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Showing NP-Card for RES-701-2 (NP0023007)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:08:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023007 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | RES-701-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | RES-701-2 is found in Streptomyces sp. and Streptomyces sp. RE-896. It was first documented in 1995 (PMID: 8557559). Based on a literature review very few articles have been published on 3-(7-hydroxy-1H-indol-3-yl)-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy({1,5,8,11,14,17,20,23-octahydroxy-10-[(C-hydroxycarbonimidoyl)methyl]-22-[(1R)-1-hydroxyethyl]-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-26-oxo-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl})methylidene]amino}-3-(1H-indol-3-yl)propylidene)amino]-3-phenylpropylidene}amino)-3-phenylpropylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023007 (RES-701-2)
Mrv1652307042108123D
265277 0 0 0 0 999 V2000
6.9349 -3.0328 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -2.0798 1.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1033 -2.9097 1.8206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2154 -4.0038 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 -4.9395 2.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -4.5522 0.7965 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3826 -6.0493 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8559 -6.3688 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 -6.6950 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -4.5244 1.2658 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -4.7762 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 -5.4870 1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -4.2614 -0.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6986 -4.4213 -0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 -3.9172 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1901 -4.4066 -0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3837 -4.3071 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2332 -4.1837 1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3129 0.9958 3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7401 2.7157 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3744 6.4475 -1.7031 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7702 4.6925 -1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4701 4.9228 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6133 5.2126 1.2509 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 4.8981 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 4.4861 2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 4.9453 1.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1173 4.2077 1.7786 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0019 2.7939 2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 2.8662 3.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 1.7890 1.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 0.4060 1.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2902 -0.2749 2.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5659 -0.0015 3.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 0.6345 4.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 0.4781 5.6302 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -0.2383 6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 -0.7488 7.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3995 -1.5947 7.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 -1.8898 6.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -1.3859 5.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9927 -0.2561 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 -1.4790 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 0.0716 -1.1702 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 -0.5196 -2.3963 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6650 -2.1045 -1.9912 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.1584 -4.5107 -4.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 -3.9766 -5.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8974 -2.9017 -4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7758 -1.5579 -8.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 -2.5230 -7.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -2.8360 -6.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3201 0.6734 -2.7312 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.8191 0.9434 -5.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 1.7300 -6.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 -0.1673 -5.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 1.5094 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 2.5888 -1.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 1.1988 -0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 1.7947 1.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0186 1.5159 2.2065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8166 2.2989 3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.7863 4.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 2.4510 5.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 3.7087 5.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 4.4279 7.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 4.2133 4.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 3.5349 3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4578 -0.8642 0.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7519 -1.4004 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5506 3.1579 -2.6234 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4000 3.1697 -3.8486 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7107 2.6164 -4.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2287 1.5476 -4.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 1.4912 -4.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9507 2.5457 -3.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 3.0115 -3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2226 2.0796 -3.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 4.0782 -2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1371 4.9390 -2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 4.4406 -2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 3.2345 -3.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 4.3988 -2.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 4.2871 -2.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 5.6113 -2.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 3.9772 1.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 2.8431 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 2.5788 -0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 1.7839 1.7526 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.2885 1.6253 1.9966 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7484 1.2793 0.5998 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4678 0.6348 1.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2371 -0.7552 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.9526 -2.1019 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -2.6249 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 -4.1942 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2528 -7.3197 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1101 4.8321 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 6.0540 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023007 (RES-701-2)
RDKit 3D
265277 0 0 0 0 0 0 0 0999 V2000
6.9349 -3.0328 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -2.0798 1.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1101 4.8321 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 6.0540 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 4.9180 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 2.0957 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3811 1.6016 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3785 3.4891 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 4.0628 -4.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 2.5190 -4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 0.8450 -5.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 0.8010 -4.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9071 2.0024 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2842 4.4105 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 5.7722 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 4.9757 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 6.2383 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7592 4.8852 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 1.6121 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 2.9610 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3539 3.4417 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2534 2.1335 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2601 0.7520 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5915 2.1816 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4171 0.6855 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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146263 1 0
147264 1 0
147265 1 0
M END
3D SDF for NP0023007 (RES-701-2)
Mrv1652307042108123D
265277 0 0 0 0 999 V2000
6.9349 -3.0328 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0900 -2.0798 1.3624 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1033 -2.9097 1.8206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2154 -4.0038 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 -4.9395 2.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -4.5522 0.7965 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3826 -6.0493 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8559 -6.3688 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 -6.6950 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -4.5244 1.2658 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4942 -4.7762 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 -5.4870 1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -4.2614 -0.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6986 -4.4213 -0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 -3.9172 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 -3.9891 -1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -3.2168 -0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1901 -4.4066 -0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3837 -4.3071 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6962 -4.1058 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2332 -4.1837 1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 -4.4545 2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -4.5337 1.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 -2.1888 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 -1.1175 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4399 -0.9628 -1.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 0.0241 -0.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2997 -0.4856 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8432 0.3272 1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6609 1.4261 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9830 1.8186 2.9488 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3129 0.9958 3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2901 0.8942 5.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5680 -0.1067 5.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9140 -0.9228 3.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2462 3.8686 0.1921 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4629 4.8366 0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8887 5.2647 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3744 6.4475 -1.7031 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1150 4.6548 -0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 5.2617 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 6.4485 0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 4.9228 0.1672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6133 5.2126 1.2509 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 4.8981 1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 4.4861 2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 4.9453 1.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1173 4.2077 1.7786 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0019 2.7939 2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 2.8662 3.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9220 1.7890 1.5625 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 0.4060 1.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2902 -0.2749 2.7281 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5659 -0.0015 3.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 0.6345 4.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 0.4781 5.6302 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -0.2383 6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 -0.7488 7.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3995 -1.5947 7.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 -1.8898 6.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -1.3859 5.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -0.5416 5.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 -0.2561 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1775 -1.4790 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 0.0716 -1.1702 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3839 -0.5196 -2.3963 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6650 -2.1045 -1.9912 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1077 -2.8382 -3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -3.9400 -3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 -4.5107 -4.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 -3.9766 -5.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8974 -2.9017 -4.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2984 -2.3413 -3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 -1.0858 -3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -1.7137 -4.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -0.9762 -3.3591 N 0 0 2 0 0 0 0 0 0 0 0 0
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0.3141 -2.1798 -5.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -1.1804 -6.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7758 -1.5579 -8.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 -2.5230 -7.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -2.8360 -6.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 -0.7748 -3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3201 0.6734 -2.7312 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9891 1.6081 -3.8160 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8191 0.9434 -5.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 1.7300 -6.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 -0.1673 -5.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 1.5094 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 2.5888 -1.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 1.1988 -0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0780 1.7947 1.0979 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0186 1.5159 2.2065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8166 2.2989 3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 1.7863 4.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 2.4510 5.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 3.7087 5.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 4.4279 7.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 4.2133 4.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 3.5349 3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8839 1.2761 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7709 1.2350 3.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7519 -1.4004 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 -1.8836 2.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4262 1.6484 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 2.5354 -0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 2.1199 -2.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 3.1579 -2.6234 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4000 3.1697 -3.8486 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7107 2.6164 -4.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2287 1.5476 -4.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 1.4912 -4.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9507 2.5457 -3.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 3.0115 -3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2226 2.0796 -3.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 4.0782 -2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1371 4.9390 -2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 4.4406 -2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 3.2345 -3.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 4.3988 -2.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 4.2871 -2.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 5.6113 -2.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 3.9772 1.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 2.8431 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 2.5788 -0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 1.7839 1.7526 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1428 2.5845 2.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2885 1.6253 1.9966 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7484 1.2793 0.5998 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4678 0.6348 1.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2371 -0.7552 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0898 -0.7666 -0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6908 -2.3461 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2797 -3.8851 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2302 -3.3252 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9526 -2.1019 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -2.6249 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 -4.1942 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 -6.4341 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 -7.0292 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -6.9475 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5105 -5.5123 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -7.3197 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 -4.2355 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -5.0548 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -3.4009 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 -5.4026 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 -3.0813 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6770 -5.3389 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5133 -4.2700 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2304 -3.8478 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2158 -4.0605 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3539 -4.5653 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 -2.3421 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3185 -0.3112 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0722 -0.5136 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 -1.5027 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0753 1.9156 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5929 2.6053 3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8301 1.5748 5.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5538 -0.1506 6.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 -1.7486 5.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2991 -1.5739 3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0634 1.2800 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 3.7658 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2206 5.6929 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2965 4.2394 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8619 6.3767 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4515 7.3823 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 4.8666 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 3.8776 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 5.4672 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 5.8800 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 4.8321 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3231 6.0540 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 4.9180 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 2.0957 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 0.2756 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -1.3488 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -0.3042 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 1.1774 3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 0.9021 6.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 -0.5556 8.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -2.0631 8.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -2.5422 6.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 -1.5510 4.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 1.1593 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3496 -0.4256 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -2.2712 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -2.4303 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -4.3441 -3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 -5.3026 -5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8541 -4.3611 -6.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8246 -2.4874 -5.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8177 -1.5284 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.1857 -3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 -2.1449 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -3.1701 -4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 -3.1098 -4.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 -0.6941 -6.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 -0.1455 -8.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 -1.2950 -9.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 -2.9998 -8.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 -3.4907 -6.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 1.2055 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -0.1961 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 2.6091 -3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 1.4695 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 2.3867 -5.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 1.6250 -7.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 0.2136 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 2.8261 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 0.4758 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1055 1.6221 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8088 0.7991 4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 2.0751 6.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 5.3457 6.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6937 5.1938 4.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 3.8947 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 1.6053 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 0.4369 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 -1.3531 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -1.2874 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 -1.9464 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 -2.6936 4.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 -3.7308 5.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 -1.9104 3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 -1.1744 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 1.6016 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3785 3.4891 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 4.0628 -4.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 2.5190 -4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 0.8450 -5.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2352 0.8010 -4.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9071 2.0024 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2842 4.4105 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 5.7722 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0458 4.9757 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 6.2383 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7592 4.8852 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4422 1.6121 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 2.9610 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3539 3.4417 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2534 2.1335 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2601 0.7520 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5915 2.1816 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4171 0.6855 0.0294 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 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
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13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
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17 18 1 0 0 0 0
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19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
17 24 1 0 0 0 0
24 25 1 0 0 0 0
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36 37 2 0 0 0 0
27 38 1 0 0 0 0
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42 43 1 0 0 0 0
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43 45 2 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
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53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
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58 59 1 0 0 0 0
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60 61 2 0 0 0 0
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62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
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67 68 2 0 0 0 0
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72 73 1 0 0 0 0
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74 75 2 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
72 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
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84 85 1 0 0 0 0
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88 89 1 0 0 0 0
89 90 2 0 0 0 0
83 91 1 0 0 0 0
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99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
107109 1 0 0 0 0
109110 2 0 0 0 0
102111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
117118 1 0 0 0 0
118119 2 0 0 0 0
119120 1 0 0 0 0
119121 1 0 0 0 0
121122 2 0 0 0 0
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123124 2 0 0 0 0
123125 1 0 0 0 0
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126127 1 0 0 0 0
127128 1 0 0 0 0
128129 2 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 2 0 0 0 0
132133 1 0 0 0 0
132134 1 0 0 0 0
134135 2 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
126138 1 0 0 0 0
138139 2 0 0 0 0
138140 1 0 0 0 0
54141 1 0 0 0 0
141142 1 0 0 0 0
142143 2 0 0 0 0
142144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
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147148 1 0 0 0 0
148149 1 0 0 0 0
149150 2 0 0 0 0
149 2 1 0 0 0 0
23 19 1 0 0 0 0
37 29 1 0 0 0 0
68 60 1 0 0 0 0
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90 85 1 0 0 0 0
110104 1 0 0 0 0
122116 1 0 0 0 0
137128 1 0 0 0 0
148144 1 0 0 0 0
37 32 1 0 0 0 0
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137131 1 0 0 0 0
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6156 1 6 0 0 0
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10162 1 0 0 0 0
13163 1 0 0 0 0
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30176 1 0 0 0 0
31177 1 0 0 0 0
33178 1 0 0 0 0
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35180 1 0 0 0 0
36181 1 0 0 0 0
38182 1 0 0 0 0
41183 1 1 0 0 0
42184 1 0 0 0 0
42185 1 0 0 0 0
44186 1 0 0 0 0
44187 1 0 0 0 0
46188 1 0 0 0 0
49189 1 0 0 0 0
49190 1 0 0 0 0
50191 1 0 0 0 0
53192 1 0 0 0 0
53193 1 0 0 0 0
54194 1 1 0 0 0
57195 1 0 0 0 0
58196 1 1 0 0 0
59197 1 0 0 0 0
59198 1 0 0 0 0
61199 1 0 0 0 0
62200 1 0 0 0 0
64201 1 0 0 0 0
65202 1 0 0 0 0
66203 1 0 0 0 0
67204 1 0 0 0 0
71205 1 0 0 0 0
72206 1 6 0 0 0
73207 1 0 0 0 0
73208 1 0 0 0 0
75209 1 0 0 0 0
76210 1 0 0 0 0
77211 1 0 0 0 0
78212 1 0 0 0 0
79213 1 0 0 0 0
82214 1 0 0 0 0
83215 1 6 0 0 0
84216 1 0 0 0 0
84217 1 0 0 0 0
86218 1 0 0 0 0
87219 1 0 0 0 0
88220 1 0 0 0 0
89221 1 0 0 0 0
90222 1 0 0 0 0
93223 1 0 0 0 0
94224 1 1 0 0 0
95225 1 0 0 0 0
95226 1 0 0 0 0
97227 1 0 0 0 0
97228 1 0 0 0 0
101229 1 0 0 0 0
102230 1 6 0 0 0
103231 1 0 0 0 0
103232 1 0 0 0 0
105233 1 0 0 0 0
106234 1 0 0 0 0
108235 1 0 0 0 0
109236 1 0 0 0 0
110237 1 0 0 0 0
113238 1 0 0 0 0
114239 1 1 0 0 0
115240 1 0 0 0 0
115241 1 0 0 0 0
117242 1 0 0 0 0
118243 1 0 0 0 0
120244 1 0 0 0 0
121245 1 0 0 0 0
122246 1 0 0 0 0
125247 1 0 0 0 0
126248 1 1 0 0 0
127249 1 0 0 0 0
127250 1 0 0 0 0
129251 1 0 0 0 0
130252 1 0 0 0 0
133253 1 0 0 0 0
134254 1 0 0 0 0
135255 1 0 0 0 0
136256 1 0 0 0 0
140257 1 0 0 0 0
141258 1 0 0 0 0
144259 1 1 0 0 0
145260 1 0 0 0 0
145261 1 0 0 0 0
146262 1 0 0 0 0
146263 1 0 0 0 0
147264 1 0 0 0 0
147265 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023007
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C1=C([H])N([H])C([H])=N1)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C(O[H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C103H115N23O24/c1-53-102(148)126-34-14-24-81(126)100(146)123-79(45-85(133)109-50-86(134)114-77(43-83(104)131)97(143)119-75(40-60-47-108-69-23-12-10-20-66(60)69)96(142)121-76(42-62-49-106-52-112-62)90(136)111-51-87(135)125-88(54(2)127)101(147)113-53)99(145)120-74(39-59-46-107-68-22-11-9-19-65(59)68)95(141)117-70(35-55-15-5-3-6-16-55)91(137)115-71(36-56-17-7-4-8-18-56)93(139)122-78(44-84(105)132)98(144)118-72(37-57-26-30-63(128)31-27-57)92(138)116-73(38-58-28-32-64(129)33-29-58)94(140)124-80(103(149)150)41-61-48-110-89-67(61)21-13-25-82(89)130/h3-13,15-23,25-33,46-49,52-54,70-81,88,107-108,110,127-130H,14,24,34-45,50-51H2,1-2H3,(H2,104,131)(H2,105,132)(H,106,112)(H,109,133)(H,111,136)(H,113,147)(H,114,134)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,135)(H,149,150)/t53-,54+,70-,71+,72-,73+,74+,75-,76-,77-,78+,79-,80-,81-,88+/m0/s1
> <INCHI_KEY>
CXJFFNSFXUKNNN-PAQLRPHSSA-N
> <FORMULA>
C103H115N23O24
> <MOLECULAR_WEIGHT>
2059.19
> <EXACT_MASS>
2057.848531675
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
265
> <JCHEM_AVERAGE_POLARIZABILITY>
203.73729889324102
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2R)-2-{[(3S,10S,13S,16S,22R,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-[(1H-imidazol-4-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(7-hydroxy-1H-indol-3-yl)propanoic acid
> <JCHEM_LOGP>
-4.340431627471389
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.0558582794706
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7608761282068524
> <JCHEM_PKA_STRONGEST_BASIC>
6.533448658829608
> <JCHEM_POLAR_SURFACE_AREA>
737.26
> <JCHEM_REFRACTIVITY>
531.7040000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2R)-2-{[(3S,10S,13S,16S,22R,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(7-hydroxy-1H-indol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023007 (RES-701-2)
RDKit 3D
265277 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0023007 (RES-701-2)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 6.935 -3.033 0.384 0.00 0.00 C+0 HETATM 2 C UNK 0 6.090 -2.080 1.362 0.00 0.00 C+0 HETATM 3 N UNK 0 5.103 -2.910 1.821 0.00 0.00 N+0 HETATM 4 C UNK 0 4.215 -4.004 1.611 0.00 0.00 C+0 HETATM 5 O UNK 0 4.444 -4.939 2.526 0.00 0.00 O+0 HETATM 6 C UNK 0 3.154 -4.552 0.797 0.00 0.00 C+0 HETATM 7 C UNK 0 3.383 -6.049 0.480 0.00 0.00 C+0 HETATM 8 C UNK 0 4.856 -6.369 0.357 0.00 0.00 C+0 HETATM 9 O UNK 0 3.007 -6.695 1.690 0.00 0.00 O+0 HETATM 10 N UNK 0 1.781 -4.524 1.266 0.00 0.00 N+0 HETATM 11 C UNK 0 0.494 -4.776 0.862 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.212 -5.487 1.633 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.315 -4.261 -0.290 0.00 0.00 C+0 HETATM 14 N UNK 0 -1.699 -4.421 -0.359 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.915 -3.917 -0.783 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.283 -3.989 -1.988 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.142 -3.217 -0.144 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.190 -4.407 -0.289 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.384 -4.307 0.481 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.696 -4.106 0.403 0.00 0.00 C+0 HETATM 21 N UNK 0 -8.233 -4.184 1.646 0.00 0.00 N+0 HETATM 22 C UNK 0 -7.259 -4.455 2.553 0.00 0.00 C+0 HETATM 23 N UNK 0 -6.153 -4.534 1.872 0.00 0.00 N+0 HETATM 24 N UNK 0 -4.749 -2.189 -0.955 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.657 -1.117 -0.950 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.440 -0.963 -1.960 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.975 0.024 -0.007 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.300 -0.486 0.590 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.843 0.327 1.697 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.661 1.426 1.667 0.00 0.00 C+0 HETATM 31 N UNK 0 -8.983 1.819 2.949 0.00 0.00 N+0 HETATM 32 C UNK 0 -8.313 0.996 3.811 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.290 0.894 5.183 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.568 -0.107 5.819 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.862 -1.026 5.063 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.914 -0.923 3.674 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.633 0.080 3.057 0.00 0.00 C+0 HETATM 38 N UNK 0 -6.138 1.350 -0.472 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.740 2.716 -0.572 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.801 3.162 -1.759 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.246 3.869 0.192 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.463 4.837 0.211 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.889 5.265 -1.106 0.00 0.00 C+0 HETATM 44 N UNK 0 -6.374 6.447 -1.703 0.00 0.00 N+0 HETATM 45 O UNK 0 -7.770 4.692 -1.743 0.00 0.00 O+0 HETATM 46 N UNK 0 -4.115 4.655 -0.268 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.895 5.262 0.098 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.973 6.449 0.536 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.470 4.923 0.167 0.00 0.00 C+0 HETATM 50 N UNK 0 -0.613 5.213 1.251 0.00 0.00 N+0 HETATM 51 C UNK 0 0.667 4.898 1.700 0.00 0.00 C+0 HETATM 52 O UNK 0 0.708 4.486 2.937 0.00 0.00 O+0 HETATM 53 C UNK 0 2.060 4.945 1.155 0.00 0.00 C+0 HETATM 54 C UNK 0 3.117 4.208 1.779 0.00 0.00 C+0 HETATM 55 C UNK 0 3.002 2.794 2.397 0.00 0.00 C+0 HETATM 56 O UNK 0 2.999 2.866 3.557 0.00 0.00 O+0 HETATM 57 N UNK 0 2.922 1.789 1.563 0.00 0.00 N+0 HETATM 58 C UNK 0 2.763 0.406 1.440 0.00 0.00 C+0 HETATM 59 C UNK 0 3.290 -0.275 2.728 0.00 0.00 C+0 HETATM 60 C UNK 0 2.566 -0.002 3.934 0.00 0.00 C+0 HETATM 61 C UNK 0 1.418 0.635 4.343 0.00 0.00 C+0 HETATM 62 N UNK 0 1.159 0.478 5.630 0.00 0.00 N+0 HETATM 63 C UNK 0 2.159 -0.238 6.144 0.00 0.00 C+0 HETATM 64 C UNK 0 2.315 -0.749 7.402 0.00 0.00 C+0 HETATM 65 C UNK 0 3.400 -1.595 7.755 0.00 0.00 C+0 HETATM 66 C UNK 0 4.291 -1.890 6.727 0.00 0.00 C+0 HETATM 67 C UNK 0 4.116 -1.386 5.486 0.00 0.00 C+0 HETATM 68 C UNK 0 3.059 -0.542 5.147 0.00 0.00 C+0 HETATM 69 C UNK 0 2.993 -0.256 0.219 0.00 0.00 C+0 HETATM 70 O UNK 0 3.178 -1.479 0.205 0.00 0.00 O+0 HETATM 71 N UNK 0 3.152 0.072 -1.170 0.00 0.00 N+0 HETATM 72 C UNK 0 3.384 -0.520 -2.396 0.00 0.00 C+0 HETATM 73 C UNK 0 3.665 -2.104 -1.991 0.00 0.00 C+0 HETATM 74 C UNK 0 4.108 -2.838 -3.176 0.00 0.00 C+0 HETATM 75 C UNK 0 3.559 -3.940 -3.838 0.00 0.00 C+0 HETATM 76 C UNK 0 4.158 -4.511 -4.975 0.00 0.00 C+0 HETATM 77 C UNK 0 5.347 -3.977 -5.470 0.00 0.00 C+0 HETATM 78 C UNK 0 5.897 -2.902 -4.868 0.00 0.00 C+0 HETATM 79 C UNK 0 5.298 -2.341 -3.750 0.00 0.00 C+0 HETATM 80 C UNK 0 2.398 -1.086 -3.370 0.00 0.00 C+0 HETATM 81 O UNK 0 2.832 -1.714 -4.270 0.00 0.00 O+0 HETATM 82 N UNK 0 1.082 -0.976 -3.359 0.00 0.00 N+0 HETATM 83 C UNK 0 -0.207 -1.233 -3.788 0.00 0.00 C+0 HETATM 84 C UNK 0 -0.190 -2.539 -4.675 0.00 0.00 C+0 HETATM 85 C UNK 0 0.314 -2.180 -5.921 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.407 -1.180 -6.589 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.249 -0.785 -7.887 0.00 0.00 C+0 HETATM 88 C UNK 0 0.776 -1.558 -8.573 0.00 0.00 C+0 HETATM 89 C UNK 0 1.523 -2.523 -7.971 0.00 0.00 C+0 HETATM 90 C UNK 0 1.296 -2.836 -6.640 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.408 -0.775 -3.428 0.00 0.00 C+0 HETATM 92 O UNK 0 -2.277 -1.668 -2.925 0.00 0.00 O+0 HETATM 93 N UNK 0 -2.008 0.509 -3.409 0.00 0.00 N+0 HETATM 94 C UNK 0 -3.320 0.673 -2.731 0.00 0.00 C+0 HETATM 95 C UNK 0 -3.989 1.608 -3.816 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.819 0.943 -5.129 0.00 0.00 C+0 HETATM 97 N UNK 0 -3.206 1.730 -6.214 0.00 0.00 N+0 HETATM 98 O UNK 0 -4.247 -0.167 -5.441 0.00 0.00 O+0 HETATM 99 C UNK 0 -3.044 1.509 -1.523 0.00 0.00 C+0 HETATM 100 O UNK 0 -2.599 2.589 -1.989 0.00 0.00 O+0 HETATM 101 N UNK 0 -3.193 1.199 -0.130 0.00 0.00 N+0 HETATM 102 C UNK 0 -3.078 1.795 1.098 0.00 0.00 C+0 HETATM 103 C UNK 0 -4.019 1.516 2.207 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.817 2.299 3.435 0.00 0.00 C+0 HETATM 105 C UNK 0 -4.353 1.786 4.579 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.379 2.451 5.795 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.784 3.709 5.808 0.00 0.00 C+0 HETATM 108 O UNK 0 -3.807 4.428 7.036 0.00 0.00 O+0 HETATM 109 C UNK 0 -3.209 4.213 4.682 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.223 3.535 3.505 0.00 0.00 C+0 HETATM 111 C UNK 0 -1.884 1.276 1.864 0.00 0.00 C+0 HETATM 112 O UNK 0 -1.771 1.235 3.050 0.00 0.00 O+0 HETATM 113 N UNK 0 -1.107 0.894 0.734 0.00 0.00 N+0 HETATM 114 C UNK 0 -0.215 0.525 -0.126 0.00 0.00 C+0 HETATM 115 C UNK 0 -0.458 -0.864 0.050 0.00 0.00 C+0 HETATM 116 C UNK 0 -0.752 -1.400 1.392 0.00 0.00 C+0 HETATM 117 C UNK 0 0.179 -1.884 2.268 0.00 0.00 C+0 HETATM 118 C UNK 0 -0.007 -2.369 3.549 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.290 -2.373 4.087 0.00 0.00 C+0 HETATM 120 O UNK 0 -1.607 -2.840 5.314 0.00 0.00 O+0 HETATM 121 C UNK 0 -2.255 -1.892 3.252 0.00 0.00 C+0 HETATM 122 C UNK 0 -1.977 -1.448 1.991 0.00 0.00 C+0 HETATM 123 C UNK 0 0.426 1.648 -0.798 0.00 0.00 C+0 HETATM 124 O UNK 0 0.875 2.535 -0.065 0.00 0.00 O+0 HETATM 125 N UNK 0 0.881 2.120 -2.014 0.00 0.00 N+0 HETATM 126 C UNK 0 1.551 3.158 -2.623 0.00 0.00 C+0 HETATM 127 C UNK 0 2.400 3.170 -3.849 0.00 0.00 C+0 HETATM 128 C UNK 0 3.711 2.616 -4.046 0.00 0.00 C+0 HETATM 129 C UNK 0 4.229 1.548 -4.710 0.00 0.00 C+0 HETATM 130 N UNK 0 5.567 1.491 -4.496 0.00 0.00 N+0 HETATM 131 C UNK 0 5.951 2.546 -3.708 0.00 0.00 C+0 HETATM 132 C UNK 0 7.147 3.011 -3.234 0.00 0.00 C+0 HETATM 133 O UNK 0 8.223 2.080 -3.563 0.00 0.00 O+0 HETATM 134 C UNK 0 7.325 4.078 -2.563 0.00 0.00 C+0 HETATM 135 C UNK 0 6.137 4.939 -2.249 0.00 0.00 C+0 HETATM 136 C UNK 0 4.926 4.441 -2.710 0.00 0.00 C+0 HETATM 137 C UNK 0 4.800 3.235 -3.436 0.00 0.00 C+0 HETATM 138 C UNK 0 0.763 4.399 -2.676 0.00 0.00 C+0 HETATM 139 O UNK 0 -0.382 4.287 -2.954 0.00 0.00 O+0 HETATM 140 O UNK 0 1.361 5.611 -2.459 0.00 0.00 O+0 HETATM 141 N UNK 0 4.437 3.977 1.118 0.00 0.00 N+0 HETATM 142 C UNK 0 5.212 2.843 0.945 0.00 0.00 C+0 HETATM 143 O UNK 0 5.498 2.579 -0.293 0.00 0.00 O+0 HETATM 144 C UNK 0 5.893 1.784 1.753 0.00 0.00 C+0 HETATM 145 C UNK 0 7.143 2.584 2.275 0.00 0.00 C+0 HETATM 146 C UNK 0 8.289 1.625 1.997 0.00 0.00 C+0 HETATM 147 C UNK 0 7.748 1.279 0.600 0.00 0.00 C+0 HETATM 148 N UNK 0 6.468 0.635 1.098 0.00 0.00 N+0 HETATM 149 C UNK 0 6.237 -0.755 0.823 0.00 0.00 C+0 HETATM 150 O UNK 0 6.090 -0.767 -0.479 0.00 0.00 O+0 HETATM 151 H UNK 0 7.691 -2.346 -0.026 0.00 0.00 H+0 HETATM 152 H UNK 0 7.280 -3.885 0.948 0.00 0.00 H+0 HETATM 153 H UNK 0 6.230 -3.325 -0.395 0.00 0.00 H+0 HETATM 154 H UNK 0 6.953 -2.102 2.179 0.00 0.00 H+0 HETATM 155 H UNK 0 4.869 -2.625 2.855 0.00 0.00 H+0 HETATM 156 H UNK 0 3.100 -4.194 -0.243 0.00 0.00 H+0 HETATM 157 H UNK 0 2.752 -6.434 -0.302 0.00 0.00 H+0 HETATM 158 H UNK 0 5.005 -7.029 -0.516 0.00 0.00 H+0 HETATM 159 H UNK 0 5.245 -6.947 1.255 0.00 0.00 H+0 HETATM 160 H UNK 0 5.511 -5.512 0.268 0.00 0.00 H+0 HETATM 161 H UNK 0 2.253 -7.320 1.513 0.00 0.00 H+0 HETATM 162 H UNK 0 1.853 -4.236 2.306 0.00 0.00 H+0 HETATM 163 H UNK 0 0.196 -5.055 -1.052 0.00 0.00 H+0 HETATM 164 H UNK 0 0.158 -3.401 -0.660 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.828 -5.403 0.165 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.144 -3.081 0.881 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.677 -5.339 -0.269 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.513 -4.270 -1.412 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.230 -3.848 -0.498 0.00 0.00 H+0 HETATM 170 H UNK 0 -9.216 -4.061 1.969 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.354 -4.565 3.644 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.358 -2.342 -1.937 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.319 -0.311 0.729 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.072 -0.514 -0.210 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.155 -1.503 1.014 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.075 1.916 0.796 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.593 2.605 3.221 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.830 1.575 5.822 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.554 -0.151 6.889 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.237 -1.749 5.538 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.299 -1.574 3.098 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.063 1.280 -1.052 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.244 3.766 1.277 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.221 5.693 0.874 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.297 4.239 0.731 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.862 6.377 -2.607 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.452 7.382 -1.265 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.408 4.867 -1.313 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.338 3.878 -0.083 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.896 5.467 -0.690 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.117 5.880 1.904 0.00 0.00 H+0 HETATM 192 H UNK 0 2.110 4.832 0.048 0.00 0.00 H+0 HETATM 193 H UNK 0 2.323 6.054 1.238 0.00 0.00 H+0 HETATM 194 H UNK 0 3.518 4.918 2.626 0.00 0.00 H+0 HETATM 195 H UNK 0 3.059 2.096 0.479 0.00 0.00 H+0 HETATM 196 H UNK 0 1.689 0.276 1.794 0.00 0.00 H+0 HETATM 197 H UNK 0 3.014 -1.349 2.607 0.00 0.00 H+0 HETATM 198 H UNK 0 4.337 -0.304 2.871 0.00 0.00 H+0 HETATM 199 H UNK 0 0.838 1.177 3.631 0.00 0.00 H+0 HETATM 200 H UNK 0 0.314 0.902 6.116 0.00 0.00 H+0 HETATM 201 H UNK 0 1.611 -0.556 8.177 0.00 0.00 H+0 HETATM 202 H UNK 0 3.487 -2.063 8.695 0.00 0.00 H+0 HETATM 203 H UNK 0 5.151 -2.542 6.878 0.00 0.00 H+0 HETATM 204 H UNK 0 4.873 -1.551 4.737 0.00 0.00 H+0 HETATM 205 H UNK 0 3.176 1.159 -1.253 0.00 0.00 H+0 HETATM 206 H UNK 0 4.350 -0.426 -2.727 0.00 0.00 H+0 HETATM 207 H UNK 0 4.353 -2.271 -1.241 0.00 0.00 H+0 HETATM 208 H UNK 0 2.596 -2.430 -1.829 0.00 0.00 H+0 HETATM 209 H UNK 0 2.601 -4.344 -3.514 0.00 0.00 H+0 HETATM 210 H UNK 0 3.709 -5.303 -5.492 0.00 0.00 H+0 HETATM 211 H UNK 0 5.854 -4.361 -6.356 0.00 0.00 H+0 HETATM 212 H UNK 0 6.825 -2.487 -5.255 0.00 0.00 H+0 HETATM 213 H UNK 0 5.818 -1.528 -3.296 0.00 0.00 H+0 HETATM 214 H UNK 0 0.884 0.186 -3.186 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.217 -2.145 -2.690 0.00 0.00 H+0 HETATM 216 H UNK 0 0.661 -3.170 -4.148 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.084 -3.110 -4.552 0.00 0.00 H+0 HETATM 218 H UNK 0 -1.226 -0.694 -6.028 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.825 -0.146 -8.422 0.00 0.00 H+0 HETATM 220 H UNK 0 0.920 -1.295 -9.627 0.00 0.00 H+0 HETATM 221 H UNK 0 2.357 -3.000 -8.475 0.00 0.00 H+0 HETATM 222 H UNK 0 1.966 -3.491 -6.153 0.00 0.00 H+0 HETATM 223 H UNK 0 -1.454 1.206 -3.870 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.758 -0.196 -2.743 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.660 2.609 -3.745 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.129 1.470 -3.616 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.417 2.387 -5.965 0.00 0.00 H+0 HETATM 228 H UNK 0 -3.422 1.625 -7.216 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.358 0.214 -0.091 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.904 2.826 1.169 0.00 0.00 H+0 HETATM 231 H UNK 0 -3.907 0.476 2.498 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.106 1.622 2.071 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.809 0.799 4.597 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.846 2.075 6.632 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.368 5.346 6.998 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.694 5.194 4.729 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.721 3.895 2.676 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.057 1.605 1.495 0.00 0.00 H+0 HETATM 239 H UNK 0 -0.620 0.437 -1.252 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.237 -1.353 -0.546 0.00 0.00 H+0 HETATM 241 H UNK 0 0.383 -1.287 -0.416 0.00 0.00 H+0 HETATM 242 H UNK 0 1.171 -1.946 1.941 0.00 0.00 H+0 HETATM 243 H UNK 0 0.809 -2.694 4.207 0.00 0.00 H+0 HETATM 244 H UNK 0 -1.887 -3.731 5.628 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.296 -1.910 3.633 0.00 0.00 H+0 HETATM 246 H UNK 0 -2.832 -1.174 1.415 0.00 0.00 H+0 HETATM 247 H UNK 0 0.381 1.602 -2.884 0.00 0.00 H+0 HETATM 248 H UNK 0 2.378 3.489 -1.758 0.00 0.00 H+0 HETATM 249 H UNK 0 2.285 4.063 -4.384 0.00 0.00 H+0 HETATM 250 H UNK 0 1.725 2.519 -4.638 0.00 0.00 H+0 HETATM 251 H UNK 0 3.729 0.845 -5.378 0.00 0.00 H+0 HETATM 252 H UNK 0 6.235 0.801 -4.902 0.00 0.00 H+0 HETATM 253 H UNK 0 8.907 2.002 -2.732 0.00 0.00 H+0 HETATM 254 H UNK 0 8.284 4.410 -2.248 0.00 0.00 H+0 HETATM 255 H UNK 0 6.282 5.772 -1.699 0.00 0.00 H+0 HETATM 256 H UNK 0 4.046 4.976 -2.453 0.00 0.00 H+0 HETATM 257 H UNK 0 1.266 6.238 -1.699 0.00 0.00 H+0 HETATM 258 H UNK 0 4.759 4.885 0.706 0.00 0.00 H+0 HETATM 259 H UNK 0 5.442 1.612 2.715 0.00 0.00 H+0 HETATM 260 H UNK 0 7.062 2.961 3.271 0.00 0.00 H+0 HETATM 261 H UNK 0 7.354 3.442 1.594 0.00 0.00 H+0 HETATM 262 H UNK 0 9.253 2.134 1.923 0.00 0.00 H+0 HETATM 263 H UNK 0 8.260 0.752 2.674 0.00 0.00 H+0 HETATM 264 H UNK 0 7.591 2.182 0.084 0.00 0.00 H+0 HETATM 265 H UNK 0 8.417 0.686 0.029 0.00 0.00 H+0 CONECT 1 2 151 152 153 CONECT 2 1 3 149 154 CONECT 3 2 4 155 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 156 CONECT 7 6 8 9 157 CONECT 8 7 158 159 160 CONECT 9 7 161 CONECT 10 6 11 162 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 163 164 CONECT 14 13 15 165 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 24 166 CONECT 18 17 19 167 168 CONECT 19 18 20 23 CONECT 20 19 21 169 CONECT 21 20 22 170 CONECT 22 21 23 171 CONECT 23 22 19 CONECT 24 17 25 172 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 38 173 CONECT 28 27 29 174 175 CONECT 29 28 30 37 CONECT 30 29 31 176 CONECT 31 30 32 177 CONECT 32 31 33 37 CONECT 33 32 34 178 CONECT 34 33 35 179 CONECT 35 34 36 180 CONECT 36 35 37 181 CONECT 37 36 29 32 CONECT 38 27 39 182 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 46 183 CONECT 42 41 43 184 185 CONECT 43 42 44 45 CONECT 44 43 186 187 CONECT 45 43 CONECT 46 41 47 188 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 189 190 CONECT 50 49 51 191 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 192 193 CONECT 54 53 55 141 194 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 195 CONECT 58 57 59 69 196 CONECT 59 58 60 197 198 CONECT 60 59 61 68 CONECT 61 60 62 199 CONECT 62 61 63 200 CONECT 63 62 64 68 CONECT 64 63 65 201 CONECT 65 64 66 202 CONECT 66 65 67 203 CONECT 67 66 68 204 CONECT 68 67 60 63 CONECT 69 58 70 71 CONECT 70 69 CONECT 71 69 72 205 CONECT 72 71 73 80 206 CONECT 73 72 74 207 208 CONECT 74 73 75 79 CONECT 75 74 76 209 CONECT 76 75 77 210 CONECT 77 76 78 211 CONECT 78 77 79 212 CONECT 79 78 74 213 CONECT 80 72 81 82 CONECT 81 80 CONECT 82 80 83 214 CONECT 83 82 84 91 215 CONECT 84 83 85 216 217 CONECT 85 84 86 90 CONECT 86 85 87 218 CONECT 87 86 88 219 CONECT 88 87 89 220 CONECT 89 88 90 221 CONECT 90 89 85 222 CONECT 91 83 92 93 CONECT 92 91 CONECT 93 91 94 223 CONECT 94 93 95 99 224 CONECT 95 94 96 225 226 CONECT 96 95 97 98 CONECT 97 96 227 228 CONECT 98 96 CONECT 99 94 100 101 CONECT 100 99 CONECT 101 99 102 229 CONECT 102 101 103 111 230 CONECT 103 102 104 231 232 CONECT 104 103 105 110 CONECT 105 104 106 233 CONECT 106 105 107 234 CONECT 107 106 108 109 CONECT 108 107 235 CONECT 109 107 110 236 CONECT 110 109 104 237 CONECT 111 102 112 113 CONECT 112 111 CONECT 113 111 114 238 CONECT 114 113 115 123 239 CONECT 115 114 116 240 241 CONECT 116 115 117 122 CONECT 117 116 118 242 CONECT 118 117 119 243 CONECT 119 118 120 121 CONECT 120 119 244 CONECT 121 119 122 245 CONECT 122 121 116 246 CONECT 123 114 124 125 CONECT 124 123 CONECT 125 123 126 247 CONECT 126 125 127 138 248 CONECT 127 126 128 249 250 CONECT 128 127 129 137 CONECT 129 128 130 251 CONECT 130 129 131 252 CONECT 131 130 132 137 CONECT 132 131 133 134 CONECT 133 132 253 CONECT 134 132 135 254 CONECT 135 134 136 255 CONECT 136 135 137 256 CONECT 137 136 128 131 CONECT 138 126 139 140 CONECT 139 138 CONECT 140 138 257 CONECT 141 54 142 258 CONECT 142 141 143 144 CONECT 143 142 CONECT 144 142 145 148 259 CONECT 145 144 146 260 261 CONECT 146 145 147 262 263 CONECT 147 146 148 264 265 CONECT 148 147 149 144 CONECT 149 148 150 2 CONECT 150 149 CONECT 151 1 CONECT 152 1 CONECT 153 1 CONECT 154 2 CONECT 155 3 CONECT 156 6 CONECT 157 7 CONECT 158 8 CONECT 159 8 CONECT 160 8 CONECT 161 9 CONECT 162 10 CONECT 163 13 CONECT 164 13 CONECT 165 14 CONECT 166 17 CONECT 167 18 CONECT 168 18 CONECT 169 20 CONECT 170 21 CONECT 171 22 CONECT 172 24 CONECT 173 27 CONECT 174 28 CONECT 175 28 CONECT 176 30 CONECT 177 31 CONECT 178 33 CONECT 179 34 CONECT 180 35 CONECT 181 36 CONECT 182 38 CONECT 183 41 CONECT 184 42 CONECT 185 42 CONECT 186 44 CONECT 187 44 CONECT 188 46 CONECT 189 49 CONECT 190 49 CONECT 191 50 CONECT 192 53 CONECT 193 53 CONECT 194 54 CONECT 195 57 CONECT 196 58 CONECT 197 59 CONECT 198 59 CONECT 199 61 CONECT 200 62 CONECT 201 64 CONECT 202 65 CONECT 203 66 CONECT 204 67 CONECT 205 71 CONECT 206 72 CONECT 207 73 CONECT 208 73 CONECT 209 75 CONECT 210 76 CONECT 211 77 CONECT 212 78 CONECT 213 79 CONECT 214 82 CONECT 215 83 CONECT 216 84 CONECT 217 84 CONECT 218 86 CONECT 219 87 CONECT 220 88 CONECT 221 89 CONECT 222 90 CONECT 223 93 CONECT 224 94 CONECT 225 95 CONECT 226 95 CONECT 227 97 CONECT 228 97 CONECT 229 101 CONECT 230 102 CONECT 231 103 CONECT 232 103 CONECT 233 105 CONECT 234 106 CONECT 235 108 CONECT 236 109 CONECT 237 110 CONECT 238 113 CONECT 239 114 CONECT 240 115 CONECT 241 115 CONECT 242 117 CONECT 243 118 CONECT 244 120 CONECT 245 121 CONECT 246 122 CONECT 247 125 CONECT 248 126 CONECT 249 127 CONECT 250 127 CONECT 251 129 CONECT 252 130 CONECT 253 133 CONECT 254 134 CONECT 255 135 CONECT 256 136 CONECT 257 140 CONECT 258 141 CONECT 259 144 CONECT 260 145 CONECT 261 145 CONECT 262 146 CONECT 263 146 CONECT 264 147 CONECT 265 147 MASTER 0 0 0 0 0 0 0 0 265 0 554 0 END SMILES for NP0023007 (RES-701-2)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C1=C([H])N([H])C([H])=N1)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C(O[H])C([H])=C([H])C([H])=C12 INCHI for NP0023007 (RES-701-2)InChI=1S/C103H115N23O24/c1-53-102(148)126-34-14-24-81(126)100(146)123-79(45-85(133)109-50-86(134)114-77(43-83(104)131)97(143)119-75(40-60-47-108-69-23-12-10-20-66(60)69)96(142)121-76(42-62-49-106-52-112-62)90(136)111-51-87(135)125-88(54(2)127)101(147)113-53)99(145)120-74(39-59-46-107-68-22-11-9-19-65(59)68)95(141)117-70(35-55-15-5-3-6-16-55)91(137)115-71(36-56-17-7-4-8-18-56)93(139)122-78(44-84(105)132)98(144)118-72(37-57-26-30-63(128)31-27-57)92(138)116-73(38-58-28-32-64(129)33-29-58)94(140)124-80(103(149)150)41-61-48-110-89-67(61)21-13-25-82(89)130/h3-13,15-23,25-33,46-49,52-54,70-81,88,107-108,110,127-130H,14,24,34-45,50-51H2,1-2H3,(H2,104,131)(H2,105,132)(H,106,112)(H,109,133)(H,111,136)(H,113,147)(H,114,134)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,135)(H,149,150)/t53-,54+,70-,71+,72-,73+,74+,75-,76-,77-,78+,79-,80-,81-,88+/m0/s1 3D Structure for NP0023007 (RES-701-2) | 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| Synonyms |
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| Chemical Formula | C103H115N23O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2059.1900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2057.84853 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-{2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2R)-2-{[(3S,10S,13S,16S,22R,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-[(1H-imidazol-4-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(7-hydroxy-1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-{2-[(2S)-2-[(2R)-2-{2-[(2S)-2-[(2R)-2-{[(3S,10S,13S,16S,22R,30aS)-10-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-16-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido}-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido}-3-(7-hydroxy-1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](O)C1NC(=O)CNC(=O)C(CC2=CNC=N2)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)CC(NC(=O)C2CCCN2C(=O)C(C)NC1=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=C1C=CC=C2O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C103H115N23O24/c1-53-102(148)126-34-14-24-81(126)100(146)123-79(45-85(133)109-50-86(134)114-77(43-83(104)131)97(143)119-75(40-60-47-108-69-23-12-10-20-66(60)69)96(142)121-76(42-62-49-106-52-112-62)90(136)111-51-87(135)125-88(54(2)127)101(147)113-53)99(145)120-74(39-59-46-107-68-22-11-9-19-65(59)68)95(141)117-70(35-55-15-5-3-6-16-55)91(137)115-71(36-56-17-7-4-8-18-56)93(139)122-78(44-84(105)132)98(144)118-72(37-57-26-30-63(128)31-27-57)92(138)116-73(38-58-28-32-64(129)33-29-58)94(140)124-80(103(149)150)41-61-48-110-89-67(61)21-13-25-82(89)130/h3-13,15-23,25-33,46-49,52-54,70-81,88,107-108,110,127-130H,14,24,34-45,50-51H2,1-2H3,(H2,104,131)(H2,105,132)(H,106,112)(H,109,133)(H,111,136)(H,113,147)(H,114,134)(H,115,137)(H,116,138)(H,117,141)(H,118,144)(H,119,143)(H,120,145)(H,121,142)(H,122,139)(H,123,146)(H,124,140)(H,125,135)(H,149,150)/t53?,54-,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,88?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CXJFFNSFXUKNNN-PAQLRPHSSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004641 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445087 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584388 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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