Showing NP-Card for JBIR-129 (NP0011150)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:56:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:08:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011150 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | JBIR-129 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | JBIR-129 is found in Streptomyces. JBIR-129 was first documented in 2012 (PMID: 23039861). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011150 (JBIR-129)
Mrv1652307012121373D
240246 0 0 0 0 999 V2000
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102238 1 0 0 0 0
103239 1 0 0 0 0
104240 1 0 0 0 0
M END
3D MOL for NP0011150 (JBIR-129)
RDKit 3D
240246 0 0 0 0 0 0 0 0999 V2000
9.0341 2.0526 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3838 1.4622 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7048 1.3811 4.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2654 -0.8127 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -0.9481 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 0.8007 0.2012 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
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12 13 1 0
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15 16 1 0
15 17 1 0
8 18 1 0
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3 21 1 0
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85 86 1 0
85 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
60 91 1 0
91 92 1 0
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98100 1 0
100101 1 0
101102 2 0
102103 1 0
103104 2 0
104105 1 0
105106 2 0
105107 1 0
57108 1 0
20 5 1 0
107 31 1 0
17 10 1 0
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79 62 1 0
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1109 1 0
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1111 1 0
2112 1 0
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8120 1 6
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11122 1 0
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13126 1 1
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15128 1 1
16129 1 0
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21136 1 1
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100236 1 0
101237 1 0
102238 1 0
103239 1 0
104240 1 0
M END
3D SDF for NP0011150 (JBIR-129)
Mrv1652307012121373D
240246 0 0 0 0 999 V2000
9.0341 2.0526 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3838 1.4622 2.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6999 0.8460 0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0997 0.4334 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9253 1.3053 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8931 1.8287 1.2982 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0900 0.8577 1.2864 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8760 1.2266 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8722 2.1008 0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1395 1.7793 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9001 2.6277 -1.0223 C 0 0 2 0 0 0 0 0 0 0 0 0
20.1938 1.9248 -1.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5529 0.7645 -0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3305 -0.4621 -1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0062 0.7948 0.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1047 1.0553 1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8982 1.5498 1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8448 1.5902 -1.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3584 1.2149 -2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7301 0.7751 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0223 -0.3925 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5868 -0.7612 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5705 -0.5819 0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0498 -0.4389 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7341 -0.2957 -0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8896 1.1472 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2421 -0.3217 -0.4458 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0784 0.7336 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -1.5430 0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9938 -2.8090 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 -1.3933 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5092 -1.2696 -0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4345 -2.3072 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -3.4019 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 -3.3591 -3.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -2.5082 -3.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -1.9116 -3.6633 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5747 -1.3081 -4.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -2.9083 -3.2548 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8023 -3.2910 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -2.0327 -2.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6161 -1.6787 -3.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 -3.0211 -1.8369 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9340 -3.6111 -2.9774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 -2.2818 -1.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3855 -3.1036 -0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2243 -4.4459 -0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 -3.0454 1.1704 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1013 -4.4354 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2147 -2.2273 1.9191 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5833 -2.7954 2.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5407 -1.6961 2.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5183 -2.1871 3.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8454 -0.5737 3.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4435 -1.0077 4.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 -0.0228 2.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6287 0.1475 3.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9135 1.2994 1.7492 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4217 1.2938 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4437 1.7692 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0164 0.8354 -1.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7139 0.9219 -2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0787 -0.2818 -3.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7769 -0.3264 -4.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4728 -0.7385 -3.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6754 -2.0733 -3.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9469 -0.5162 -1.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2705 -0.8286 -1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4123 -1.9303 -0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2267 -1.6899 0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6903 -1.4899 0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1403 -0.2027 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9868 -1.8522 -1.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.3563 -2.1979 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2417 -3.1234 -1.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6292 -3.5020 -2.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8833 -2.9746 -1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5322 0.8738 -1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9110 1.3913 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5197 2.6377 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7613 3.6603 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2576 4.1706 1.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1696 3.2486 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5944 4.8404 1.4081 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4838 6.1852 1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3724 4.1499 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7192 4.2347 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9545 2.6760 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7126 2.0980 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 2.1290 0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4183 2.9585 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 1.4224 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2131 0.8595 1.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8228 1.7526 2.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7951 2.5889 2.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 2.4836 1.9296 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8179 2.6205 3.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1648 3.8195 3.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 2.4863 3.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2122 1.2819 3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 0.0526 3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 -0.1998 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 0.4387 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 0.6714 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3446 1.9107 0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 -0.2639 1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1873 -0.9176 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4682 1.6476 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1334 3.1602 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4149 2.1730 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1349 2.3117 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6924 0.7890 2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7465 1.6908 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4412 2.1942 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4707 1.7891 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2085 2.8693 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5840 0.9637 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6425 -0.1638 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3074 0.2695 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1281 0.7380 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1762 3.6259 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3260 2.7151 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1694 1.5495 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0396 2.6772 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6874 0.7796 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5927 -0.3511 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6835 -0.2820 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5495 2.0447 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8773 0.2699 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5703 0.9630 2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5602 2.6391 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3978 2.1608 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6850 0.5344 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4093 0.8581 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4760 -1.1959 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8971 -1.3568 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5228 -1.3894 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9321 0.1442 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5221 -1.7955 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2753 -1.1507 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8985 -0.9504 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2828 1.8498 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3680 1.1360 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9161 1.4325 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -0.0745 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 0.4973 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 -1.6775 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8443 -3.3943 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0823 -2.6182 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8966 -2.2717 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 -0.2400 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6132 -2.1191 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5544 -4.0560 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2273 2.1575 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 0.4534 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 -0.0665 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 1.0548 3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 3.4099 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 1.9042 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 3.5002 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 1.8157 3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 4.3585 4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 3.3717 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 2.5326 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 1.3811 4.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2654 -0.8127 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 -0.9481 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 0.8007 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
8 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
68 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
60 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 2 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
105107 1 0 0 0 0
57108 1 0 0 0 0
20 5 1 0 0 0 0
107 31 1 0 0 0 0
17 10 1 0 0 0 0
108 51 1 0 0 0 0
79 62 1 0 0 0 0
89 81 1 0 0 0 0
78 70 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
2112 1 0 0 0 0
2113 1 0 0 0 0
3114 1 6 0 0 0
5115 1 6 0 0 0
6116 1 0 0 0 0
6117 1 0 0 0 0
7118 1 0 0 0 0
7119 1 0 0 0 0
8120 1 6 0 0 0
10121 1 6 0 0 0
11122 1 0 0 0 0
11123 1 0 0 0 0
12124 1 0 0 0 0
12125 1 0 0 0 0
13126 1 1 0 0 0
14127 1 0 0 0 0
15128 1 1 0 0 0
16129 1 0 0 0 0
16130 1 0 0 0 0
16131 1 0 0 0 0
18132 1 6 0 0 0
19133 1 0 0 0 0
19134 1 0 0 0 0
19135 1 0 0 0 0
21136 1 1 0 0 0
22137 1 0 0 0 0
22138 1 0 0 0 0
22139 1 0 0 0 0
23140 1 6 0 0 0
24141 1 0 0 0 0
25142 1 6 0 0 0
26143 1 0 0 0 0
26144 1 0 0 0 0
26145 1 0 0 0 0
27146 1 6 0 0 0
28147 1 0 0 0 0
29148 1 1 0 0 0
30149 1 0 0 0 0
30150 1 0 0 0 0
30151 1 0 0 0 0
31152 1 1 0 0 0
32153 1 0 0 0 0
32154 1 0 0 0 0
33155 1 0 0 0 0
34156 1 0 0 0 0
35157 1 0 0 0 0
36158 1 0 0 0 0
37159 1 1 0 0 0
38160 1 0 0 0 0
39161 1 0 0 0 0
39162 1 0 0 0 0
40163 1 1 0 0 0
41164 1 0 0 0 0
42165 1 1 0 0 0
43166 1 0 0 0 0
43167 1 0 0 0 0
43168 1 0 0 0 0
44169 1 1 0 0 0
45170 1 0 0 0 0
46171 1 0 0 0 0
46172 1 0 0 0 0
47173 1 1 0 0 0
48174 1 0 0 0 0
49175 1 6 0 0 0
50176 1 0 0 0 0
50177 1 0 0 0 0
50178 1 0 0 0 0
51179 1 1 0 0 0
52180 1 0 0 0 0
52181 1 0 0 0 0
53182 1 6 0 0 0
54183 1 0 0 0 0
55184 1 1 0 0 0
56185 1 0 0 0 0
58186 1 0 0 0 0
59187 1 0 0 0 0
59188 1 0 0 0 0
60189 1 6 0 0 0
62190 1 1 0 0 0
64191 1 1 0 0 0
65192 1 0 0 0 0
65193 1 0 0 0 0
65194 1 0 0 0 0
66195 1 6 0 0 0
67196 1 0 0 0 0
68197 1 1 0 0 0
70198 1 1 0 0 0
71199 1 0 0 0 0
71200 1 0 0 0 0
72201 1 1 0 0 0
73202 1 0 0 0 0
74203 1 6 0 0 0
75204 1 0 0 0 0
76205 1 1 0 0 0
77206 1 0 0 0 0
77207 1 0 0 0 0
77208 1 0 0 0 0
79209 1 6 0 0 0
81210 1 6 0 0 0
83211 1 1 0 0 0
84212 1 0 0 0 0
84213 1 0 0 0 0
84214 1 0 0 0 0
85215 1 1 0 0 0
86216 1 0 0 0 0
87217 1 6 0 0 0
88218 1 0 0 0 0
89219 1 1 0 0 0
90220 1 0 0 0 0
91221 1 1 0 0 0
92222 1 0 0 0 0
92223 1 0 0 0 0
92224 1 0 0 0 0
93225 1 0 0 0 0
93226 1 0 0 0 0
94227 1 0 0 0 0
94228 1 0 0 0 0
95229 1 1 0 0 0
96230 1 0 0 0 0
97231 1 0 0 0 0
97232 1 0 0 0 0
98233 1 1 0 0 0
99234 1 0 0 0 0
100235 1 0 0 0 0
100236 1 0 0 0 0
101237 1 0 0 0 0
102238 1 0 0 0 0
103239 1 0 0 0 0
104240 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011150
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C([H])\C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H132O31/c1-13-56(103-63-29-27-58(43(9)98-63)104-62-28-26-50(81)42(8)97-62)39(5)65(88)41(7)66(89)40(6)57-22-18-14-16-21-48(79)31-51(82)37(3)52(83)32-53(84)38(4)59-33-55(86)74(95)77(96,108-59)35-60(36(2)24-25-49(80)30-47(78)20-17-15-19-23-61(87)102-57)105-76-73(107-75-71(94)70(93)68(91)45(11)100-75)72(69(92)46(12)101-76)106-64-34-54(85)67(90)44(10)99-64/h14-19,21,23,36-60,62-76,78-86,88-96H,13,20,22,24-35H2,1-12H3/b17-15-,18-14-,21-16-,23-19-/t36-,37-,38+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,59+,60-,62+,63+,64+,65-,66-,67-,68-,69-,70+,71-,72+,73-,74-,75+,76+,77+/m1/s1
> <INCHI_KEY>
DWQPOHQPNVTGDF-KSVAYSSBSA-N
> <FORMULA>
C77H132O31
> <MOLECULAR_WEIGHT>
1553.872
> <EXACT_MASS>
1552.87525747
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
240
> <JCHEM_AVERAGE_POLARIZABILITY>
167.77105363140936
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,4R,7S,9R,11Z,13Z,17S,19Z,21Z,23S,25S,26R,27R,29R,30S,31S,33R,34R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-[(2S,3S,4S,6R,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-1,7,9,23,25,27,29,33,34-nonahydroxy-4,26,30-trimethyl-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,13,19,21-tetraen-15-one
> <JCHEM_LOGP>
0.8750265749999994
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.113990327056044
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.919686601317347
> <JCHEM_PKA_STRONGEST_BASIC>
-3.256925979074956
> <JCHEM_POLAR_SURFACE_AREA>
491.9700000000002
> <JCHEM_REFRACTIVITY>
389.22129999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,7S,9R,11Z,13Z,17S,19Z,21Z,23S,25S,26R,27R,29R,30S,31S,33R,34R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-[(2S,3S,4S,6R,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-1,7,9,23,25,27,29,33,34-nonahydroxy-4,26,30-trimethyl-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,13,19,21-tetraen-15-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011150 (JBIR-129)
RDKit 3D
240246 0 0 0 0 0 0 0 0999 V2000
9.0341 2.0526 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3838 1.4622 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6999 0.8460 0.7707 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0997 0.4334 0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9253 1.3053 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8931 1.8287 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0900 0.8577 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8760 1.2266 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8722 2.1008 0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1395 1.7793 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
18.9001 2.6277 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1938 1.9248 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5529 0.7645 -0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3305 -0.4621 -1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0062 0.7948 0.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1047 1.0553 1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8982 1.5498 1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8448 1.5902 -1.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3584 1.2149 -2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7301 0.7751 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0223 -0.3925 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5868 -0.7612 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5705 -0.5819 0.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0498 -0.4389 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7341 -0.2957 -0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8896 1.1472 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2421 -0.3217 -0.4458 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0784 0.7336 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -1.5430 0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9938 -2.8090 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 -1.3933 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5092 -1.2696 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -2.3072 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 -3.4019 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 -3.3591 -3.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -2.5082 -3.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -1.9116 -3.6633 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5747 -1.3081 -4.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -2.9083 -3.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9100 -2.4008 -2.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8023 -3.2910 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -2.0327 -2.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6161 -1.6787 -3.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 -3.0211 -1.8369 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9340 -3.6111 -2.9774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 -2.2818 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3855 -3.1036 -0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2243 -4.4459 -0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2252 -3.0454 1.1704 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1013 -4.4354 1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2147 -2.2273 1.9191 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5833 -2.7954 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5407 -1.6961 2.4309 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5183 -2.1871 3.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8454 -0.5737 3.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4435 -1.0077 4.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 -0.0228 2.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6287 0.1475 3.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9135 1.2994 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4217 1.2938 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4437 1.7692 -0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0164 0.8354 -1.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7139 0.9219 -2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0787 -0.2818 -3.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7769 -0.3264 -4.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4728 -0.7385 -3.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6754 -2.0733 -3.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9469 -0.5162 -1.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2705 -0.8286 -1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4123 -1.9303 -0.6158 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2267 -1.6899 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6903 -1.4899 0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.1403 -0.2027 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9868 -1.8522 -1.0787 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.3563 -2.1979 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2417 -3.1234 -1.4343 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6292 -3.5020 -2.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8833 -2.9746 -1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5322 0.8738 -1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9110 1.3913 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5197 2.6377 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7613 3.6603 0.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2576 4.1706 1.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1696 3.2486 2.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5944 4.8404 1.4081 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4838 6.1852 1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3724 4.1499 0.3079 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7192 4.2347 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9545 2.6760 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7126 2.0980 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 2.1290 0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4183 2.9585 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 1.4224 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 0.8595 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 1.7526 2.1557 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7951 2.5889 2.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 2.4836 1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 2.6205 3.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1648 3.8195 3.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 2.4863 3.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 1.2819 3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 0.0526 3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 -0.1998 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 0.4387 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 0.6714 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3446 1.9107 0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 -0.2639 1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1873 -0.9176 1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4682 1.6476 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1334 3.1602 2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011150 (JBIR-129)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 9.034 2.053 2.299 0.00 0.00 C+0 HETATM 2 C UNK 0 10.384 1.462 2.102 0.00 0.00 C+0 HETATM 3 C UNK 0 10.700 0.846 0.771 0.00 0.00 C+0 HETATM 4 O UNK 0 12.100 0.433 0.867 0.00 0.00 O+0 HETATM 5 C UNK 0 12.925 1.305 0.222 0.00 0.00 C+0 HETATM 6 C UNK 0 13.893 1.829 1.298 0.00 0.00 C+0 HETATM 7 C UNK 0 15.090 0.858 1.286 0.00 0.00 C+0 HETATM 8 C UNK 0 15.876 1.227 0.060 0.00 0.00 C+0 HETATM 9 O UNK 0 16.872 2.101 0.228 0.00 0.00 O+0 HETATM 10 C UNK 0 18.140 1.779 -0.075 0.00 0.00 C+0 HETATM 11 C UNK 0 18.900 2.628 -1.022 0.00 0.00 C+0 HETATM 12 C UNK 0 20.194 1.925 -1.352 0.00 0.00 C+0 HETATM 13 C UNK 0 20.553 0.765 -0.506 0.00 0.00 C+0 HETATM 14 O UNK 0 20.331 -0.462 -1.168 0.00 0.00 O+0 HETATM 15 C UNK 0 20.006 0.795 0.858 0.00 0.00 C+0 HETATM 16 C UNK 0 21.105 1.055 1.884 0.00 0.00 C+0 HETATM 17 O UNK 0 18.898 1.550 1.111 0.00 0.00 O+0 HETATM 18 C UNK 0 14.845 1.590 -1.022 0.00 0.00 C+0 HETATM 19 C UNK 0 15.358 1.215 -2.394 0.00 0.00 C+0 HETATM 20 O UNK 0 13.730 0.775 -0.780 0.00 0.00 O+0 HETATM 21 C UNK 0 10.022 -0.393 0.370 0.00 0.00 C+0 HETATM 22 C UNK 0 10.587 -0.761 -1.017 0.00 0.00 C+0 HETATM 23 C UNK 0 8.570 -0.582 0.432 0.00 0.00 C+0 HETATM 24 O UNK 0 8.050 -0.439 1.675 0.00 0.00 O+0 HETATM 25 C UNK 0 7.734 -0.296 -0.755 0.00 0.00 C+0 HETATM 26 C UNK 0 7.890 1.147 -1.258 0.00 0.00 C+0 HETATM 27 C UNK 0 6.242 -0.322 -0.446 0.00 0.00 C+0 HETATM 28 O UNK 0 6.078 0.734 0.471 0.00 0.00 O+0 HETATM 29 C UNK 0 5.731 -1.543 0.206 0.00 0.00 C+0 HETATM 30 C UNK 0 5.994 -2.809 -0.598 0.00 0.00 C+0 HETATM 31 C UNK 0 4.212 -1.393 0.382 0.00 0.00 C+0 HETATM 32 C UNK 0 3.509 -1.270 -0.975 0.00 0.00 C+0 HETATM 33 C UNK 0 2.434 -2.307 -0.911 0.00 0.00 C+0 HETATM 34 C UNK 0 2.482 -3.402 -1.644 0.00 0.00 C+0 HETATM 35 C UNK 0 2.823 -3.359 -3.043 0.00 0.00 C+0 HETATM 36 C UNK 0 2.276 -2.508 -3.897 0.00 0.00 C+0 HETATM 37 C UNK 0 0.935 -1.912 -3.663 0.00 0.00 C+0 HETATM 38 O UNK 0 0.575 -1.308 -4.874 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.118 -2.908 -3.255 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.910 -2.401 -2.114 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.802 -3.291 -1.014 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.330 -2.033 -2.352 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.616 -1.679 -3.813 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.356 -3.021 -1.837 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.934 -3.611 -2.977 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.374 -2.282 -1.038 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.386 -3.104 -0.316 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.224 -4.446 -0.707 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.225 -3.045 1.170 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.101 -4.435 1.764 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.215 -2.227 1.919 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.583 -2.795 2.018 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.541 -1.696 2.431 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.518 -2.187 3.276 0.00 0.00 O+0 HETATM 55 C UNK 0 -7.845 -0.574 3.172 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.444 -1.008 4.420 0.00 0.00 O+0 HETATM 57 C UNK 0 -6.658 -0.023 2.433 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.629 0.148 3.360 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.914 1.299 1.749 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.422 1.294 0.300 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.444 1.769 -0.541 0.00 0.00 O+0 HETATM 62 C UNK 0 -8.016 0.835 -1.337 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.714 0.922 -2.704 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.079 -0.282 -3.300 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.777 -0.326 -4.777 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.473 -0.739 -3.043 0.00 0.00 C+0 HETATM 67 O UNK 0 -9.675 -2.073 -3.421 0.00 0.00 O+0 HETATM 68 C UNK 0 -9.947 -0.516 -1.604 0.00 0.00 C+0 HETATM 69 O UNK 0 -11.271 -0.829 -1.456 0.00 0.00 O+0 HETATM 70 C UNK 0 -11.412 -1.930 -0.616 0.00 0.00 C+0 HETATM 71 C UNK 0 -12.227 -1.690 0.611 0.00 0.00 C+0 HETATM 72 C UNK 0 -13.690 -1.490 0.371 0.00 0.00 C+0 HETATM 73 O UNK 0 -14.140 -0.203 0.667 0.00 0.00 O+0 HETATM 74 C UNK 0 -13.987 -1.852 -1.079 0.00 0.00 C+0 HETATM 75 O UNK 0 -15.356 -2.198 -1.135 0.00 0.00 O+0 HETATM 76 C UNK 0 -13.242 -3.123 -1.434 0.00 0.00 C+0 HETATM 77 C UNK 0 -13.629 -3.502 -2.843 0.00 0.00 C+0 HETATM 78 O UNK 0 -11.883 -2.975 -1.370 0.00 0.00 O+0 HETATM 79 C UNK 0 -9.532 0.874 -1.268 0.00 0.00 C+0 HETATM 80 O UNK 0 -9.911 1.391 -0.080 0.00 0.00 O+0 HETATM 81 C UNK 0 -10.520 2.638 -0.130 0.00 0.00 C+0 HETATM 82 O UNK 0 -9.761 3.660 0.395 0.00 0.00 O+0 HETATM 83 C UNK 0 -10.258 4.171 1.565 0.00 0.00 C+0 HETATM 84 C UNK 0 -10.170 3.249 2.758 0.00 0.00 C+0 HETATM 85 C UNK 0 -11.594 4.840 1.408 0.00 0.00 C+0 HETATM 86 O UNK 0 -11.484 6.185 1.048 0.00 0.00 O+0 HETATM 87 C UNK 0 -12.372 4.150 0.308 0.00 0.00 C+0 HETATM 88 O UNK 0 -13.719 4.235 0.633 0.00 0.00 O+0 HETATM 89 C UNK 0 -11.954 2.676 0.222 0.00 0.00 C+0 HETATM 90 O UNK 0 -12.713 2.098 -0.820 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.210 2.129 0.081 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.418 2.958 -1.222 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.927 1.422 -0.117 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.213 0.860 1.041 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.823 1.753 2.156 0.00 0.00 C+0 HETATM 96 O UNK 0 -3.795 2.589 2.633 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.508 2.484 1.930 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.818 2.620 3.293 0.00 0.00 C+0 HETATM 99 O UNK 0 -1.165 3.820 3.890 0.00 0.00 O+0 HETATM 100 C UNK 0 0.675 2.486 3.171 0.00 0.00 C+0 HETATM 101 C UNK 0 1.212 1.282 3.883 0.00 0.00 C+0 HETATM 102 C UNK 0 1.138 0.053 3.408 0.00 0.00 C+0 HETATM 103 C UNK 0 0.889 -0.200 2.003 0.00 0.00 C+0 HETATM 104 C UNK 0 1.557 0.439 1.055 0.00 0.00 C+0 HETATM 105 C UNK 0 2.991 0.671 1.063 0.00 0.00 C+0 HETATM 106 O UNK 0 3.345 1.911 0.953 0.00 0.00 O+0 HETATM 107 O UNK 0 3.974 -0.264 1.171 0.00 0.00 O+0 HETATM 108 O UNK 0 -6.187 -0.918 1.473 0.00 0.00 O+0 HETATM 109 H UNK 0 8.468 1.648 3.186 0.00 0.00 H+0 HETATM 110 H UNK 0 9.133 3.160 2.640 0.00 0.00 H+0 HETATM 111 H UNK 0 8.415 2.173 1.394 0.00 0.00 H+0 HETATM 112 H UNK 0 11.135 2.312 2.206 0.00 0.00 H+0 HETATM 113 H UNK 0 10.692 0.789 2.947 0.00 0.00 H+0 HETATM 114 H UNK 0 10.746 1.691 0.066 0.00 0.00 H+0 HETATM 115 H UNK 0 12.441 2.194 -0.230 0.00 0.00 H+0 HETATM 116 H UNK 0 13.471 1.789 2.303 0.00 0.00 H+0 HETATM 117 H UNK 0 14.209 2.869 1.094 0.00 0.00 H+0 HETATM 118 H UNK 0 15.584 0.964 2.238 0.00 0.00 H+0 HETATM 119 H UNK 0 14.643 -0.164 1.212 0.00 0.00 H+0 HETATM 120 H UNK 0 16.307 0.270 -0.319 0.00 0.00 H+0 HETATM 121 H UNK 0 18.128 0.738 -0.513 0.00 0.00 H+0 HETATM 122 H UNK 0 19.176 3.626 -0.613 0.00 0.00 H+0 HETATM 123 H UNK 0 18.326 2.715 -1.963 0.00 0.00 H+0 HETATM 124 H UNK 0 20.169 1.550 -2.427 0.00 0.00 H+0 HETATM 125 H UNK 0 21.040 2.677 -1.398 0.00 0.00 H+0 HETATM 126 H UNK 0 21.687 0.780 -0.405 0.00 0.00 H+0 HETATM 127 H UNK 0 20.593 -0.351 -2.123 0.00 0.00 H+0 HETATM 128 H UNK 0 19.683 -0.282 1.094 0.00 0.00 H+0 HETATM 129 H UNK 0 21.549 2.045 1.768 0.00 0.00 H+0 HETATM 130 H UNK 0 21.877 0.270 1.861 0.00 0.00 H+0 HETATM 131 H UNK 0 20.570 0.963 2.876 0.00 0.00 H+0 HETATM 132 H UNK 0 14.560 2.639 -0.974 0.00 0.00 H+0 HETATM 133 H UNK 0 15.398 2.161 -2.998 0.00 0.00 H+0 HETATM 134 H UNK 0 14.685 0.534 -2.929 0.00 0.00 H+0 HETATM 135 H UNK 0 16.409 0.858 -2.356 0.00 0.00 H+0 HETATM 136 H UNK 0 10.476 -1.196 1.052 0.00 0.00 H+0 HETATM 137 H UNK 0 9.897 -1.357 -1.613 0.00 0.00 H+0 HETATM 138 H UNK 0 11.523 -1.389 -0.901 0.00 0.00 H+0 HETATM 139 H UNK 0 10.932 0.144 -1.558 0.00 0.00 H+0 HETATM 140 H UNK 0 8.522 -1.796 0.362 0.00 0.00 H+0 HETATM 141 H UNK 0 8.275 -1.151 2.332 0.00 0.00 H+0 HETATM 142 H UNK 0 7.899 -0.950 -1.610 0.00 0.00 H+0 HETATM 143 H UNK 0 7.283 1.850 -0.659 0.00 0.00 H+0 HETATM 144 H UNK 0 7.368 1.136 -2.264 0.00 0.00 H+0 HETATM 145 H UNK 0 8.916 1.433 -1.462 0.00 0.00 H+0 HETATM 146 H UNK 0 5.696 -0.075 -1.349 0.00 0.00 H+0 HETATM 147 H UNK 0 6.055 0.497 1.398 0.00 0.00 H+0 HETATM 148 H UNK 0 6.152 -1.678 1.200 0.00 0.00 H+0 HETATM 149 H UNK 0 6.844 -3.394 -0.190 0.00 0.00 H+0 HETATM 150 H UNK 0 6.082 -2.618 -1.668 0.00 0.00 H+0 HETATM 151 H UNK 0 5.114 -3.467 -0.446 0.00 0.00 H+0 HETATM 152 H UNK 0 3.897 -2.272 0.956 0.00 0.00 H+0 HETATM 153 H UNK 0 3.105 -0.240 -1.023 0.00 0.00 H+0 HETATM 154 H UNK 0 4.174 -1.406 -1.826 0.00 0.00 H+0 HETATM 155 H UNK 0 1.613 -2.119 -0.226 0.00 0.00 H+0 HETATM 156 H UNK 0 2.261 -4.331 -1.142 0.00 0.00 H+0 HETATM 157 H UNK 0 3.554 -4.056 -3.463 0.00 0.00 H+0 HETATM 158 H UNK 0 2.873 -2.271 -4.780 0.00 0.00 H+0 HETATM 159 H UNK 0 0.953 -1.116 -2.905 0.00 0.00 H+0 HETATM 160 H UNK 0 0.773 -1.926 -5.646 0.00 0.00 H+0 HETATM 161 H UNK 0 0.440 -3.826 -2.916 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.709 -3.281 -4.117 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.383 -1.475 -1.724 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.004 -2.742 -0.190 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.530 -1.084 -1.808 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.687 -1.330 -3.910 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.020 -0.811 -4.141 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.549 -2.551 -4.488 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.884 -3.869 -1.303 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.741 -3.156 -3.273 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.883 -1.568 -1.747 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.825 -1.701 -0.240 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.402 -2.770 -0.604 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.398 -4.820 -0.312 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.217 -2.567 1.354 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.815 -5.129 1.313 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.056 -4.790 1.741 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.377 -4.348 2.837 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.819 -2.169 2.985 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.584 -3.559 2.843 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.890 -3.194 1.049 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.025 -1.307 1.519 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.555 -3.163 3.147 0.00 0.00 H+0 HETATM 184 H UNK 0 -8.583 0.249 3.290 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.029 -1.722 4.784 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.851 0.768 4.085 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.001 1.550 1.823 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.406 2.146 2.245 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.235 0.254 -0.018 0.00 0.00 H+0 HETATM 190 H UNK 0 -7.604 -0.175 -1.060 0.00 0.00 H+0 HETATM 191 H UNK 0 -7.399 -1.058 -2.836 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.031 0.423 -5.105 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.338 -1.326 -5.072 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.739 -0.263 -5.350 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.157 -0.130 -3.676 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.437 -2.678 -2.669 0.00 0.00 H+0 HETATM 197 H UNK 0 -9.312 -1.221 -1.001 0.00 0.00 H+0 HETATM 198 H UNK 0 -10.393 -2.271 -0.248 0.00 0.00 H+0 HETATM 199 H UNK 0 -12.110 -2.621 1.243 0.00 0.00 H+0 HETATM 200 H UNK 0 -11.793 -0.893 1.265 0.00 0.00 H+0 HETATM 201 H UNK 0 -14.259 -2.184 1.056 0.00 0.00 H+0 HETATM 202 H UNK 0 -13.715 0.064 1.537 0.00 0.00 H+0 HETATM 203 H UNK 0 -13.721 -1.071 -1.787 0.00 0.00 H+0 HETATM 204 H UNK 0 -15.914 -1.450 -1.474 0.00 0.00 H+0 HETATM 205 H UNK 0 -13.626 -3.965 -0.783 0.00 0.00 H+0 HETATM 206 H UNK 0 -14.722 -3.337 -2.948 0.00 0.00 H+0 HETATM 207 H UNK 0 -13.088 -2.898 -3.601 0.00 0.00 H+0 HETATM 208 H UNK 0 -13.483 -4.602 -2.984 0.00 0.00 H+0 HETATM 209 H UNK 0 -9.826 1.607 -2.069 0.00 0.00 H+0 HETATM 210 H UNK 0 -10.510 2.864 -1.259 0.00 0.00 H+0 HETATM 211 H UNK 0 -9.545 5.036 1.819 0.00 0.00 H+0 HETATM 212 H UNK 0 -10.396 2.196 2.537 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.777 3.694 3.573 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.104 3.235 3.144 0.00 0.00 H+0 HETATM 215 H UNK 0 -12.164 4.701 2.341 0.00 0.00 H+0 HETATM 216 H UNK 0 -12.342 6.612 0.895 0.00 0.00 H+0 HETATM 217 H UNK 0 -12.208 4.633 -0.657 0.00 0.00 H+0 HETATM 218 H UNK 0 -14.310 4.392 -0.152 0.00 0.00 H+0 HETATM 219 H UNK 0 -12.286 2.211 1.136 0.00 0.00 H+0 HETATM 220 H UNK 0 -12.869 2.803 -1.502 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.155 2.920 0.869 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.289 2.229 -2.049 0.00 0.00 H+0 HETATM 223 H UNK 0 -4.576 3.675 -1.305 0.00 0.00 H+0 HETATM 224 H UNK 0 -6.410 3.403 -1.257 0.00 0.00 H+0 HETATM 225 H UNK 0 -4.098 0.589 -0.848 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.227 2.158 -0.611 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.228 0.453 0.619 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.666 -0.067 1.472 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.585 1.055 3.031 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.467 3.410 3.042 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.906 1.904 1.226 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.692 3.500 1.536 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.230 1.816 3.964 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.407 4.359 4.190 0.00 0.00 H+0 HETATM 235 H UNK 0 1.130 3.372 3.666 0.00 0.00 H+0 HETATM 236 H UNK 0 0.939 2.533 2.115 0.00 0.00 H+0 HETATM 237 H UNK 0 1.705 1.381 4.866 0.00 0.00 H+0 HETATM 238 H UNK 0 1.265 -0.813 4.079 0.00 0.00 H+0 HETATM 239 H UNK 0 0.121 -0.948 1.731 0.00 0.00 H+0 HETATM 240 H UNK 0 0.939 0.801 0.201 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 1 3 112 113 CONECT 3 2 4 21 114 CONECT 4 3 5 CONECT 5 4 6 20 115 CONECT 6 5 7 116 117 CONECT 7 6 8 118 119 CONECT 8 7 9 18 120 CONECT 9 8 10 CONECT 10 9 11 17 121 CONECT 11 10 12 122 123 CONECT 12 11 13 124 125 CONECT 13 12 14 15 126 CONECT 14 13 127 CONECT 15 13 16 17 128 CONECT 16 15 129 130 131 CONECT 17 15 10 CONECT 18 8 19 20 132 CONECT 19 18 133 134 135 CONECT 20 18 5 CONECT 21 3 22 23 136 CONECT 22 21 137 138 139 CONECT 23 21 24 25 140 CONECT 24 23 141 CONECT 25 23 26 27 142 CONECT 26 25 143 144 145 CONECT 27 25 28 29 146 CONECT 28 27 147 CONECT 29 27 30 31 148 CONECT 30 29 149 150 151 CONECT 31 29 32 107 152 CONECT 32 31 33 153 154 CONECT 33 32 34 155 CONECT 34 33 35 156 CONECT 35 34 36 157 CONECT 36 35 37 158 CONECT 37 36 38 39 159 CONECT 38 37 160 CONECT 39 37 40 161 162 CONECT 40 39 41 42 163 CONECT 41 40 164 CONECT 42 40 43 44 165 CONECT 43 42 166 167 168 CONECT 44 42 45 46 169 CONECT 45 44 170 CONECT 46 44 47 171 172 CONECT 47 46 48 49 173 CONECT 48 47 174 CONECT 49 47 50 51 175 CONECT 50 49 176 177 178 CONECT 51 49 52 108 179 CONECT 52 51 53 180 181 CONECT 53 52 54 55 182 CONECT 54 53 183 CONECT 55 53 56 57 184 CONECT 56 55 185 CONECT 57 55 58 59 108 CONECT 58 57 186 CONECT 59 57 60 187 188 CONECT 60 59 61 91 189 CONECT 61 60 62 CONECT 62 61 63 79 190 CONECT 63 62 64 CONECT 64 63 65 66 191 CONECT 65 64 192 193 194 CONECT 66 64 67 68 195 CONECT 67 66 196 CONECT 68 66 69 79 197 CONECT 69 68 70 CONECT 70 69 71 78 198 CONECT 71 70 72 199 200 CONECT 72 71 73 74 201 CONECT 73 72 202 CONECT 74 72 75 76 203 CONECT 75 74 204 CONECT 76 74 77 78 205 CONECT 77 76 206 207 208 CONECT 78 76 70 CONECT 79 68 80 62 209 CONECT 80 79 81 CONECT 81 80 82 89 210 CONECT 82 81 83 CONECT 83 82 84 85 211 CONECT 84 83 212 213 214 CONECT 85 83 86 87 215 CONECT 86 85 216 CONECT 87 85 88 89 217 CONECT 88 87 218 CONECT 89 87 90 81 219 CONECT 90 89 220 CONECT 91 60 92 93 221 CONECT 92 91 222 223 224 CONECT 93 91 94 225 226 CONECT 94 93 95 227 228 CONECT 95 94 96 97 229 CONECT 96 95 230 CONECT 97 95 98 231 232 CONECT 98 97 99 100 233 CONECT 99 98 234 CONECT 100 98 101 235 236 CONECT 101 100 102 237 CONECT 102 101 103 238 CONECT 103 102 104 239 CONECT 104 103 105 240 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 31 CONECT 108 57 51 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 2 CONECT 113 2 CONECT 114 3 CONECT 115 5 CONECT 116 6 CONECT 117 6 CONECT 118 7 CONECT 119 7 CONECT 120 8 CONECT 121 10 CONECT 122 11 CONECT 123 11 CONECT 124 12 CONECT 125 12 CONECT 126 13 CONECT 127 14 CONECT 128 15 CONECT 129 16 CONECT 130 16 CONECT 131 16 CONECT 132 18 CONECT 133 19 CONECT 134 19 CONECT 135 19 CONECT 136 21 CONECT 137 22 CONECT 138 22 CONECT 139 22 CONECT 140 23 CONECT 141 24 CONECT 142 25 CONECT 143 26 CONECT 144 26 CONECT 145 26 CONECT 146 27 CONECT 147 28 CONECT 148 29 CONECT 149 30 CONECT 150 30 CONECT 151 30 CONECT 152 31 CONECT 153 32 CONECT 154 32 CONECT 155 33 CONECT 156 34 CONECT 157 35 CONECT 158 36 CONECT 159 37 CONECT 160 38 CONECT 161 39 CONECT 162 39 CONECT 163 40 CONECT 164 41 CONECT 165 42 CONECT 166 43 CONECT 167 43 CONECT 168 43 CONECT 169 44 CONECT 170 45 CONECT 171 46 CONECT 172 46 CONECT 173 47 CONECT 174 48 CONECT 175 49 CONECT 176 50 CONECT 177 50 CONECT 178 50 CONECT 179 51 CONECT 180 52 CONECT 181 52 CONECT 182 53 CONECT 183 54 CONECT 184 55 CONECT 185 56 CONECT 186 58 CONECT 187 59 CONECT 188 59 CONECT 189 60 CONECT 190 62 CONECT 191 64 CONECT 192 65 CONECT 193 65 CONECT 194 65 CONECT 195 66 CONECT 196 67 CONECT 197 68 CONECT 198 70 CONECT 199 71 CONECT 200 71 CONECT 201 72 CONECT 202 73 CONECT 203 74 CONECT 204 75 CONECT 205 76 CONECT 206 77 CONECT 207 77 CONECT 208 77 CONECT 209 79 CONECT 210 81 CONECT 211 83 CONECT 212 84 CONECT 213 84 CONECT 214 84 CONECT 215 85 CONECT 216 86 CONECT 217 87 CONECT 218 88 CONECT 219 89 CONECT 220 90 CONECT 221 91 CONECT 222 92 CONECT 223 92 CONECT 224 92 CONECT 225 93 CONECT 226 93 CONECT 227 94 CONECT 228 94 CONECT 229 95 CONECT 230 96 CONECT 231 97 CONECT 232 97 CONECT 233 98 CONECT 234 99 CONECT 235 100 CONECT 236 100 CONECT 237 101 CONECT 238 102 CONECT 239 103 CONECT 240 104 MASTER 0 0 0 0 0 0 0 0 240 0 492 0 END SMILES for NP0011150 (JBIR-129)[H]O[C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C([H])\C1([H])[H] INCHI for NP0011150 (JBIR-129)InChI=1S/C77H132O31/c1-13-56(103-63-29-27-58(43(9)98-63)104-62-28-26-50(81)42(8)97-62)39(5)65(88)41(7)66(89)40(6)57-22-18-14-16-21-48(79)31-51(82)37(3)52(83)32-53(84)38(4)59-33-55(86)74(95)77(96,108-59)35-60(36(2)24-25-49(80)30-47(78)20-17-15-19-23-61(87)102-57)105-76-73(107-75-71(94)70(93)68(91)45(11)100-75)72(69(92)46(12)101-76)106-64-34-54(85)67(90)44(10)99-64/h14-19,21,23,36-60,62-76,78-86,88-96H,13,20,22,24-35H2,1-12H3/b17-15-,18-14-,21-16-,23-19-/t36-,37-,38+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,59+,60-,62+,63+,64+,65-,66-,67-,68-,69-,70+,71-,72+,73-,74-,75+,76+,77+/m1/s1 3D Structure for NP0011150 (JBIR-129) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H132O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1553.8720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1552.87526 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,4R,7S,9R,11Z,13Z,17S,19Z,21Z,23S,25S,26R,27R,29R,30S,31S,33R,34R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-[(2S,3S,4S,6R,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-1,7,9,23,25,27,29,33,34-nonahydroxy-4,26,30-trimethyl-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,13,19,21-tetraen-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,4R,7S,9R,11Z,13Z,17S,19Z,21Z,23S,25S,26R,27R,29R,30S,31S,33R,34R)-3-{[(2R,3R,4S,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-17-[(2S,3S,4S,6R,7R)-3,5-dihydroxy-7-{[(2R,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-1,7,9,23,25,27,29,33,34-nonahydroxy-4,26,30-trimethyl-16,35-dioxabicyclo[29.3.1]pentatriaconta-11,13,19,21-tetraen-15-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(O[C@H]1CC[C@H](O[C@H]2CC[C@H](O)[C@@H](C)O2)[C@@H](C)O1)C(C)C(O)C(C)C(O)C(C)C1C\C=C/C=C\C(O)CC(O)C(C)C(O)CC(O)C(C)C2CC(O)C(O)C(O)(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)C(C)CCC(O)CC(O)C\C=C/C=C\C(=O)O1)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H132O31/c1-13-56(103-63-29-27-58(43(9)98-63)104-62-28-26-50(81)42(8)97-62)39(5)65(88)41(7)66(89)40(6)57-22-18-14-16-21-48(79)31-51(82)37(3)52(83)32-53(84)38(4)59-33-55(86)74(95)77(96,108-59)35-60(36(2)24-25-49(80)30-47(78)20-17-15-19-23-61(87)102-57)105-76-73(107-75-71(94)70(93)68(91)45(11)100-75)72(69(92)46(12)101-76)106-64-34-54(85)67(90)44(10)99-64/h14-19,21,23,36-60,62-76,78-86,88-96H,13,20,22,24-35H2,1-12H3/b17-15-,18-14-,21-16-,23-19-/t36?,37?,38?,39?,40?,41?,42-,43-,44-,45-,46-,47?,48?,49?,50+,51?,52?,53?,54-,55?,56?,57?,58+,59?,60?,62+,63+,64+,65?,66?,67-,68-,69-,70+,71-,72+,73-,74?,75+,76+,77?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DWQPOHQPNVTGDF-KSVAYSSBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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