Showing NP-Card for Ibomycin (NP0015834)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:59:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015834 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ibomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ibomycin is found in bacterium. It was first documented in 2016 (PMID: 27746129). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015834 (Ibomycin)
Mrv1652307042107123D
289297 0 0 0 0 999 V2000
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133287 1 0 0 0 0
133288 1 0 0 0 0
133289 1 0 0 0 0
M END
3D MOL for NP0015834 (Ibomycin)
RDKit 3D
289297 0 0 0 0 0 0 0 0999 V2000
10.7706 3.3535 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9433 2.2715 2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1000 1.5343 0.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1223 1.0627 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3472 -0.2617 0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3975 -1.1478 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8016 -1.3712 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7329 -1.9059 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9390 -1.2364 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0121 -2.0740 -0.7224 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8244 -1.8203 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7393 -0.6433 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5459 -0.7014 -0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1276 0.5572 -0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4711 0.4417 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3957 1.3192 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4951 1.8652 0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0
22.4444 2.6573 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2045 0.7933 0.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8601 2.8209 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0
21.6463 2.8048 2.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 2.2548 1.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0980 2.6297 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5415 0.8629 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5342 -0.8508 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7274 0.4056 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8102 -2.0073 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0616 -1.6391 0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9450 -1.9725 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5496 -0.3505 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2075 2.5509 0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2750 3.1314 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4384 2.2991 -0.9114 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7403 3.5392 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 1.3499 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6865 1.4976 -2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 -0.0884 -0.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1847 -0.4656 -1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 -1.0828 -0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3077 -2.4445 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -1.1659 -0.7741 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3567 -0.1559 -0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 0.9889 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 1.4581 -1.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 1.9805 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 1.7006 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 0.9388 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 1.1407 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 2.4674 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 2.2834 -0.9885 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.3747 3.4325 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8931 1.2272 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.4097 1.0898 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5654 2.2265 3.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3677 7.4063 4.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.6234 5.0436 5.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3723 2.4355 2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8906 0.3627 1.8726 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0384 -1.3728 3.5699 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.6035 0.3559 3.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 -2.3449 0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2429 -3.2577 -1.8232 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1367 -2.1091 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -3.1586 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -3.4864 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -2.5304 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4531 -2.3604 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3399 4.3825 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7878 3.4314 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9442 3.2175 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2762 2.5543 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6046 1.4579 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5683 0.8144 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5893 -0.6597 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9146 -2.1284 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8279 -0.7108 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2025 -0.4467 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7067 -2.1289 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7951 -2.9859 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6432 -3.1356 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2256 -1.8511 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5036 -2.7215 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3819 -0.6976 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2252 0.3405 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2398 -1.5340 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7967 -0.6062 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9575 0.7366 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9171 2.2240 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8040 3.5729 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9447 3.0649 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
23.3201 2.0695 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0983 0.8049 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9704 -0.0825 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8039 3.8602 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1928 3.6167 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7574 2.6959 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9118 3.7224 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9720 2.4271 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2096 2.0730 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1564 -0.9569 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4593 1.2568 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1185 0.3855 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1741 0.7035 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1807 -2.3218 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6051 -2.8389 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3382 -2.3202 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4937 -1.0824 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8906 3.4614 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 3.7767 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 3.7748 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7961 2.3157 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0000 1.9648 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4476 4.2565 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 1.7218 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 0.6051 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0277 2.3657 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 1.6417 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5352 -0.2004 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6287 -1.1724 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 -0.9022 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4109 -2.9131 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3441 -2.2440 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 -3.1104 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 -1.4150 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 3.0179 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 2.0771 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 0.1839 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 0.2592 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 3.1472 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 3.0129 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 2.3526 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 0.4920 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 3.6430 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7796 4.3259 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 2.2814 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 4.1524 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 3.6091 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4760 2.3886 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1211 1.7318 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1829 2.4332 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4784 0.0615 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1102 0.7350 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3849 2.4381 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8403 3.2132 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7037 2.5529 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4866 3.9059 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4779 2.8396 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3384 2.4310 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3476 1.7235 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9674 0.0683 -2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6041 -1.0153 -3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4388 -1.7576 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7884 1.1932 -4.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5341 3.1872 -3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5783 1.1816 -5.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9829 -0.9017 -5.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5389 1.0432 -4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1541 2.8280 -5.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5225 0.4142 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6454 0.3351 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9998 3.3665 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6308 2.0999 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2516 1.3081 3.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2355 4.5215 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9097 5.7640 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6470 7.7561 3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3808 8.2707 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0759 7.0689 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3027 7.9835 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1146 6.2838 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0877 6.9482 3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0790 7.8918 5.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8762 4.6962 4.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9031 5.6516 6.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7510 1.4316 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9775 -2.1850 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0548 -1.9504 3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -3.2378 2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 -0.6248 4.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5422 -2.5721 3.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5316 -1.0949 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5585 0.1624 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 -1.5383 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 -3.5429 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 -2.1739 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 -3.6661 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -4.2397 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 -5.6868 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8197 -7.2766 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 -8.4781 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 -6.7697 3.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0816 -7.8241 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 -7.6753 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0719 -9.2975 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6218 -8.1772 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 -7.1994 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6088 -5.7551 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9522 -6.1172 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8864 -5.0599 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9903 -5.4382 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5928 -3.7439 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3821 -3.8141 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1886 -2.3042 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 -1.0323 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 -1.3323 -4.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8133 -3.4846 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 -1.7671 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 -3.3194 -3.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -1.7104 -4.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1145 -4.7190 -2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -3.8139 -3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -4.0871 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -2.2422 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5934 -1.0481 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 -1.3462 -3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 -3.6979 -3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 -4.5691 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 -2.9730 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 -3.3267 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -1.4675 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 -2.2822 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 1
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
13 25 1 0
25 26 1 0
25 27 1 0
8 28 1 0
28 29 1 0
28 30 1 0
3 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 2 0
46 47 1 0
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48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
63 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
78 91 1 0
59 92 1 0
92 93 1 1
92 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
95101 1 0
101102 1 0
101103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
108109 1 0
107110 1 0
110111 1 0
110112 1 0
112113 1 0
112114 1 0
114115 1 0
115116 1 0
116117 1 0
116118 2 0
103119 1 0
119120 1 0
120121 1 0
120122 1 0
122123 1 0
123124 1 0
123125 1 0
125126 1 0
126127 1 0
126128 1 0
128129 2 0
129130 1 0
130131 2 0
131132 1 0
132133 1 0
30 5 1 0
132 41 1 0
27 10 1 0
91 61 1 0
99 92 1 0
114105 1 0
24 15 1 0
74 65 1 0
89 81 1 0
1134 1 0
1135 1 0
1136 1 0
2137 1 0
2138 1 0
3139 1 1
5140 1 1
6141 1 0
6142 1 0
7143 1 0
7144 1 0
8145 1 6
10146 1 6
11147 1 0
11148 1 0
12149 1 0
12150 1 0
13151 1 6
15152 1 1
16153 1 0
16154 1 0
18155 1 0
18156 1 0
18157 1 0
19158 1 0
19159 1 0
20160 1 6
21161 1 0
22162 1 6
23163 1 0
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25166 1 1
26167 1 0
26168 1 0
26169 1 0
28170 1 1
29171 1 0
29172 1 0
29173 1 0
31174 1 6
32175 1 0
32176 1 0
32177 1 0
33178 1 6
34179 1 0
35180 1 1
36181 1 0
36182 1 0
36183 1 0
37184 1 1
38185 1 0
39186 1 1
40187 1 0
40188 1 0
40189 1 0
41190 1 6
45191 1 0
46192 1 0
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50197 1 6
51198 1 0
52199 1 0
52200 1 0
53201 1 1
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55203 1 0
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58208 1 0
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58210 1 0
59211 1 1
61212 1 1
62213 1 0
62214 1 0
63215 1 6
65216 1 1
67217 1 1
68218 1 0
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71222 1 0
72223 1 6
73224 1 0
74225 1 1
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76227 1 1
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81232 1 6
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93243 1 0
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100250 1 0
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102252 1 0
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103255 1 6
105256 1 1
107257 1 1
108258 1 0
108259 1 0
109260 1 0
110261 1 6
111262 1 0
112263 1 6
113264 1 0
114265 1 6
115266 1 0
117267 1 0
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119270 1 0
119271 1 0
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121273 1 0
122274 1 0
122275 1 0
123276 1 6
124277 1 0
125278 1 0
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126280 1 1
127281 1 0
128282 1 0
129283 1 0
130284 1 0
131285 1 0
132286 1 1
133287 1 0
133288 1 0
133289 1 0
M END
3D SDF for NP0015834 (Ibomycin)
Mrv1652307042107123D
289297 0 0 0 0 999 V2000
10.7706 3.3535 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9433 2.2715 2.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1000 1.5343 0.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1223 1.0627 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3472 -0.2617 0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3975 -1.1478 -0.8963 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8016 -1.3712 -1.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7329 -1.9059 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9390 -1.2364 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0121 -2.0740 -0.7224 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8244 -1.8203 -1.9279 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7393 -0.6433 -1.8728 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5459 -0.7014 -0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1276 0.5572 -0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4711 0.4417 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3957 1.3192 -0.8336 C 0 0 1 0 0 0 0 0 0 0 0 0
21.4951 1.8652 0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0
22.4444 2.6573 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2045 0.7933 0.7436 N 0 0 1 0 0 0 0 0 0 0 0 0
20.8601 2.8209 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0
21.6463 2.8048 2.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 2.2548 1.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0980 2.6297 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5415 0.8629 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5342 -0.8508 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7274 0.4056 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8102 -2.0073 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0616 -1.6391 0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9450 -1.9725 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5496 -0.3505 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2075 2.5509 0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2750 3.1314 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4384 2.2991 -0.9114 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7403 3.5392 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 1.3499 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6865 1.4976 -2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 -0.0884 -0.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1847 -0.4656 -1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 -1.0828 -0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3077 -2.4445 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -1.1659 -0.7741 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3567 -0.1559 -0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 0.9889 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 1.4581 -1.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 1.9805 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 1.7006 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 0.9388 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 1.1407 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 2.4674 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3777 2.2834 -0.9885 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9994 1.0436 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 3.4325 -1.0673 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5039 3.1251 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7377 4.2462 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 2.7180 -0.9142 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3817 1.5483 -0.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8573 1.4595 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3006 0.3807 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 1.3935 0.9971 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8931 1.2272 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6178 2.4036 0.9830 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3788 2.7818 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6551 2.0708 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7267 1.2193 -1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7712 1.5221 -2.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7161 0.4776 -2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9892 0.9426 -2.5975 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9073 -0.2538 -2.6343 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.9730 -0.8816 -1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8901 1.4867 -4.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8210 2.8707 -3.9956 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6158 0.9262 -4.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5765 -0.4576 -4.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4551 1.5859 -3.8575 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4177 2.9199 -4.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0519 1.3625 0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4097 1.0898 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7294 2.3601 1.9129 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5654 2.2265 3.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4553 3.2842 4.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8485 4.5046 3.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7487 5.3985 3.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9773 6.3410 2.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9487 7.4292 2.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3836 6.8620 2.6314 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1675 6.4381 1.5646 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0292 6.6386 3.9723 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3677 7.4063 4.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9034 5.1740 4.4022 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6234 5.0436 5.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3723 2.4355 2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8906 0.3627 1.8726 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1649 1.0448 2.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 -0.3918 1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 -1.7539 1.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0609 -2.1409 2.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0384 -1.3728 3.5699 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8225 -2.1438 4.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8840 -0.5035 2.6304 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0015834
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@]([H])(O[C@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C6([H])[H])C([H])([H])C5([H])[H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]4([H])O[C@]3(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C91H156N2O40/c1-14-57(123-67-28-26-58(46(8)119-67)124-68-29-27-59(47(9)120-68)125-70-36-90(13,92)84(115)49(11)121-70)43(5)72(104)44(6)73(105)45(7)83-40(2)20-18-19-22-52(98)31-54(100)32-55(101)33-60(127-87-71(93-50(12)96)78(110)76(108)63(37-94)129-87)42(4)61-34-56(102)85(116)91(117,133-61)86(41(3)24-25-53(99)30-51(97)21-16-15-17-23-66(103)131-83)132-69-35-62(128-89-82(114)80(112)77(109)64(38-95)130-89)75(107)65(126-69)39-118-88-81(113)79(111)74(106)48(10)122-88/h15-20,22-23,40-49,51-65,67-89,94-95,97-102,104-117H,14,21,24-39,92H2,1-13H3,(H,93,96)/b16-15-,20-18-,22-19-,23-17-/t40-,41+,42-,43-,44+,45-,46+,47+,48+,49-,51+,52+,53-,54-,55+,56-,57-,58+,59+,60-,61+,62+,63+,64+,65+,67-,68-,69-,70-,71+,72-,73-,74+,75-,76+,77+,78+,79-,80-,81-,82+,83+,84+,85+,86+,87-,88+,89+,90-,91+/m0/s1
> <INCHI_KEY>
PGNAYAZDEXWQEC-KXCDUBHPSA-N
> <FORMULA>
C91H156N2O40
> <MOLECULAR_WEIGHT>
1918.223
> <EXACT_MASS>
1917.023437831
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_ATOM_COUNT>
289
> <JCHEM_AVERAGE_POLARIZABILITY>
203.0539568428723
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(1R,2R,3R,6S,8R,10Z,12Z,16R,17S,18Z,20Z,22S,24R,26R,28S,29S,30R,32S,33R)-16-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,5R,6R)-5-{[(2S,5R,6R)-5-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethylnonan-2-yl]-1,6,8,22,24,26,32,33-octahydroxy-2-{[(2S,4R,5S,6R)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,17,29-trimethyl-14-oxo-15,34-dioxabicyclo[28.3.1]tetratriaconta-10,12,18,20-tetraen-28-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <JCHEM_LOGP>
-3.809043211279089
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.80316516508106
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.31886341543341
> <JCHEM_PKA_STRONGEST_BASIC>
9.695270545811407
> <JCHEM_POLAR_SURFACE_AREA>
664.9300000000003
> <JCHEM_REFRACTIVITY>
467.08129999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(1R,2R,3R,6S,8R,10Z,12Z,16R,17S,18Z,20Z,22S,24R,26R,28S,29S,30R,32S,33R)-16-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,5R,6R)-5-{[(2S,5R,6R)-5-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethylnonan-2-yl]-1,6,8,22,24,26,32,33-octahydroxy-2-{[(2S,4R,5S,6R)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,17,29-trimethyl-14-oxo-15,34-dioxabicyclo[28.3.1]tetratriaconta-10,12,18,20-tetraen-28-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015834 (Ibomycin)
RDKit 3D
289297 0 0 0 0 0 0 0 0999 V2000
10.7706 3.3535 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9433 2.2715 2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1000 1.5343 0.9032 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1223 1.0627 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3472 -0.2617 0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3975 -1.1478 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8016 -1.3712 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7329 -1.9059 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9390 -1.2364 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0121 -2.0740 -0.7224 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8244 -1.8203 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7393 -0.6433 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5459 -0.7014 -0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1276 0.5572 -0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4711 0.4417 -0.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3957 1.3192 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4951 1.8652 0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0
22.4444 2.6573 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2045 0.7933 0.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8601 2.8209 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0
21.6463 2.8048 2.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 2.2548 1.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0980 2.6297 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5415 0.8629 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5342 -0.8508 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7274 0.4056 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8102 -2.0073 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0616 -1.6391 0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9450 -1.9725 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5496 -0.3505 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2075 2.5509 0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2750 3.1314 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4384 2.2991 -0.9114 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7403 3.5392 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 1.3499 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6865 1.4976 -2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 -0.0884 -0.7451 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1847 -0.4656 -1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 -1.0828 -0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3077 -2.4445 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -1.1659 -0.7741 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3567 -0.1559 -0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 0.9889 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 1.4581 -1.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 1.9805 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 1.7006 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 0.9388 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 1.1407 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 2.4674 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 2.2834 -0.9885 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9994 1.0436 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 3.4325 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5039 3.1251 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7377 4.2462 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 2.7180 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 1.5483 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8573 1.4595 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3006 0.3807 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5542 1.3935 0.9971 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8931 1.2272 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6178 2.4036 0.9830 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3788 2.7818 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6551 2.0708 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7267 1.2193 -1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7712 1.5221 -2.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7161 0.4776 -2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.9892 0.9426 -2.5975 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.9073 -0.2538 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9730 -0.8816 -1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8901 1.4867 -4.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8210 2.8707 -3.9956 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6158 0.9262 -4.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5765 -0.4576 -4.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4551 1.5859 -3.8575 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4177 2.9199 -4.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0519 1.3625 0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4097 1.0898 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7294 2.3601 1.9129 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5654 2.2265 3.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4553 3.2842 4.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8485 4.5046 3.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7487 5.3985 3.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9773 6.3410 2.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9487 7.4292 2.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3836 6.8620 2.6314 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1675 6.4381 1.5646 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0292 6.6386 3.9723 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3677 7.4063 4.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9034 5.1740 4.4022 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.6234 5.0436 5.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3723 2.4355 2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8906 0.3627 1.8726 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1649 1.0448 2.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 -0.3918 1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 -1.7539 1.2818 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0609 -2.1409 2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 -1.3728 3.5699 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8225 -2.1438 4.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8840 -0.5035 2.6304 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6035 0.3559 3.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 -2.3449 0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9001 -2.9515 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 -3.4031 -0.3920 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3807 -4.0069 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 -5.3577 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6107 -5.7000 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 -7.0533 1.6777 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9666 -7.3977 2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 -7.0222 2.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 -7.8971 0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3761 -9.2376 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 -7.5895 -0.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7844 -7.9214 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0118 -6.1273 -0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4086 -5.8372 -0.7971 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0508 -5.1723 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4906 -4.8369 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3731 -4.8314 -2.8982 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -2.9235 -1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1396 -2.1197 -2.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2380 -2.1874 -3.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7615 -2.6057 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -2.8053 -3.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5246 -1.5856 -3.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7031 -3.7042 -2.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 -3.2577 -1.8232 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5275 -3.0452 -0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 -2.0377 -2.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -2.1091 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -3.1586 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -3.4864 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -2.5304 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4531 -2.3604 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3399 4.3825 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7878 3.4314 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9442 3.2175 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2762 2.5543 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6046 1.4579 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5683 0.8144 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5893 -0.6597 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9146 -2.1284 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8279 -0.7108 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2025 -0.4467 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7067 -2.1289 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7951 -2.9859 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6432 -3.1356 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2256 -1.8511 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5036 -2.7215 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3819 -0.6976 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2252 0.3405 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2398 -1.5340 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7967 -0.6062 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9575 0.7366 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9171 2.2240 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8040 3.5729 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9447 3.0649 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
23.3201 2.0695 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0983 0.8049 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9704 -0.0825 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8039 3.8602 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1928 3.6167 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7574 2.6959 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9118 3.7224 2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9720 2.4271 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2096 2.0730 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1564 -0.9569 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4593 1.2568 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1185 0.3855 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1741 0.7035 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1807 -2.3218 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6051 -2.8389 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3382 -2.3202 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4937 -1.0824 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8906 3.4614 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 3.7767 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9009 3.7748 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7961 2.3157 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0000 1.9648 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4476 4.2565 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 1.7218 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1190 0.6051 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0277 2.3657 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5162 1.6417 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5352 -0.2004 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6287 -1.1724 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 -0.9022 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4109 -2.9131 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3441 -2.2440 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 -3.1104 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 -1.4150 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0015834 (Ibomycin)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 10.771 3.353 1.437 0.00 0.00 C+0 HETATM 2 C UNK 0 9.943 2.272 2.039 0.00 0.00 C+0 HETATM 3 C UNK 0 9.100 1.534 0.903 0.00 0.00 C+0 HETATM 4 O UNK 0 10.122 1.063 0.095 0.00 0.00 O+0 HETATM 5 C UNK 0 10.347 -0.262 0.286 0.00 0.00 C+0 HETATM 6 C UNK 0 10.398 -1.148 -0.896 0.00 0.00 C+0 HETATM 7 C UNK 0 11.802 -1.371 -1.428 0.00 0.00 C+0 HETATM 8 C UNK 0 12.733 -1.906 -0.363 0.00 0.00 C+0 HETATM 9 O UNK 0 13.939 -1.236 -0.495 0.00 0.00 O+0 HETATM 10 C UNK 0 15.012 -2.074 -0.722 0.00 0.00 C+0 HETATM 11 C UNK 0 15.824 -1.820 -1.928 0.00 0.00 C+0 HETATM 12 C UNK 0 16.739 -0.643 -1.873 0.00 0.00 C+0 HETATM 13 C UNK 0 17.546 -0.701 -0.607 0.00 0.00 C+0 HETATM 14 O UNK 0 18.128 0.557 -0.399 0.00 0.00 O+0 HETATM 15 C UNK 0 19.471 0.442 -0.064 0.00 0.00 C+0 HETATM 16 C UNK 0 20.396 1.319 -0.834 0.00 0.00 C+0 HETATM 17 C UNK 0 21.495 1.865 0.090 0.00 0.00 C+0 HETATM 18 C UNK 0 22.444 2.657 -0.771 0.00 0.00 C+0 HETATM 19 N UNK 0 22.204 0.793 0.744 0.00 0.00 N+0 HETATM 20 C UNK 0 20.860 2.821 1.079 0.00 0.00 C+0 HETATM 21 O UNK 0 21.646 2.805 2.228 0.00 0.00 O+0 HETATM 22 C UNK 0 19.468 2.255 1.363 0.00 0.00 C+0 HETATM 23 C UNK 0 19.098 2.630 2.764 0.00 0.00 C+0 HETATM 24 O UNK 0 19.541 0.863 1.288 0.00 0.00 O+0 HETATM 25 C UNK 0 16.534 -0.851 0.550 0.00 0.00 C+0 HETATM 26 C UNK 0 15.727 0.406 0.696 0.00 0.00 C+0 HETATM 27 O UNK 0 15.810 -2.007 0.412 0.00 0.00 O+0 HETATM 28 C UNK 0 12.062 -1.639 0.961 0.00 0.00 C+0 HETATM 29 C UNK 0 12.945 -1.972 2.121 0.00 0.00 C+0 HETATM 30 O UNK 0 11.550 -0.351 1.043 0.00 0.00 O+0 HETATM 31 C UNK 0 8.207 2.551 0.308 0.00 0.00 C+0 HETATM 32 C UNK 0 7.275 3.131 1.410 0.00 0.00 C+0 HETATM 33 C UNK 0 7.438 2.299 -0.911 0.00 0.00 C+0 HETATM 34 O UNK 0 6.740 3.539 -1.216 0.00 0.00 O+0 HETATM 35 C UNK 0 6.228 1.350 -0.805 0.00 0.00 C+0 HETATM 36 C UNK 0 5.686 1.498 -2.292 0.00 0.00 C+0 HETATM 37 C UNK 0 6.572 -0.088 -0.745 0.00 0.00 C+0 HETATM 38 O UNK 0 7.185 -0.466 -1.980 0.00 0.00 O+0 HETATM 39 C UNK 0 5.609 -1.083 -0.279 0.00 0.00 C+0 HETATM 40 C UNK 0 6.308 -2.445 -0.320 0.00 0.00 C+0 HETATM 41 C UNK 0 4.214 -1.166 -0.774 0.00 0.00 C+0 HETATM 42 O UNK 0 3.357 -0.156 -0.626 0.00 0.00 O+0 HETATM 43 C UNK 0 2.777 0.989 -0.820 0.00 0.00 C+0 HETATM 44 O UNK 0 2.261 1.458 -1.935 0.00 0.00 O+0 HETATM 45 C UNK 0 2.617 1.980 0.274 0.00 0.00 C+0 HETATM 46 C UNK 0 2.065 1.701 1.439 0.00 0.00 C+0 HETATM 47 C UNK 0 0.865 0.939 1.591 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.160 1.141 0.760 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.454 2.467 0.204 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.378 2.283 -0.989 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.999 1.044 -1.012 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.375 3.433 -1.067 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.504 3.125 -0.137 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.738 4.246 0.649 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.739 2.718 -0.914 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.382 1.548 -0.183 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.857 1.460 -0.370 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.301 0.381 -1.305 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.554 1.393 0.997 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.893 1.227 0.806 0.00 0.00 O+0 HETATM 61 C UNK 0 -9.618 2.404 0.983 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.379 2.782 -0.253 0.00 0.00 C+0 HETATM 63 C UNK 0 -11.655 2.071 -0.476 0.00 0.00 C+0 HETATM 64 O UNK 0 -11.727 1.219 -1.557 0.00 0.00 O+0 HETATM 65 C UNK 0 -12.771 1.522 -2.404 0.00 0.00 C+0 HETATM 66 O UNK 0 -13.716 0.478 -2.219 0.00 0.00 O+0 HETATM 67 C UNK 0 -14.989 0.943 -2.598 0.00 0.00 C+0 HETATM 68 C UNK 0 -15.907 -0.254 -2.634 0.00 0.00 C+0 HETATM 69 O UNK 0 -15.973 -0.882 -1.382 0.00 0.00 O+0 HETATM 70 C UNK 0 -14.890 1.487 -4.015 0.00 0.00 C+0 HETATM 71 O UNK 0 -14.821 2.871 -3.996 0.00 0.00 O+0 HETATM 72 C UNK 0 -13.616 0.926 -4.622 0.00 0.00 C+0 HETATM 73 O UNK 0 -13.576 -0.458 -4.410 0.00 0.00 O+0 HETATM 74 C UNK 0 -12.455 1.586 -3.857 0.00 0.00 C+0 HETATM 75 O UNK 0 -12.418 2.920 -4.326 0.00 0.00 O+0 HETATM 76 C UNK 0 -12.052 1.363 0.821 0.00 0.00 C+0 HETATM 77 O UNK 0 -13.410 1.090 0.868 0.00 0.00 O+0 HETATM 78 C UNK 0 -11.729 2.360 1.913 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.565 2.227 3.139 0.00 0.00 C+0 HETATM 80 O UNK 0 -12.455 3.284 4.009 0.00 0.00 O+0 HETATM 81 C UNK 0 -12.848 4.505 3.529 0.00 0.00 C+0 HETATM 82 O UNK 0 -11.749 5.399 3.544 0.00 0.00 O+0 HETATM 83 C UNK 0 -11.977 6.341 2.544 0.00 0.00 C+0 HETATM 84 C UNK 0 -10.949 7.429 2.505 0.00 0.00 C+0 HETATM 85 C UNK 0 -13.384 6.862 2.631 0.00 0.00 C+0 HETATM 86 O UNK 0 -14.168 6.438 1.565 0.00 0.00 O+0 HETATM 87 C UNK 0 -14.029 6.639 3.972 0.00 0.00 C+0 HETATM 88 O UNK 0 -13.368 7.406 4.923 0.00 0.00 O+0 HETATM 89 C UNK 0 -13.903 5.174 4.402 0.00 0.00 C+0 HETATM 90 O UNK 0 -13.623 5.044 5.743 0.00 0.00 O+0 HETATM 91 O UNK 0 -10.372 2.436 2.154 0.00 0.00 O+0 HETATM 92 C UNK 0 -6.891 0.363 1.873 0.00 0.00 C+0 HETATM 93 O UNK 0 -6.165 1.045 2.884 0.00 0.00 O+0 HETATM 94 O UNK 0 -5.966 -0.392 1.197 0.00 0.00 O+0 HETATM 95 C UNK 0 -6.081 -1.754 1.282 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.061 -2.141 2.742 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.038 -1.373 3.570 0.00 0.00 C+0 HETATM 98 O UNK 0 -7.822 -2.144 4.407 0.00 0.00 O+0 HETATM 99 C UNK 0 -7.884 -0.503 2.630 0.00 0.00 C+0 HETATM 100 O UNK 0 -8.604 0.356 3.473 0.00 0.00 O+0 HETATM 101 C UNK 0 -4.832 -2.345 0.615 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.900 -2.951 1.662 0.00 0.00 C+0 HETATM 103 C UNK 0 -5.140 -3.403 -0.392 0.00 0.00 C+0 HETATM 104 O UNK 0 -6.381 -4.007 -0.072 0.00 0.00 O+0 HETATM 105 C UNK 0 -6.227 -5.358 0.201 0.00 0.00 C+0 HETATM 106 O UNK 0 -6.611 -5.700 1.496 0.00 0.00 O+0 HETATM 107 C UNK 0 -6.744 -7.053 1.678 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.967 -7.398 2.957 0.00 0.00 C+0 HETATM 109 O UNK 0 -4.636 -7.022 2.727 0.00 0.00 O+0 HETATM 110 C UNK 0 -6.153 -7.897 0.596 0.00 0.00 C+0 HETATM 111 O UNK 0 -6.376 -9.238 0.873 0.00 0.00 O+0 HETATM 112 C UNK 0 -6.704 -7.590 -0.761 0.00 0.00 C+0 HETATM 113 O UNK 0 -5.784 -7.921 -1.755 0.00 0.00 O+0 HETATM 114 C UNK 0 -7.012 -6.127 -0.853 0.00 0.00 C+0 HETATM 115 N UNK 0 -8.409 -5.837 -0.797 0.00 0.00 N+0 HETATM 116 C UNK 0 -9.051 -5.172 -1.869 0.00 0.00 C+0 HETATM 117 C UNK 0 -10.491 -4.837 -1.880 0.00 0.00 C+0 HETATM 118 O UNK 0 -8.373 -4.831 -2.898 0.00 0.00 O+0 HETATM 119 C UNK 0 -5.267 -2.924 -1.800 0.00 0.00 C+0 HETATM 120 C UNK 0 -4.140 -2.120 -2.338 0.00 0.00 C+0 HETATM 121 O UNK 0 -4.238 -2.187 -3.751 0.00 0.00 O+0 HETATM 122 C UNK 0 -2.761 -2.606 -1.937 0.00 0.00 C+0 HETATM 123 C UNK 0 -1.866 -2.805 -3.144 0.00 0.00 C+0 HETATM 124 O UNK 0 -1.525 -1.586 -3.708 0.00 0.00 O+0 HETATM 125 C UNK 0 -0.703 -3.704 -2.911 0.00 0.00 C+0 HETATM 126 C UNK 0 0.243 -3.258 -1.823 0.00 0.00 C+0 HETATM 127 O UNK 0 -0.528 -3.045 -0.683 0.00 0.00 O+0 HETATM 128 C UNK 0 0.982 -2.038 -2.257 0.00 0.00 C+0 HETATM 129 C UNK 0 2.137 -2.109 -2.901 0.00 0.00 C+0 HETATM 130 C UNK 0 3.100 -3.159 -2.647 0.00 0.00 C+0 HETATM 131 C UNK 0 3.430 -3.486 -1.408 0.00 0.00 C+0 HETATM 132 C UNK 0 3.593 -2.530 -0.313 0.00 0.00 C+0 HETATM 133 C UNK 0 2.453 -2.360 0.611 0.00 0.00 C+0 HETATM 134 H UNK 0 10.340 4.383 1.555 0.00 0.00 H+0 HETATM 135 H UNK 0 11.788 3.431 1.921 0.00 0.00 H+0 HETATM 136 H UNK 0 10.944 3.217 0.353 0.00 0.00 H+0 HETATM 137 H UNK 0 9.276 2.554 2.856 0.00 0.00 H+0 HETATM 138 H UNK 0 10.605 1.458 2.390 0.00 0.00 H+0 HETATM 139 H UNK 0 8.568 0.814 1.515 0.00 0.00 H+0 HETATM 140 H UNK 0 9.589 -0.660 1.006 0.00 0.00 H+0 HETATM 141 H UNK 0 9.915 -2.128 -0.635 0.00 0.00 H+0 HETATM 142 H UNK 0 9.828 -0.711 -1.731 0.00 0.00 H+0 HETATM 143 H UNK 0 12.203 -0.447 -1.872 0.00 0.00 H+0 HETATM 144 H UNK 0 11.707 -2.129 -2.236 0.00 0.00 H+0 HETATM 145 H UNK 0 12.795 -2.986 -0.469 0.00 0.00 H+0 HETATM 146 H UNK 0 14.643 -3.136 -0.757 0.00 0.00 H+0 HETATM 147 H UNK 0 15.226 -1.851 -2.880 0.00 0.00 H+0 HETATM 148 H UNK 0 16.504 -2.721 -2.046 0.00 0.00 H+0 HETATM 149 H UNK 0 17.382 -0.698 -2.783 0.00 0.00 H+0 HETATM 150 H UNK 0 16.225 0.341 -1.904 0.00 0.00 H+0 HETATM 151 H UNK 0 18.240 -1.534 -0.517 0.00 0.00 H+0 HETATM 152 H UNK 0 19.797 -0.606 -0.063 0.00 0.00 H+0 HETATM 153 H UNK 0 20.957 0.737 -1.617 0.00 0.00 H+0 HETATM 154 H UNK 0 19.917 2.224 -1.266 0.00 0.00 H+0 HETATM 155 H UNK 0 22.804 3.573 -0.220 0.00 0.00 H+0 HETATM 156 H UNK 0 21.945 3.065 -1.675 0.00 0.00 H+0 HETATM 157 H UNK 0 23.320 2.070 -1.120 0.00 0.00 H+0 HETATM 158 H UNK 0 22.098 0.805 1.769 0.00 0.00 H+0 HETATM 159 H UNK 0 21.970 -0.083 0.265 0.00 0.00 H+0 HETATM 160 H UNK 0 20.804 3.860 0.717 0.00 0.00 H+0 HETATM 161 H UNK 0 22.193 3.617 2.271 0.00 0.00 H+0 HETATM 162 H UNK 0 18.757 2.696 0.665 0.00 0.00 H+0 HETATM 163 H UNK 0 18.912 3.722 2.831 0.00 0.00 H+0 HETATM 164 H UNK 0 19.972 2.427 3.420 0.00 0.00 H+0 HETATM 165 H UNK 0 18.210 2.073 3.139 0.00 0.00 H+0 HETATM 166 H UNK 0 17.156 -0.957 1.460 0.00 0.00 H+0 HETATM 167 H UNK 0 16.459 1.257 0.858 0.00 0.00 H+0 HETATM 168 H UNK 0 15.118 0.386 1.602 0.00 0.00 H+0 HETATM 169 H UNK 0 15.174 0.704 -0.213 0.00 0.00 H+0 HETATM 170 H UNK 0 11.181 -2.322 1.016 0.00 0.00 H+0 HETATM 171 H UNK 0 13.605 -2.839 1.904 0.00 0.00 H+0 HETATM 172 H UNK 0 12.338 -2.320 3.011 0.00 0.00 H+0 HETATM 173 H UNK 0 13.494 -1.082 2.482 0.00 0.00 H+0 HETATM 174 H UNK 0 8.891 3.461 0.114 0.00 0.00 H+0 HETATM 175 H UNK 0 6.555 3.777 0.872 0.00 0.00 H+0 HETATM 176 H UNK 0 7.901 3.775 2.031 0.00 0.00 H+0 HETATM 177 H UNK 0 6.796 2.316 1.979 0.00 0.00 H+0 HETATM 178 H UNK 0 8.000 1.965 -1.798 0.00 0.00 H+0 HETATM 179 H UNK 0 7.448 4.256 -1.188 0.00 0.00 H+0 HETATM 180 H UNK 0 5.440 1.722 -0.185 0.00 0.00 H+0 HETATM 181 H UNK 0 5.119 0.605 -2.546 0.00 0.00 H+0 HETATM 182 H UNK 0 5.028 2.366 -2.321 0.00 0.00 H+0 HETATM 183 H UNK 0 6.516 1.642 -2.978 0.00 0.00 H+0 HETATM 184 H UNK 0 7.535 -0.200 -0.070 0.00 0.00 H+0 HETATM 185 H UNK 0 6.629 -1.172 -2.426 0.00 0.00 H+0 HETATM 186 H UNK 0 5.499 -0.902 0.855 0.00 0.00 H+0 HETATM 187 H UNK 0 6.411 -2.913 0.665 0.00 0.00 H+0 HETATM 188 H UNK 0 7.344 -2.244 -0.653 0.00 0.00 H+0 HETATM 189 H UNK 0 5.874 -3.110 -1.107 0.00 0.00 H+0 HETATM 190 H UNK 0 4.333 -1.415 -1.883 0.00 0.00 H+0 HETATM 191 H UNK 0 2.977 3.018 0.142 0.00 0.00 H+0 HETATM 192 H UNK 0 2.566 2.077 2.352 0.00 0.00 H+0 HETATM 193 H UNK 0 0.767 0.184 2.393 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.762 0.259 0.521 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.943 3.147 0.934 0.00 0.00 H+0 HETATM 196 H UNK 0 0.432 3.013 -0.173 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.781 2.353 -1.944 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.734 0.492 -1.795 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.701 3.643 -2.095 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.780 4.326 -0.727 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.233 2.281 0.568 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.211 4.152 1.477 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.402 3.609 -0.947 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.476 2.389 -1.926 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.856 0.648 -0.555 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.121 1.732 0.908 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.183 2.433 -0.825 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.478 0.062 -1.992 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.673 -0.517 -0.792 0.00 0.00 H+0 HETATM 210 H UNK 0 -8.110 0.735 -2.000 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.385 2.438 1.400 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.840 3.213 1.158 0.00 0.00 H+0 HETATM 213 H UNK 0 -9.704 2.553 -1.118 0.00 0.00 H+0 HETATM 214 H UNK 0 -10.487 3.906 -0.273 0.00 0.00 H+0 HETATM 215 H UNK 0 -12.478 2.840 -0.606 0.00 0.00 H+0 HETATM 216 H UNK 0 -13.338 2.431 -2.045 0.00 0.00 H+0 HETATM 217 H UNK 0 -15.348 1.724 -1.917 0.00 0.00 H+0 HETATM 218 H UNK 0 -16.967 0.068 -2.859 0.00 0.00 H+0 HETATM 219 H UNK 0 -15.604 -1.015 -3.357 0.00 0.00 H+0 HETATM 220 H UNK 0 -16.439 -1.758 -1.543 0.00 0.00 H+0 HETATM 221 H UNK 0 -15.788 1.193 -4.583 0.00 0.00 H+0 HETATM 222 H UNK 0 -15.534 3.187 -3.405 0.00 0.00 H+0 HETATM 223 H UNK 0 -13.578 1.182 -5.689 0.00 0.00 H+0 HETATM 224 H UNK 0 -13.983 -0.902 -5.199 0.00 0.00 H+0 HETATM 225 H UNK 0 -11.539 1.043 -4.135 0.00 0.00 H+0 HETATM 226 H UNK 0 -12.154 2.828 -5.285 0.00 0.00 H+0 HETATM 227 H UNK 0 -11.523 0.414 0.956 0.00 0.00 H+0 HETATM 228 H UNK 0 -13.645 0.335 1.434 0.00 0.00 H+0 HETATM 229 H UNK 0 -12.000 3.366 1.466 0.00 0.00 H+0 HETATM 230 H UNK 0 -13.631 2.100 2.802 0.00 0.00 H+0 HETATM 231 H UNK 0 -12.252 1.308 3.695 0.00 0.00 H+0 HETATM 232 H UNK 0 -13.236 4.521 2.513 0.00 0.00 H+0 HETATM 233 H UNK 0 -11.910 5.764 1.576 0.00 0.00 H+0 HETATM 234 H UNK 0 -10.647 7.756 3.503 0.00 0.00 H+0 HETATM 235 H UNK 0 -11.381 8.271 1.895 0.00 0.00 H+0 HETATM 236 H UNK 0 -10.076 7.069 1.920 0.00 0.00 H+0 HETATM 237 H UNK 0 -13.303 7.984 2.502 0.00 0.00 H+0 HETATM 238 H UNK 0 -15.115 6.284 1.841 0.00 0.00 H+0 HETATM 239 H UNK 0 -15.088 6.948 3.872 0.00 0.00 H+0 HETATM 240 H UNK 0 -14.079 7.892 5.441 0.00 0.00 H+0 HETATM 241 H UNK 0 -14.876 4.696 4.180 0.00 0.00 H+0 HETATM 242 H UNK 0 -12.903 5.652 6.047 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.751 1.432 3.560 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.978 -2.185 0.793 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.055 -1.950 3.166 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.323 -3.238 2.768 0.00 0.00 H+0 HETATM 247 H UNK 0 -6.520 -0.625 4.232 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.542 -2.572 3.873 0.00 0.00 H+0 HETATM 249 H UNK 0 -8.532 -1.095 1.982 0.00 0.00 H+0 HETATM 250 H UNK 0 -9.559 0.162 3.513 0.00 0.00 H+0 HETATM 251 H UNK 0 -4.221 -1.538 0.133 0.00 0.00 H+0 HETATM 252 H UNK 0 -3.147 -3.543 1.069 0.00 0.00 H+0 HETATM 253 H UNK 0 -3.306 -2.174 2.171 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.391 -3.666 2.321 0.00 0.00 H+0 HETATM 255 H UNK 0 -4.397 -4.240 -0.302 0.00 0.00 H+0 HETATM 256 H UNK 0 -5.168 -5.687 0.107 0.00 0.00 H+0 HETATM 257 H UNK 0 -7.820 -7.277 1.858 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.063 -8.478 3.190 0.00 0.00 H+0 HETATM 259 H UNK 0 -6.362 -6.770 3.777 0.00 0.00 H+0 HETATM 260 H UNK 0 -4.082 -7.824 2.487 0.00 0.00 H+0 HETATM 261 H UNK 0 -5.048 -7.675 0.551 0.00 0.00 H+0 HETATM 262 H UNK 0 -7.072 -9.297 1.575 0.00 0.00 H+0 HETATM 263 H UNK 0 -7.622 -8.177 -0.995 0.00 0.00 H+0 HETATM 264 H UNK 0 -5.140 -7.199 -1.951 0.00 0.00 H+0 HETATM 265 H UNK 0 -6.609 -5.755 -1.831 0.00 0.00 H+0 HETATM 266 H UNK 0 -8.952 -6.117 0.039 0.00 0.00 H+0 HETATM 267 H UNK 0 -10.886 -5.060 -2.910 0.00 0.00 H+0 HETATM 268 H UNK 0 -10.990 -5.438 -1.116 0.00 0.00 H+0 HETATM 269 H UNK 0 -10.593 -3.744 -1.731 0.00 0.00 H+0 HETATM 270 H UNK 0 -5.382 -3.814 -2.453 0.00 0.00 H+0 HETATM 271 H UNK 0 -6.189 -2.304 -1.856 0.00 0.00 H+0 HETATM 272 H UNK 0 -4.288 -1.032 -2.121 0.00 0.00 H+0 HETATM 273 H UNK 0 -4.070 -1.332 -4.176 0.00 0.00 H+0 HETATM 274 H UNK 0 -2.813 -3.485 -1.299 0.00 0.00 H+0 HETATM 275 H UNK 0 -2.346 -1.767 -1.300 0.00 0.00 H+0 HETATM 276 H UNK 0 -2.518 -3.319 -3.901 0.00 0.00 H+0 HETATM 277 H UNK 0 -0.631 -1.710 -4.114 0.00 0.00 H+0 HETATM 278 H UNK 0 -1.115 -4.719 -2.693 0.00 0.00 H+0 HETATM 279 H UNK 0 -0.172 -3.814 -3.885 0.00 0.00 H+0 HETATM 280 H UNK 0 0.953 -4.087 -1.647 0.00 0.00 H+0 HETATM 281 H UNK 0 -0.308 -2.242 -0.186 0.00 0.00 H+0 HETATM 282 H UNK 0 0.593 -1.048 -2.053 0.00 0.00 H+0 HETATM 283 H UNK 0 2.327 -1.346 -3.648 0.00 0.00 H+0 HETATM 284 H UNK 0 3.584 -3.698 -3.452 0.00 0.00 H+0 HETATM 285 H UNK 0 3.583 -4.569 -1.245 0.00 0.00 H+0 HETATM 286 H UNK 0 4.416 -2.973 0.319 0.00 0.00 H+0 HETATM 287 H UNK 0 1.873 -3.327 0.599 0.00 0.00 H+0 HETATM 288 H UNK 0 1.870 -1.468 0.419 0.00 0.00 H+0 HETATM 289 H UNK 0 2.770 -2.282 1.694 0.00 0.00 H+0 CONECT 1 2 134 135 136 CONECT 2 1 3 137 138 CONECT 3 2 4 31 139 CONECT 4 3 5 CONECT 5 4 6 30 140 CONECT 6 5 7 141 142 CONECT 7 6 8 143 144 CONECT 8 7 9 28 145 CONECT 9 8 10 CONECT 10 9 11 27 146 CONECT 11 10 12 147 148 CONECT 12 11 13 149 150 CONECT 13 12 14 25 151 CONECT 14 13 15 CONECT 15 14 16 24 152 CONECT 16 15 17 153 154 CONECT 17 16 18 19 20 CONECT 18 17 155 156 157 CONECT 19 17 158 159 CONECT 20 17 21 22 160 CONECT 21 20 161 CONECT 22 20 23 24 162 CONECT 23 22 163 164 165 CONECT 24 22 15 CONECT 25 13 26 27 166 CONECT 26 25 167 168 169 CONECT 27 25 10 CONECT 28 8 29 30 170 CONECT 29 28 171 172 173 CONECT 30 28 5 CONECT 31 3 32 33 174 CONECT 32 31 175 176 177 CONECT 33 31 34 35 178 CONECT 34 33 179 CONECT 35 33 36 37 180 CONECT 36 35 181 182 183 CONECT 37 35 38 39 184 CONECT 38 37 185 CONECT 39 37 40 41 186 CONECT 40 39 187 188 189 CONECT 41 39 42 132 190 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 191 CONECT 46 45 47 192 CONECT 47 46 48 193 CONECT 48 47 49 194 CONECT 49 48 50 195 196 CONECT 50 49 51 52 197 CONECT 51 50 198 CONECT 52 50 53 199 200 CONECT 53 52 54 55 201 CONECT 54 53 202 CONECT 55 53 56 203 204 CONECT 56 55 57 205 206 CONECT 57 56 58 59 207 CONECT 58 57 208 209 210 CONECT 59 57 60 92 211 CONECT 60 59 61 CONECT 61 60 62 91 212 CONECT 62 61 63 213 214 CONECT 63 62 64 76 215 CONECT 64 63 65 CONECT 65 64 66 74 216 CONECT 66 65 67 CONECT 67 66 68 70 217 CONECT 68 67 69 218 219 CONECT 69 68 220 CONECT 70 67 71 72 221 CONECT 71 70 222 CONECT 72 70 73 74 223 CONECT 73 72 224 CONECT 74 72 75 65 225 CONECT 75 74 226 CONECT 76 63 77 78 227 CONECT 77 76 228 CONECT 78 76 79 91 229 CONECT 79 78 80 230 231 CONECT 80 79 81 CONECT 81 80 82 89 232 CONECT 82 81 83 CONECT 83 82 84 85 233 CONECT 84 83 234 235 236 CONECT 85 83 86 87 237 CONECT 86 85 238 CONECT 87 85 88 89 239 CONECT 88 87 240 CONECT 89 87 90 81 241 CONECT 90 89 242 CONECT 91 78 61 CONECT 92 59 93 94 99 CONECT 93 92 243 CONECT 94 92 95 CONECT 95 94 96 101 244 CONECT 96 95 97 245 246 CONECT 97 96 98 99 247 CONECT 98 97 248 CONECT 99 97 100 92 249 CONECT 100 99 250 CONECT 101 95 102 103 251 CONECT 102 101 252 253 254 CONECT 103 101 104 119 255 CONECT 104 103 105 CONECT 105 104 106 114 256 CONECT 106 105 107 CONECT 107 106 108 110 257 CONECT 108 107 109 258 259 CONECT 109 108 260 CONECT 110 107 111 112 261 CONECT 111 110 262 CONECT 112 110 113 114 263 CONECT 113 112 264 CONECT 114 112 115 105 265 CONECT 115 114 116 266 CONECT 116 115 117 118 CONECT 117 116 267 268 269 CONECT 118 116 CONECT 119 103 120 270 271 CONECT 120 119 121 122 272 CONECT 121 120 273 CONECT 122 120 123 274 275 CONECT 123 122 124 125 276 CONECT 124 123 277 CONECT 125 123 126 278 279 CONECT 126 125 127 128 280 CONECT 127 126 281 CONECT 128 126 129 282 CONECT 129 128 130 283 CONECT 130 129 131 284 CONECT 131 130 132 285 CONECT 132 131 133 41 286 CONECT 133 132 287 288 289 CONECT 134 1 CONECT 135 1 CONECT 136 1 CONECT 137 2 CONECT 138 2 CONECT 139 3 CONECT 140 5 CONECT 141 6 CONECT 142 6 CONECT 143 7 CONECT 144 7 CONECT 145 8 CONECT 146 10 CONECT 147 11 CONECT 148 11 CONECT 149 12 CONECT 150 12 CONECT 151 13 CONECT 152 15 CONECT 153 16 CONECT 154 16 CONECT 155 18 CONECT 156 18 CONECT 157 18 CONECT 158 19 CONECT 159 19 CONECT 160 20 CONECT 161 21 CONECT 162 22 CONECT 163 23 CONECT 164 23 CONECT 165 23 CONECT 166 25 CONECT 167 26 CONECT 168 26 CONECT 169 26 CONECT 170 28 CONECT 171 29 CONECT 172 29 CONECT 173 29 CONECT 174 31 CONECT 175 32 CONECT 176 32 CONECT 177 32 CONECT 178 33 CONECT 179 34 CONECT 180 35 CONECT 181 36 CONECT 182 36 CONECT 183 36 CONECT 184 37 CONECT 185 38 CONECT 186 39 CONECT 187 40 CONECT 188 40 CONECT 189 40 CONECT 190 41 CONECT 191 45 CONECT 192 46 CONECT 193 47 CONECT 194 48 CONECT 195 49 CONECT 196 49 CONECT 197 50 CONECT 198 51 CONECT 199 52 CONECT 200 52 CONECT 201 53 CONECT 202 54 CONECT 203 55 CONECT 204 55 CONECT 205 56 CONECT 206 56 CONECT 207 57 CONECT 208 58 CONECT 209 58 CONECT 210 58 CONECT 211 59 CONECT 212 61 CONECT 213 62 CONECT 214 62 CONECT 215 63 CONECT 216 65 CONECT 217 67 CONECT 218 68 CONECT 219 68 CONECT 220 69 CONECT 221 70 CONECT 222 71 CONECT 223 72 CONECT 224 73 CONECT 225 74 CONECT 226 75 CONECT 227 76 CONECT 228 77 CONECT 229 78 CONECT 230 79 CONECT 231 79 CONECT 232 81 CONECT 233 83 CONECT 234 84 CONECT 235 84 CONECT 236 84 CONECT 237 85 CONECT 238 86 CONECT 239 87 CONECT 240 88 CONECT 241 89 CONECT 242 90 CONECT 243 93 CONECT 244 95 CONECT 245 96 CONECT 246 96 CONECT 247 97 CONECT 248 98 CONECT 249 99 CONECT 250 100 CONECT 251 101 CONECT 252 102 CONECT 253 102 CONECT 254 102 CONECT 255 103 CONECT 256 105 CONECT 257 107 CONECT 258 108 CONECT 259 108 CONECT 260 109 CONECT 261 110 CONECT 262 111 CONECT 263 112 CONECT 264 113 CONECT 265 114 CONECT 266 115 CONECT 267 117 CONECT 268 117 CONECT 269 117 CONECT 270 119 CONECT 271 119 CONECT 272 120 CONECT 273 121 CONECT 274 122 CONECT 275 122 CONECT 276 123 CONECT 277 124 CONECT 278 125 CONECT 279 125 CONECT 280 126 CONECT 281 127 CONECT 282 128 CONECT 283 129 CONECT 284 130 CONECT 285 131 CONECT 286 132 CONECT 287 133 CONECT 288 133 CONECT 289 133 MASTER 0 0 0 0 0 0 0 0 289 0 594 0 END SMILES for NP0015834 (Ibomycin)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@]([H])(O[C@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C6([H])[H])C([H])([H])C5([H])[H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]4([H])O[C@]3(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0015834 (Ibomycin)InChI=1S/C91H156N2O40/c1-14-57(123-67-28-26-58(46(8)119-67)124-68-29-27-59(47(9)120-68)125-70-36-90(13,92)84(115)49(11)121-70)43(5)72(104)44(6)73(105)45(7)83-40(2)20-18-19-22-52(98)31-54(100)32-55(101)33-60(127-87-71(93-50(12)96)78(110)76(108)63(37-94)129-87)42(4)61-34-56(102)85(116)91(117,133-61)86(41(3)24-25-53(99)30-51(97)21-16-15-17-23-66(103)131-83)132-69-35-62(128-89-82(114)80(112)77(109)64(38-95)130-89)75(107)65(126-69)39-118-88-81(113)79(111)74(106)48(10)122-88/h15-20,22-23,40-49,51-65,67-89,94-95,97-102,104-117H,14,21,24-39,92H2,1-13H3,(H,93,96)/b16-15-,20-18-,22-19-,23-17-/t40-,41+,42-,43-,44+,45-,46+,47+,48+,49-,51+,52+,53-,54-,55+,56-,57-,58+,59+,60-,61+,62+,63+,64+,65+,67-,68-,69-,70-,71+,72-,73-,74+,75-,76+,77+,78+,79-,80-,81-,82+,83+,84+,85+,86+,87-,88+,89+,90-,91+/m0/s1 3D Structure for NP0015834 (Ibomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C91H156N2O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1918.2230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1917.02344 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-2-{[(1R,2R,3R,6S,8R,10Z,12Z,16R,17S,18Z,20Z,22S,24R,26R,28S,29S,30R,32S,33R)-16-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,5R,6R)-5-{[(2S,5R,6R)-5-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethylnonan-2-yl]-1,6,8,22,24,26,32,33-octahydroxy-2-{[(2S,4R,5S,6R)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,17,29-trimethyl-14-oxo-15,34-dioxabicyclo[28.3.1]tetratriaconta-10,12,18,20-tetraen-28-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,5S,6R)-2-{[(1R,2R,3R,6S,8R,10Z,12Z,16R,17S,18Z,20Z,22S,24R,26R,28S,29S,30R,32S,33R)-16-[(2S,3S,4R,5R,6R,7S)-7-{[(2R,5R,6R)-5-{[(2S,5R,6R)-5-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,5-dihydroxy-4,6-dimethylnonan-2-yl]-1,6,8,22,24,26,32,33-octahydroxy-2-{[(2S,4R,5S,6R)-5-hydroxy-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,17,29-trimethyl-14-oxo-15,34-dioxabicyclo[28.3.1]tetratriaconta-10,12,18,20-tetraen-28-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(O[C@H]1CC[C@@H](O[C@H]2CC[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)C1OC(=O)\C=C/C=C\C[C@@H](O)C[C@@H](O)CC[C@@H](C)C(O[C@H]2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)O2)C2(O)OC(CC(O)C2O)[C@@H](C)C(C[C@H](O)C[C@@H](O)C[C@H](O)\C=C/C=C\[C@@H]1C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H156N2O40/c1-14-57(123-67-28-26-58(46(8)119-67)124-68-29-27-59(47(9)120-68)125-70-36-90(13,92)84(115)49(11)121-70)43(5)72(104)44(6)73(105)45(7)83-40(2)20-18-19-22-52(98)31-54(100)32-55(101)33-60(127-87-71(93-50(12)96)78(110)76(108)63(37-94)129-87)42(4)61-34-56(102)85(116)91(117,133-61)86(41(3)24-25-53(99)30-51(97)21-16-15-17-23-66(103)131-83)132-69-35-62(128-89-82(114)80(112)77(109)64(38-95)130-89)75(107)65(126-69)39-118-88-81(113)79(111)74(106)48(10)122-88/h15-20,22-23,40-49,51-65,67-89,94-95,97-102,104-117H,14,21,24-39,92H2,1-13H3,(H,93,96)/b16-15-,20-18-,22-19-,23-17-/t40-,41+,42-,43-,44+,45-,46+,47+,48+,49-,51+,52+,53-,54-,55+,56?,57?,58+,59+,60?,61?,62+,63+,64+,65+,67-,68-,69-,70-,71+,72-,73-,74+,75-,76+,77+,78+,79-,80-,81-,82+,83?,84+,85?,86?,87-,88+,89+,90-,91?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PGNAYAZDEXWQEC-KXCDUBHPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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