Showing NP-Card for Neoatroviridin D (NP0004288)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:47:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:18:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004288 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1386 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neoatroviridin D | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neoatroviridin D is found in Trichoderma atroviride. Neoatroviridin D was first documented in 2023 (PMID: 38035942). Based on a literature review very few articles have been published on 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}propylidene)amino]-4-methylpentylidene}amino)-2-methylbutylidene]amino}-N-(1-{[1-({1-[({[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylpropyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004288 (Neoatroviridin D)
Mrv1652307012117513D
270270 0 0 0 0 999 V2000
4.2914 -1.7205 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0004288 (Neoatroviridin D)
RDKit 3D
270270 0 0 0 0 0 0 0 0999 V2000
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-7.4167 4.9161 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8686 4.5658 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5628 4.1951 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2203 10.0594 -3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8731 9.9505 -4.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 10.8415 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 9.1575 -3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 9.2718 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 11.2600 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 9.9006 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 10.9563 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 7.5564 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 8.0054 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 7.6404 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 9.2407 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 12.0720 -3.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 12.6427 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8640 -4.8873 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3594 -3.7906 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7160 -12.3513 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 -9.1562 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -6.0878 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 -6.6626 4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 -5.9234 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -8.4567 3.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -9.8574 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 -9.1105 4.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 -9.0107 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 -9.0361 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 -8.7887 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -7.3722 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0137 -10.3745 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2469 -9.4524 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3716 -9.5129 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3821 -7.4365 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7605 -5.6523 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0298 -7.3396 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5843 -7.1133 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3885 -5.2262 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9044 -6.6357 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8570 -3.7355 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1383 -3.2673 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7893 -3.3214 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 -2.0230 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0764 -1.1715 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5568 0.0590 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6788 -0.0253 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 -0.4429 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 -2.0975 -3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3434 -0.6849 -3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6053 -2.8425 -5.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5612 -3.5052 -3.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0878 -2.6948 -4.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2059 -1.4680 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2501 -0.0487 -5.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 -0.1520 -4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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3 5 1 0
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9 10 1 0
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12 10 1 6
12 13 1 0
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33 39 1 0
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42 40 1 1
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3 73 1 6
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109110 1 0
110111 1 0
111112 1 0
112113 1 0
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109115 1 0
115116 2 0
115117 1 0
117118 1 0
118119 1 0
119120 1 0
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121122 1 0
122123 1 0
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85 81 1 0
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30163 1 0
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122264 1 1
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123266 1 0
123267 1 0
124268 1 0
124269 1 0
124270 1 0
M END
3D SDF for NP0004288 (Neoatroviridin D)
Mrv1652307012117513D
270270 0 0 0 0 999 V2000
4.2914 -1.7205 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 -2.2921 -1.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9794 -2.5491 -0.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5135 -3.5434 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 -1.3579 0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7051 -1.4452 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -2.5689 1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 -0.4088 2.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7910 -0.8168 3.1717 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 -0.8108 2.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3807 -0.3847 1.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 -1.2562 3.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9592 -2.4265 2.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 -1.7541 4.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1873 -0.1349 3.6966 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 1.0286 4.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5105 1.0395 4.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 2.3079 4.5156 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9986 2.4638 5.8538 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0179 1.4997 6.3495 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3978 1.9359 7.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 0.0846 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4137 3.3755 4.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 3.5169 3.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 2.7531 2.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 4.4867 2.7889 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6423 4.4028 3.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2809 5.8798 2.7927 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2456 6.9287 2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 4.0982 1.4969 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 4.0970 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 4.4861 0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2131 3.5478 -0.9296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1859 4.0539 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9462 3.5457 -2.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3350 4.0870 -2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 3.9638 -3.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 4.6851 -1.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 3.6231 -2.1145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 3.1490 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 2.6437 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 3.2158 -3.5525 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3099 3.8131 -4.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3540 1.7222 -3.9063 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0976 0.9048 -3.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 3.8263 -3.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4182 5.1402 -2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 5.7085 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7019 5.9124 -2.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7508 5.2004 -2.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0884 5.8453 -1.9024 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0764 4.9963 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0199 7.2019 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2930 7.2023 -2.1281 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6963 8.1322 -2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5169 7.8829 -4.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 9.4755 -2.5205 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1804 10.4807 -3.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 9.7123 -3.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 9.5892 -2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 9.2946 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 9.7840 -2.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4041 9.5656 -1.7180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 9.7393 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 10.0838 -3.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 9.5351 -0.8790 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6705 10.4515 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 8.0971 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 9.9200 -1.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5405 11.2616 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 11.7324 -2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 12.0654 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -3.1578 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 -2.5367 -1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 -4.4246 -1.6427 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1561 -5.1814 -2.2832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4140 -6.5047 -2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 -4.4120 -3.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 -5.3607 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 -4.7653 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 -6.1218 -1.5501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 -6.8591 -2.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3257 -7.0690 -2.4957 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5074 -7.1055 -0.9943 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4239 -6.2375 -0.4793 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7054 -6.8789 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -6.6620 1.8239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 -7.7611 0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -8.3702 1.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8889 -9.8469 1.3392 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3021 -10.3502 1.2771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1255 -10.0718 2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 -11.8651 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -7.7986 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 -6.8324 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 -8.3216 2.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -7.9528 2.6564 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8225 -6.5381 3.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5217 -8.8893 3.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 -7.7689 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 -7.0649 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 -8.4159 1.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7881 -8.2535 0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1190 -8.3601 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7336 -9.5414 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7641 -7.1660 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9101 -6.5181 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 -6.8781 -0.8513 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5828 -5.8180 -0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7992 -6.4715 -1.2747 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0992 -5.8205 -1.5007 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2590 -5.0083 -2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1754 -3.9291 -2.7468 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5810 -5.2478 -3.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0546 -4.5246 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7535 -4.4559 -1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7340 -3.2969 -1.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1762 -2.0006 -1.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0412 -0.9341 -0.7988 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3187 -0.9417 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6341 -1.4891 -2.7369 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4586 -1.3669 -3.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0020 -2.6488 -4.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6362 -0.6965 -5.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 -1.2591 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 -1.0332 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.5736 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 -1.6030 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 -3.2916 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 -4.3356 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6909 -2.9963 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -3.9250 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 -0.4444 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 0.4841 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1446 -0.0513 2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 -1.1194 4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3613 4.5926 3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1337 5.1844 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 3.8560 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 2.4545 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 4.7017 -4.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 3.1627 -3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2553 11.3889 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0267 11.2600 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 9.9006 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 10.9563 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 7.5564 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0763 8.0054 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 7.6404 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 9.2407 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 12.0720 -3.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 12.6427 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6135 10.9643 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -4.8873 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -7.1595 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 -6.2554 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -7.0017 -3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 -3.7248 -3.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -5.1128 -4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -3.7906 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3041 -7.8341 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 -6.3051 -3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6707 -8.0204 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8536 -6.1833 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0758 -9.4945 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 -12.0638 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -12.1919 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 -12.3513 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 -9.1562 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -6.0878 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 -6.6626 4.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 -5.9234 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5011 -8.4567 3.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -9.8574 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 -9.1105 4.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 -9.0107 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 -9.0361 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 -8.7887 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -7.3722 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0137 -10.3745 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2469 -9.4524 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3716 -9.5129 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3821 -7.4365 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7605 -5.6523 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0298 -7.3396 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5843 -7.1133 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3885 -5.2262 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9044 -6.6357 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8570 -3.7355 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1383 -3.2673 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7893 -3.3214 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 -2.0230 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0764 -1.1715 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5568 0.0590 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6788 -0.0253 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2167 -0.4429 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7027 -2.0975 -3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3434 -0.6849 -3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6053 -2.8425 -5.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5612 -3.5052 -3.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0878 -2.6948 -4.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2059 -1.4680 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2501 -0.0487 -5.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 -0.1520 -4.6131 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
3 5 1 0 0 0 0
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6 7 2 0 0 0 0
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15 16 1 0 0 0 0
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54 55 1 0 0 0 0
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57 58 1 0 0 0 0
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70 71 1 0 0 0 0
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3 73 1 6 0 0 0
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111112 1 0 0 0 0
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85 81 1 0 0 0 0
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1127 1 0 0 0 0
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13137 1 0 0 0 0
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13139 1 0 0 0 0
14140 1 0 0 0 0
14141 1 0 0 0 0
14142 1 0 0 0 0
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18144 1 6 0 0 0
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21150 1 0 0 0 0
22151 1 0 0 0 0
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49181 1 6 0 0 0
50182 1 0 0 0 0
50183 1 0 0 0 0
51184 1 6 0 0 0
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53188 1 0 0 0 0
53189 1 0 0 0 0
53190 1 0 0 0 0
54191 1 0 0 0 0
57192 1 1 0 0 0
58193 1 0 0 0 0
58194 1 0 0 0 0
58195 1 0 0 0 0
59196 1 0 0 0 0
62197 1 0 0 0 0
62198 1 0 0 0 0
63199 1 0 0 0 0
67200 1 0 0 0 0
67201 1 0 0 0 0
67202 1 0 0 0 0
68203 1 0 0 0 0
68204 1 0 0 0 0
68205 1 0 0 0 0
69206 1 0 0 0 0
71207 1 0 0 0 0
71208 1 0 0 0 0
71209 1 0 0 0 0
75210 1 0 0 0 0
77211 1 0 0 0 0
77212 1 0 0 0 0
77213 1 0 0 0 0
78214 1 0 0 0 0
78215 1 0 0 0 0
78216 1 0 0 0 0
82217 1 0 0 0 0
82218 1 0 0 0 0
83219 1 0 0 0 0
83220 1 0 0 0 0
84221 1 0 0 0 0
84222 1 0 0 0 0
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88224 1 0 0 0 0
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90226 1 0 0 0 0
90227 1 0 0 0 0
91228 1 6 0 0 0
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93233 1 0 0 0 0
93234 1 0 0 0 0
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98236 1 0 0 0 0
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99240 1 0 0 0 0
99241 1 0 0 0 0
102242 1 0 0 0 0
104243 1 0 0 0 0
104244 1 0 0 0 0
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105247 1 0 0 0 0
105248 1 0 0 0 0
108249 1 0 0 0 0
109250 1 1 0 0 0
110251 1 0 0 0 0
110252 1 0 0 0 0
111253 1 0 0 0 0
111254 1 0 0 0 0
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119260 1 0 0 0 0
120261 1 0 0 0 0
121262 1 0 0 0 0
121263 1 0 0 0 0
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123265 1 0 0 0 0
123266 1 0 0 0 0
123267 1 0 0 0 0
124268 1 0 0 0 0
124269 1 0 0 0 0
124270 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004288
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C83H146N20O21/c1-27-81(24,100-66(115)54(39-46(8)9)90-61(110)48(12)88-59(108)41-86-68(117)76(14,15)95-49(13)105)72(121)93-52(33-35-58(85)107)63(112)99-82(25,28-2)73(122)94-55(40-47(10)11)65(114)97-77(16,17)69(118)87-42-60(109)96-83(26,29-3)74(123)102-80(22,23)75(124)103-36-30-31-56(103)67(116)91-53(38-45(6)7)64(113)98-79(20,21)71(120)101-78(18,19)70(119)92-51(32-34-57(84)106)62(111)89-50(43-104)37-44(4)5/h44-48,50-56,104H,27-43H2,1-26H3,(H2,84,106)(H2,85,107)(H,86,117)(H,87,118)(H,88,108)(H,89,111)(H,90,110)(H,91,116)(H,92,119)(H,93,121)(H,94,122)(H,95,105)(H,96,109)(H,97,114)(H,98,113)(H,99,112)(H,100,115)(H,101,120)(H,102,123)/t48-,50+,51-,52-,53-,54+,55+,56-,81+,82-,83+/m0/s1
> <INCHI_KEY>
QAWVXRCHBIITPK-UHFFFAOYSA-N
> <FORMULA>
C83H146N20O21
> <MOLECULAR_WEIGHT>
1760.2
> <EXACT_MASS>
1759.097141801
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
270
> <JCHEM_AVERAGE_POLARIZABILITY>
189.358029655151
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-{[1-({1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_LOGP>
-3.339876850333332
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.783790899856246
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.415133615968305
> <JCHEM_POLAR_SURFACE_AREA>
621.4199999999998
> <JCHEM_REFRACTIVITY>
454.02880000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-{[1-({1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004288 (Neoatroviridin D)
RDKit 3D
270270 0 0 0 0 0 0 0 0999 V2000
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124269 1 0
124270 1 0
M END
PDB for NP0004288 (Neoatroviridin D)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 4.291 -1.720 -0.676 0.00 0.00 C+0 HETATM 2 C UNK 0 3.078 -2.292 -1.394 0.00 0.00 C+0 HETATM 3 C UNK 0 1.979 -2.549 -0.411 0.00 0.00 C+0 HETATM 4 C UNK 0 2.514 -3.543 0.644 0.00 0.00 C+0 HETATM 5 N UNK 0 1.698 -1.358 0.340 0.00 0.00 N+0 HETATM 6 C UNK 0 0.705 -1.445 1.371 0.00 0.00 C+0 HETATM 7 O UNK 0 0.084 -2.569 1.489 0.00 0.00 O+0 HETATM 8 C UNK 0 0.331 -0.409 2.309 0.00 0.00 C+0 HETATM 9 N UNK 0 -0.791 -0.817 3.172 0.00 0.00 N+0 HETATM 10 C UNK 0 -2.115 -0.811 2.750 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.381 -0.385 1.578 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.233 -1.256 3.595 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.959 -2.426 2.898 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.775 -1.754 4.913 0.00 0.00 C+0 HETATM 15 N UNK 0 -4.187 -0.135 3.697 0.00 0.00 N+0 HETATM 16 C UNK 0 -3.731 1.029 4.295 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.510 1.040 4.721 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.452 2.308 4.516 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.999 2.464 5.854 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.018 1.500 6.349 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.398 1.936 7.783 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.487 0.085 6.474 0.00 0.00 C+0 HETATM 23 N UNK 0 -3.414 3.376 4.353 0.00 0.00 N+0 HETATM 24 C UNK 0 -2.808 3.517 3.102 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.194 2.753 2.178 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.733 4.487 2.789 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.642 4.403 3.831 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.281 5.880 2.793 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.246 6.929 2.480 0.00 0.00 C+0 HETATM 30 N UNK 0 -1.167 4.098 1.497 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.903 4.097 0.300 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.065 4.486 0.169 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.213 3.548 -0.930 0.00 0.00 C+0 HETATM 34 C UNK 0 0.186 4.054 -1.036 0.00 0.00 C+0 HETATM 35 C UNK 0 0.946 3.546 -2.238 0.00 0.00 C+0 HETATM 36 C UNK 0 2.335 4.087 -2.246 0.00 0.00 C+0 HETATM 37 N UNK 0 3.212 3.964 -3.345 0.00 0.00 N+0 HETATM 38 O UNK 0 2.733 4.685 -1.219 0.00 0.00 O+0 HETATM 39 N UNK 0 -1.991 3.623 -2.115 0.00 0.00 N+0 HETATM 40 C UNK 0 -3.282 3.149 -2.266 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.912 2.644 -1.305 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.985 3.216 -3.553 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.310 3.813 -4.715 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.354 1.722 -3.906 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.098 0.905 -3.986 0.00 0.00 C+0 HETATM 46 N UNK 0 -5.311 3.826 -3.373 0.00 0.00 N+0 HETATM 47 C UNK 0 -5.418 5.140 -2.873 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.325 5.708 -2.539 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.702 5.912 -2.726 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.751 5.200 -2.016 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.088 5.845 -1.902 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.076 4.996 -1.129 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.020 7.202 -1.270 0.00 0.00 C+0 HETATM 54 N UNK 0 -6.293 7.202 -2.128 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.696 8.132 -2.972 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.517 7.883 -4.221 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.205 9.476 -2.521 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.180 10.481 -3.058 0.00 0.00 C+0 HETATM 59 N UNK 0 -3.897 9.712 -3.138 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.745 9.589 -2.305 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.902 9.295 -1.079 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.376 9.784 -2.785 0.00 0.00 C+0 HETATM 63 N UNK 0 -0.404 9.566 -1.718 0.00 0.00 N+0 HETATM 64 C UNK 0 0.979 9.739 -1.943 0.00 0.00 C+0 HETATM 65 O UNK 0 1.363 10.084 -3.084 0.00 0.00 O+0 HETATM 66 C UNK 0 1.999 9.535 -0.879 0.00 0.00 C+0 HETATM 67 C UNK 0 1.671 10.451 0.273 0.00 0.00 C+0 HETATM 68 C UNK 0 2.092 8.097 -0.422 0.00 0.00 C+0 HETATM 69 N UNK 0 3.321 9.920 -1.370 0.00 0.00 N+0 HETATM 70 C UNK 0 3.541 11.262 -1.823 0.00 0.00 C+0 HETATM 71 C UNK 0 4.840 11.732 -2.328 0.00 0.00 C+0 HETATM 72 O UNK 0 2.561 12.065 -1.782 0.00 0.00 O+0 HETATM 73 C UNK 0 0.810 -3.158 -1.061 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.273 -2.537 -1.074 0.00 0.00 O+0 HETATM 75 N UNK 0 0.913 -4.425 -1.643 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.156 -5.181 -2.283 0.00 0.00 C+0 HETATM 77 C UNK 0 0.414 -6.505 -2.762 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.505 -4.412 -3.548 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.269 -5.361 -1.369 0.00 0.00 C+0 HETATM 80 O UNK 0 -1.188 -4.765 -0.232 0.00 0.00 O+0 HETATM 81 N UNK 0 -2.445 -6.122 -1.550 0.00 0.00 N+0 HETATM 82 C UNK 0 -2.837 -6.859 -2.687 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.326 -7.069 -2.496 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.507 -7.106 -0.994 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.424 -6.237 -0.479 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.705 -6.879 0.669 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.046 -6.662 1.824 0.00 0.00 O+0 HETATM 88 N UNK 0 -1.603 -7.761 0.414 0.00 0.00 N+0 HETATM 89 C UNK 0 -0.897 -8.370 1.540 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.889 -9.847 1.339 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.302 -10.350 1.277 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.126 -10.072 2.496 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.248 -11.865 1.093 0.00 0.00 C+0 HETATM 94 C UNK 0 0.485 -7.799 1.588 0.00 0.00 C+0 HETATM 95 O UNK 0 0.757 -6.832 0.843 0.00 0.00 O+0 HETATM 96 N UNK 0 1.477 -8.322 2.442 0.00 0.00 N+0 HETATM 97 C UNK 0 2.822 -7.953 2.656 0.00 0.00 C+0 HETATM 98 C UNK 0 2.822 -6.538 3.296 0.00 0.00 C+0 HETATM 99 C UNK 0 3.522 -8.889 3.606 0.00 0.00 C+0 HETATM 100 C UNK 0 3.652 -7.769 1.442 0.00 0.00 C+0 HETATM 101 O UNK 0 3.258 -7.065 0.478 0.00 0.00 O+0 HETATM 102 N UNK 0 4.939 -8.416 1.363 0.00 0.00 N+0 HETATM 103 C UNK 0 5.788 -8.254 0.215 0.00 0.00 C+0 HETATM 104 C UNK 0 5.119 -8.360 -1.100 0.00 0.00 C+0 HETATM 105 C UNK 0 6.734 -9.541 0.224 0.00 0.00 C+0 HETATM 106 C UNK 0 6.764 -7.166 0.288 0.00 0.00 C+0 HETATM 107 O UNK 0 6.910 -6.518 1.338 0.00 0.00 O+0 HETATM 108 N UNK 0 7.535 -6.878 -0.851 0.00 0.00 N+0 HETATM 109 C UNK 0 8.583 -5.818 -0.896 0.00 0.00 C+0 HETATM 110 C UNK 0 9.799 -6.471 -1.275 0.00 0.00 C+0 HETATM 111 C UNK 0 11.099 -5.821 -1.501 0.00 0.00 C+0 HETATM 112 C UNK 0 11.259 -5.008 -2.694 0.00 0.00 C+0 HETATM 113 N UNK 0 12.175 -3.929 -2.747 0.00 0.00 N+0 HETATM 114 O UNK 0 10.581 -5.248 -3.732 0.00 0.00 O+0 HETATM 115 C UNK 0 8.055 -4.525 -1.202 0.00 0.00 C+0 HETATM 116 O UNK 0 6.753 -4.456 -1.403 0.00 0.00 O+0 HETATM 117 N UNK 0 8.734 -3.297 -1.301 0.00 0.00 N+0 HETATM 118 C UNK 0 8.176 -2.001 -1.491 0.00 0.00 C+0 HETATM 119 C UNK 0 9.041 -0.934 -0.799 0.00 0.00 C+0 HETATM 120 O UNK 0 10.319 -0.942 -1.305 0.00 0.00 O+0 HETATM 121 C UNK 0 7.634 -1.489 -2.737 0.00 0.00 C+0 HETATM 122 C UNK 0 8.459 -1.367 -3.961 0.00 0.00 C+0 HETATM 123 C UNK 0 9.002 -2.649 -4.512 0.00 0.00 C+0 HETATM 124 C UNK 0 7.636 -0.697 -5.064 0.00 0.00 C+0 HETATM 125 H UNK 0 4.000 -1.259 0.288 0.00 0.00 H+0 HETATM 126 H UNK 0 4.848 -1.033 -1.319 0.00 0.00 H+0 HETATM 127 H UNK 0 4.950 -2.574 -0.408 0.00 0.00 H+0 HETATM 128 H UNK 0 2.777 -1.603 -2.186 0.00 0.00 H+0 HETATM 129 H UNK 0 3.363 -3.292 -1.828 0.00 0.00 H+0 HETATM 130 H UNK 0 1.791 -4.336 0.828 0.00 0.00 H+0 HETATM 131 H UNK 0 2.691 -2.996 1.616 0.00 0.00 H+0 HETATM 132 H UNK 0 3.488 -3.925 0.330 0.00 0.00 H+0 HETATM 133 H UNK 0 2.172 -0.444 0.154 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.048 0.484 1.777 0.00 0.00 H+0 HETATM 135 H UNK 0 1.145 -0.051 2.982 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.544 -1.119 4.131 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.987 -2.086 2.715 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.952 -3.268 3.605 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.477 -2.664 1.921 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.186 -2.714 4.716 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.644 -2.045 5.584 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.091 -1.071 5.402 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.122 -0.264 3.328 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.182 2.387 3.706 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.141 2.419 6.634 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.360 3.531 6.059 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.943 1.488 5.733 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.830 2.956 7.793 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.406 1.985 8.309 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.983 1.171 8.295 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.805 -0.308 7.478 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.978 -0.610 5.753 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.391 0.039 6.470 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.215 3.946 5.173 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.846 5.175 4.629 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.649 3.430 4.358 0.00 0.00 H+0 HETATM 157 H UNK 0 0.361 4.593 3.363 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.105 6.030 2.044 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.732 6.152 3.781 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.361 7.409 1.503 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.151 7.634 3.333 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.237 6.415 2.411 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.181 3.806 1.501 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.151 2.415 -0.696 0.00 0.00 H+0 HETATM 165 H UNK 0 0.818 3.873 -0.159 0.00 0.00 H+0 HETATM 166 H UNK 0 0.134 5.184 -1.166 0.00 0.00 H+0 HETATM 167 H UNK 0 0.456 3.856 -3.173 0.00 0.00 H+0 HETATM 168 H UNK 0 1.010 2.454 -2.216 0.00 0.00 H+0 HETATM 169 H UNK 0 3.219 4.702 -4.075 0.00 0.00 H+0 HETATM 170 H UNK 0 3.858 3.163 -3.456 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.511 4.107 -2.926 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.874 4.724 -5.038 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.276 4.089 -4.568 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.425 3.113 -5.605 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.979 1.343 -3.089 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.929 1.696 -4.835 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.892 0.520 -2.957 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.311 0.032 -4.636 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.273 1.508 -4.387 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.166 3.295 -3.606 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.968 6.126 -3.810 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.931 4.200 -2.519 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.417 4.916 -0.959 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.531 5.927 -2.948 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.869 4.566 -1.790 0.00 0.00 H+0 HETATM 186 H UNK 0 -10.590 5.627 -0.358 0.00 0.00 H+0 HETATM 187 H UNK 0 -9.563 4.195 -0.594 0.00 0.00 H+0 HETATM 188 H UNK 0 -8.565 7.102 -0.283 0.00 0.00 H+0 HETATM 189 H UNK 0 -10.113 7.533 -1.122 0.00 0.00 H+0 HETATM 190 H UNK 0 -8.532 7.932 -1.939 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.437 7.369 -1.119 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.143 9.458 -1.432 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.255 11.389 -2.469 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.861 10.738 -4.087 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.220 10.059 -3.147 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.873 9.950 -4.133 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.260 10.841 -3.126 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.104 9.158 -3.655 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.737 9.272 -0.771 0.00 0.00 H+0 HETATM 200 H UNK 0 1.027 11.260 -0.109 0.00 0.00 H+0 HETATM 201 H UNK 0 1.206 9.901 1.123 0.00 0.00 H+0 HETATM 202 H UNK 0 2.612 10.956 0.621 0.00 0.00 H+0 HETATM 203 H UNK 0 1.210 7.556 -0.892 0.00 0.00 H+0 HETATM 204 H UNK 0 2.076 8.005 0.689 0.00 0.00 H+0 HETATM 205 H UNK 0 2.990 7.640 -0.873 0.00 0.00 H+0 HETATM 206 H UNK 0 4.090 9.241 -1.387 0.00 0.00 H+0 HETATM 207 H UNK 0 4.677 12.072 -3.385 0.00 0.00 H+0 HETATM 208 H UNK 0 5.135 12.643 -1.752 0.00 0.00 H+0 HETATM 209 H UNK 0 5.614 10.964 -2.361 0.00 0.00 H+0 HETATM 210 H UNK 0 1.864 -4.887 -1.623 0.00 0.00 H+0 HETATM 211 H UNK 0 0.507 -7.160 -1.877 0.00 0.00 H+0 HETATM 212 H UNK 0 1.441 -6.255 -3.165 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.217 -7.002 -3.489 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.358 -3.725 -3.364 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.696 -5.113 -4.394 0.00 0.00 H+0 HETATM 216 H UNK 0 0.359 -3.791 -3.890 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.304 -7.834 -2.785 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.699 -6.305 -3.654 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.671 -8.020 -2.947 0.00 0.00 H+0 HETATM 220 H UNK 0 -4.854 -6.183 -2.892 0.00 0.00 H+0 HETATM 221 H UNK 0 -4.421 -8.176 -0.644 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.524 -6.739 -0.706 0.00 0.00 H+0 HETATM 223 H UNK 0 -3.819 -5.238 -0.185 0.00 0.00 H+0 HETATM 224 H UNK 0 -1.345 -7.933 -0.575 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.451 -8.120 2.454 0.00 0.00 H+0 HETATM 226 H UNK 0 -0.411 -10.111 0.360 0.00 0.00 H+0 HETATM 227 H UNK 0 -0.399 -10.336 2.209 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.856 -9.953 0.396 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.544 -11.028 2.939 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.628 -9.533 3.305 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.076 -9.495 2.243 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.797 -12.064 0.096 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.301 -12.192 1.075 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.716 -12.351 1.932 0.00 0.00 H+0 HETATM 235 H UNK 0 1.120 -9.156 3.034 0.00 0.00 H+0 HETATM 236 H UNK 0 1.822 -6.088 3.168 0.00 0.00 H+0 HETATM 237 H UNK 0 2.967 -6.663 4.394 0.00 0.00 H+0 HETATM 238 H UNK 0 3.655 -5.923 2.925 0.00 0.00 H+0 HETATM 239 H UNK 0 4.501 -8.457 3.893 0.00 0.00 H+0 HETATM 240 H UNK 0 3.726 -9.857 3.116 0.00 0.00 H+0 HETATM 241 H UNK 0 2.897 -9.111 4.503 0.00 0.00 H+0 HETATM 242 H UNK 0 5.286 -9.011 2.149 0.00 0.00 H+0 HETATM 243 H UNK 0 4.228 -9.036 -1.018 0.00 0.00 H+0 HETATM 244 H UNK 0 5.806 -8.789 -1.848 0.00 0.00 H+0 HETATM 245 H UNK 0 4.822 -7.372 -1.529 0.00 0.00 H+0 HETATM 246 H UNK 0 6.014 -10.374 0.262 0.00 0.00 H+0 HETATM 247 H UNK 0 7.247 -9.452 1.189 0.00 0.00 H+0 HETATM 248 H UNK 0 7.372 -9.513 -0.658 0.00 0.00 H+0 HETATM 249 H UNK 0 7.382 -7.436 -1.720 0.00 0.00 H+0 HETATM 250 H UNK 0 8.761 -5.652 0.317 0.00 0.00 H+0 HETATM 251 H UNK 0 10.030 -7.340 -0.517 0.00 0.00 H+0 HETATM 252 H UNK 0 9.584 -7.113 -2.212 0.00 0.00 H+0 HETATM 253 H UNK 0 11.389 -5.226 -0.564 0.00 0.00 H+0 HETATM 254 H UNK 0 11.904 -6.636 -1.499 0.00 0.00 H+0 HETATM 255 H UNK 0 12.857 -3.736 -3.506 0.00 0.00 H+0 HETATM 256 H UNK 0 12.138 -3.267 -1.928 0.00 0.00 H+0 HETATM 257 H UNK 0 9.789 -3.321 -1.204 0.00 0.00 H+0 HETATM 258 H UNK 0 7.217 -2.023 -0.785 0.00 0.00 H+0 HETATM 259 H UNK 0 9.076 -1.172 0.285 0.00 0.00 H+0 HETATM 260 H UNK 0 8.557 0.059 -0.899 0.00 0.00 H+0 HETATM 261 H UNK 0 10.679 -0.025 -1.444 0.00 0.00 H+0 HETATM 262 H UNK 0 7.217 -0.443 -2.528 0.00 0.00 H+0 HETATM 263 H UNK 0 6.703 -2.098 -3.004 0.00 0.00 H+0 HETATM 264 H UNK 0 9.343 -0.685 -3.829 0.00 0.00 H+0 HETATM 265 H UNK 0 8.605 -2.842 -5.565 0.00 0.00 H+0 HETATM 266 H UNK 0 8.561 -3.505 -3.923 0.00 0.00 H+0 HETATM 267 H UNK 0 10.088 -2.695 -4.616 0.00 0.00 H+0 HETATM 268 H UNK 0 7.206 -1.468 -5.754 0.00 0.00 H+0 HETATM 269 H UNK 0 8.250 -0.049 -5.714 0.00 0.00 H+0 HETATM 270 H UNK 0 6.792 -0.152 -4.613 0.00 0.00 H+0 CONECT 1 2 125 126 127 CONECT 2 1 3 128 129 CONECT 3 2 4 5 73 CONECT 4 3 130 131 132 CONECT 5 3 6 133 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 134 135 CONECT 9 8 10 136 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 15 CONECT 13 12 137 138 139 CONECT 14 12 140 141 142 CONECT 15 12 16 143 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 144 CONECT 19 18 20 145 146 CONECT 20 19 21 22 147 CONECT 21 20 148 149 150 CONECT 22 20 151 152 153 CONECT 23 18 24 154 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 30 CONECT 27 26 155 156 157 CONECT 28 26 29 158 159 CONECT 29 28 160 161 162 CONECT 30 26 31 163 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 39 164 CONECT 34 33 35 165 166 CONECT 35 34 36 167 168 CONECT 36 35 37 38 CONECT 37 36 169 170 CONECT 38 36 CONECT 39 33 40 171 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 46 CONECT 43 42 172 173 174 CONECT 44 42 45 175 176 CONECT 45 44 177 178 179 CONECT 46 42 47 180 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 181 CONECT 50 49 51 182 183 CONECT 51 50 52 53 184 CONECT 52 51 185 186 187 CONECT 53 51 188 189 190 CONECT 54 49 55 191 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 59 192 CONECT 58 57 193 194 195 CONECT 59 57 60 196 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 197 198 CONECT 63 62 64 199 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 69 CONECT 67 66 200 201 202 CONECT 68 66 203 204 205 CONECT 69 66 70 206 CONECT 70 69 71 72 CONECT 71 70 207 208 209 CONECT 72 70 CONECT 73 3 74 75 CONECT 74 73 CONECT 75 73 76 210 CONECT 76 75 77 78 79 CONECT 77 76 211 212 213 CONECT 78 76 214 215 216 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 85 CONECT 82 81 83 217 218 CONECT 83 82 84 219 220 CONECT 84 83 85 221 222 CONECT 85 84 86 81 223 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 224 CONECT 89 88 90 94 225 CONECT 90 89 91 226 227 CONECT 91 90 92 93 228 CONECT 92 91 229 230 231 CONECT 93 91 232 233 234 CONECT 94 89 95 96 CONECT 95 94 CONECT 96 94 97 235 CONECT 97 96 98 99 100 CONECT 98 97 236 237 238 CONECT 99 97 239 240 241 CONECT 100 97 101 102 CONECT 101 100 CONECT 102 100 103 242 CONECT 103 102 104 105 106 CONECT 104 103 243 244 245 CONECT 105 103 246 247 248 CONECT 106 103 107 108 CONECT 107 106 CONECT 108 106 109 249 CONECT 109 108 110 115 250 CONECT 110 109 111 251 252 CONECT 111 110 112 253 254 CONECT 112 111 113 114 CONECT 113 112 255 256 CONECT 114 112 CONECT 115 109 116 117 CONECT 116 115 CONECT 117 115 118 257 CONECT 118 117 119 121 258 CONECT 119 118 120 259 260 CONECT 120 119 261 CONECT 121 118 122 262 263 CONECT 122 121 123 124 264 CONECT 123 122 265 266 267 CONECT 124 122 268 269 270 CONECT 125 1 CONECT 126 1 CONECT 127 1 CONECT 128 2 CONECT 129 2 CONECT 130 4 CONECT 131 4 CONECT 132 4 CONECT 133 5 CONECT 134 8 CONECT 135 8 CONECT 136 9 CONECT 137 13 CONECT 138 13 CONECT 139 13 CONECT 140 14 CONECT 141 14 CONECT 142 14 CONECT 143 15 CONECT 144 18 CONECT 145 19 CONECT 146 19 CONECT 147 20 CONECT 148 21 CONECT 149 21 CONECT 150 21 CONECT 151 22 CONECT 152 22 CONECT 153 22 CONECT 154 23 CONECT 155 27 CONECT 156 27 CONECT 157 27 CONECT 158 28 CONECT 159 28 CONECT 160 29 CONECT 161 29 CONECT 162 29 CONECT 163 30 CONECT 164 33 CONECT 165 34 CONECT 166 34 CONECT 167 35 CONECT 168 35 CONECT 169 37 CONECT 170 37 CONECT 171 39 CONECT 172 43 CONECT 173 43 CONECT 174 43 CONECT 175 44 CONECT 176 44 CONECT 177 45 CONECT 178 45 CONECT 179 45 CONECT 180 46 CONECT 181 49 CONECT 182 50 CONECT 183 50 CONECT 184 51 CONECT 185 52 CONECT 186 52 CONECT 187 52 CONECT 188 53 CONECT 189 53 CONECT 190 53 CONECT 191 54 CONECT 192 57 CONECT 193 58 CONECT 194 58 CONECT 195 58 CONECT 196 59 CONECT 197 62 CONECT 198 62 CONECT 199 63 CONECT 200 67 CONECT 201 67 CONECT 202 67 CONECT 203 68 CONECT 204 68 CONECT 205 68 CONECT 206 69 CONECT 207 71 CONECT 208 71 CONECT 209 71 CONECT 210 75 CONECT 211 77 CONECT 212 77 CONECT 213 77 CONECT 214 78 CONECT 215 78 CONECT 216 78 CONECT 217 82 CONECT 218 82 CONECT 219 83 CONECT 220 83 CONECT 221 84 CONECT 222 84 CONECT 223 85 CONECT 224 88 CONECT 225 89 CONECT 226 90 CONECT 227 90 CONECT 228 91 CONECT 229 92 CONECT 230 92 CONECT 231 92 CONECT 232 93 CONECT 233 93 CONECT 234 93 CONECT 235 96 CONECT 236 98 CONECT 237 98 CONECT 238 98 CONECT 239 99 CONECT 240 99 CONECT 241 99 CONECT 242 102 CONECT 243 104 CONECT 244 104 CONECT 245 104 CONECT 246 105 CONECT 247 105 CONECT 248 105 CONECT 249 108 CONECT 250 109 CONECT 251 110 CONECT 252 110 CONECT 253 111 CONECT 254 111 CONECT 255 113 CONECT 256 113 CONECT 257 117 CONECT 258 118 CONECT 259 119 CONECT 260 119 CONECT 261 120 CONECT 262 121 CONECT 263 121 CONECT 264 122 CONECT 265 123 CONECT 266 123 CONECT 267 123 CONECT 268 124 CONECT 269 124 CONECT 270 124 MASTER 0 0 0 0 0 0 0 0 270 0 540 0 END SMILES for NP0004288 (Neoatroviridin D)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@](N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004288 (Neoatroviridin D)InChI=1S/C83H146N20O21/c1-27-81(24,100-66(115)54(39-46(8)9)90-61(110)48(12)88-59(108)41-86-68(117)76(14,15)95-49(13)105)72(121)93-52(33-35-58(85)107)63(112)99-82(25,28-2)73(122)94-55(40-47(10)11)65(114)97-77(16,17)69(118)87-42-60(109)96-83(26,29-3)74(123)102-80(22,23)75(124)103-36-30-31-56(103)67(116)91-53(38-45(6)7)64(113)98-79(20,21)71(120)101-78(18,19)70(119)92-51(32-34-57(84)106)62(111)89-50(43-104)37-44(4)5/h44-48,50-56,104H,27-43H2,1-26H3,(H2,84,106)(H2,85,107)(H,86,117)(H,87,118)(H,88,108)(H,89,111)(H,90,110)(H,91,116)(H,92,119)(H,93,121)(H,94,122)(H,95,105)(H,96,109)(H,97,114)(H,98,113)(H,99,112)(H,100,115)(H,101,120)(H,102,123)/t48-,50+,51-,52-,53-,54+,55+,56-,81+,82-,83+/m0/s1 3D Structure for NP0004288 (Neoatroviridin D) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C83H146N20O21 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1760.2000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1759.09714 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-[(1S)-1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-{[1-({1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-[(1S)-1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-{[1-({1-[(3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2R)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C83H146N20O21/c1-27-81(24,100-66(115)54(39-46(8)9)90-61(110)48(12)88-59(108)41-86-68(117)76(14,15)95-49(13)105)72(121)93-52(33-35-58(85)107)63(112)99-82(25,28-2)73(122)94-55(40-47(10)11)65(114)97-77(16,17)69(118)87-42-60(109)96-83(26,29-3)74(123)102-80(22,23)75(124)103-36-30-31-56(103)67(116)91-53(38-45(6)7)64(113)98-79(20,21)71(120)101-78(18,19)70(119)92-51(32-34-57(84)106)62(111)89-50(43-104)37-44(4)5/h44-48,50-56,104H,27-43H2,1-26H3,(H2,84,106)(H2,85,107)(H,86,117)(H,87,118)(H,88,108)(H,89,111)(H,90,110)(H,91,116)(H,92,119)(H,93,121)(H,94,122)(H,95,105)(H,96,109)(H,97,114)(H,98,113)(H,99,112)(H,100,115)(H,101,120)(H,102,123) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QAWVXRCHBIITPK-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA008623 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444656 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585505 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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