])([H])[H] INCHI for NP0017641 (Theonellamide B)InChI=1S/C70H89BrN16O23/c1-33(14-15-36-10-6-4-7-11-36)20-50(92)42-26-54(96)77-48(30-88)64(103)82-47-29-87-28-40(75-32-87)22-44(61(100)85-56(35(3)90)68(107)83-49(31-89)65(104)79-43(60(99)78-42)21-37-12-8-5-9-13-37)76-53(95)24-41(91)23-46(70(109)110)81-66(105)51(93)27-74-67(106)55(34(2)38-16-18-39(71)19-17-38)84-69(108)57(58(97)59(73)98)86-62(101)45(25-52(72)94)80-63(47)102/h4-20,28,32,34-35,41-51,55-58,88-93,97H,21-27,29-31H2,1-3H3,(H2,72,94)(H2,73,98)(H,74,106)(H,76,95)(H,77,96)(H,78,99)(H,79,104)(H,80,102)(H,81,105)(H,82,103)(H,83,107)(H,84,108)(H,85,100)(H,86,101)(H,109,110)/b15-14?,33-20+/t34-,35-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1 3D Structure for NP0017641 (Theonellamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H89BrN16O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1602.4750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1600.54699 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5,10-dihydroxy-30-[(1S,2E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-5,10-dihydroxy-30-[(1S,2E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-diene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](O)[C@@H]1NC(=O)[C@@H]2CC3=CN(C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(/C)\C=C\C1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)C1=CC=C(Br)C=C1)C(=O)NC[C@H](O)C(=O)N[C@@H](C[C@@H](O)CC(=O)N2)C(O)=O)C=N3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H89BrN16O23/c1-33(14-15-36-10-6-4-7-11-36)20-50(92)42-26-54(96)77-48(30-88)64(103)82-47-29-87-28-40(75-32-87)22-44(61(100)85-56(35(3)90)68(107)83-49(31-89)65(104)79-43(60(99)78-42)21-37-12-8-5-9-13-37)76-53(95)24-41(91)23-46(70(109)110)81-66(105)51(93)27-74-67(106)55(34(2)38-16-18-39(71)19-17-38)84-69(108)57(58(97)59(73)98)86-62(101)45(25-52(72)94)80-63(47)102/h4-20,28,32,34-35,41-51,55-58,88-93,97H,21-27,29-31H2,1-3H3,(H2,72,94)(H2,73,98)(H,74,106)(H,76,95)(H,77,96)(H,78,99)(H,79,104)(H,80,102)(H,81,105)(H,82,103)(H,83,107)(H,84,108)(H,85,100)(H,86,101)(H,109,110)/b15-14+,33-20+/t34-,35-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KCSHJPKODMBFHJ-HRYJRHHDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10306974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16142872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
