Showing NP-Card for WS1279 (NP0022840)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:00:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022840 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | WS1279 | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | WS1279 is found in Streptomyces and Streptomyces microflavus. It was first documented in 1993 (PMID: 8270492). Based on a literature review very few articles have been published on 2-{[2-({2-[(1,3-dihydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexadecylidene)amino]-3-{[5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanyl}propylidene}amino)-3-(C-hydroxycarbonimidoyl)propylidene]amino}propylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxyethylidene]amino}-3-hydroxypropanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022840 (WS1279)Mrv1652307042108113D 220219 0 0 0 0 999 V2000 5.9708 -7.9535 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -8.6068 -0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3116 -9.6218 -1.7911 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2826 -8.9493 -3.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2341 -7.8409 -3.2172 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3857 -7.2797 -4.6217 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4266 -6.1326 -4.9096 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6501 -5.6370 -6.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9942 -5.1546 -6.6554 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5674 -3.9336 -6.0751 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5563 -3.8557 -4.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3563 -2.6475 -4.0982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2644 -2.4759 -2.6036 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8838 -2.1173 -2.1679 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8393 -1.9578 -0.6648 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4792 -1.4998 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -1.0363 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -1.6111 1.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8393 -0.4584 2.0270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8530 0.4917 2.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5639 1.3880 1.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7896 2.5919 0.5309 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.4613 -0.8564 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3978 1.9924 -0.6732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2717 2.9595 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 2.9542 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.0723 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 4.2516 1.8995 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3585 4.4710 3.3802 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0760 5.7744 3.7586 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5274 5.7347 3.3985 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3172 6.9529 3.7127 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3040 7.3859 5.1505 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7774 6.2617 6.0781 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8023 6.7657 7.4932 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1850 5.6883 8.5067 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1342 4.6255 8.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3775 3.4808 9.4236 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6600 2.7762 9.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8558 1.6126 10.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1692 0.9439 9.7318 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4975 -0.2494 10.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.8874 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 2.1564 -1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 1.5361 -3.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.3732 -4.5061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8567 1.2236 -5.5281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7093 0.0426 -5.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -0.9489 -4.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -0.0799 -5.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 2.4010 -4.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 2.7685 -4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 3.0271 -6.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 3.9284 -6.7325 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5881 5.3456 -6.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5236 6.2454 -6.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 3.9087 -8.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 4.7968 -8.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 2.8765 -8.9353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 2.7270 -10.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1964 1.3342 -10.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 0.5454 -9.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 0.8806 -11.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -0.5057 -12.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0274 -0.9097 -11.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -0.1266 -10.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 -2.3117 -11.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 -2.8430 -10.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2556 -3.7686 -11.9051 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5809 -3.0181 -13.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 -3.6010 -9.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 -3.7132 -9.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1983 -4.1559 -8.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -0.1160 3.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2322 -0.5697 4.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.2903 5.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -1.8963 4.8392 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8982 -2.0460 6.1004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7647 -1.0738 6.2489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0901 -1.3423 7.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0962 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1 0 0 0 0 80197 1 0 0 0 0 81198 1 0 0 0 0 81199 1 0 0 0 0 82200 1 0 0 0 0 82201 1 0 0 0 0 83202 1 0 0 0 0 83203 1 0 0 0 0 84204 1 0 0 0 0 84205 1 0 0 0 0 85206 1 0 0 0 0 85207 1 0 0 0 0 86208 1 0 0 0 0 86209 1 0 0 0 0 87210 1 0 0 0 0 87211 1 0 0 0 0 88212 1 0 0 0 0 88213 1 0 0 0 0 89214 1 0 0 0 0 89215 1 0 0 0 0 90216 1 0 0 0 0 90217 1 0 0 0 0 91218 1 0 0 0 0 91219 1 0 0 0 0 91220 1 0 0 0 0 M END > <DATABASE_ID> NP0022840 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C70H129N7O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-57(80)47-46-56(48-58(81)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-91-55-62(75-64(83)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)69(88)76-59(49-63(71)82)68(87)77-60(52-78)67(86)73-50-65(84)72-51-66(85)74-61(53-79)70(89)90/h56,59-62,78-79H,4-55H2,1-3H3,(H2,71,82)(H,72,84)(H,73,86)(H,74,85)(H,75,83)(H,76,88)(H,77,87)(H,89,90)/t56-,59+,60-,61-,62+/m0/s1 > <INCHI_KEY> GXPSOMLVJGVBBF-UHFFFAOYSA-N > <FORMULA> C70H129N7O13S > <MOLECULAR_WEIGHT> 1308.9 > <EXACT_MASS> 1307.936908416 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 220 > <JCHEM_AVERAGE_POLARIZABILITY> 154.3953844010781 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-(2-{2-[(2S)-2-[(2R)-3-carbamoyl-2-[(2S)-2-hexadecanamido-3-{[(2S)-5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanyl}propanamido]propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxypropanoic acid > <JCHEM_LOGP> 12.24578273733334 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.362575045995932 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.5251639864775624 > <JCHEM_POLAR_SURFACE_AREA> 329.59 > <JCHEM_REFRACTIVITY> 362.1117000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 67 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-(2-{2-[(2S)-2-[(2R)-3-carbamoyl-2-[(2S)-2-hexadecanamido-3-{[(2S)-5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanyl}propanamido]propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxypropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022840 (WS1279)RDKit 3D 220219 0 0 0 0 0 0 0 0999 V2000 5.9708 -7.9535 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -8.6068 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 -9.6218 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -8.9493 -3.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -7.8409 -3.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -7.2797 -4.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -6.1326 -4.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -5.6370 -6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -5.1546 -6.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -3.9336 -6.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -3.8557 -4.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -2.6475 -4.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -2.4759 -2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -2.1173 -2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -1.9578 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.4998 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -1.0363 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -1.6111 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -0.4584 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.4917 2.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5639 1.3880 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 2.5919 0.5309 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.4613 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 1.9924 -0.6732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2717 2.9595 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 2.9542 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.0723 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 4.2516 1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 4.4710 3.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 5.7744 3.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 5.7347 3.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 6.9529 3.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 7.3859 5.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 6.2617 6.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 6.7657 7.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 5.6883 8.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 4.6255 8.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 3.4808 9.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 2.7762 9.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8558 1.6126 10.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1692 0.9439 9.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4975 -0.2494 10.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.8874 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 2.1564 -1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 1.5361 -3.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 1.3732 -4.5061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8567 1.2236 -5.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 0.0426 -5.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -0.9489 -4.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -0.0799 -5.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 2.4010 -4.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 2.7685 -4.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 3.0271 -6.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 3.9284 -6.7325 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5881 5.3456 -6.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 6.2454 -6.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 3.9087 -8.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 4.7968 -8.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 2.8765 -8.9353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 2.7270 -10.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 1.3342 -10.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 0.5454 -9.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 0.8806 -11.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -0.5057 -12.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 -0.9097 -11.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -0.1266 -10.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 -2.3117 -11.5719 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 -2.8430 -10.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2556 -3.7686 -11.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5809 -3.0181 -13.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 -3.6010 -9.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 -3.7132 -9.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1983 -4.1559 -8.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -0.1160 3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -0.5697 4.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.2903 5.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -1.8963 4.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -2.0460 6.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -1.0738 6.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -1.3423 7.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -0.2803 7.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 0.9369 8.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 1.6095 7.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 2.8920 8.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 3.4641 8.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 3.7669 6.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 4.3278 6.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 4.5719 4.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 5.1202 4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 5.3268 2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 6.2823 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -8.4678 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -6.8635 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 -8.0210 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -9.1652 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -7.8957 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -10.3667 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -10.1116 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -8.4831 -3.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 -9.6760 -3.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -7.0857 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -8.3237 -3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -8.1157 -5.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -6.9679 -4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -6.6333 -4.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -5.4304 -4.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -6.4726 -6.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -4.8058 -6.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -6.0113 -6.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -5.0688 -7.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6111 -3.8195 -6.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 -3.0466 -6.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -3.6139 -4.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 -4.7461 -4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -2.7321 -4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -1.7236 -4.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 -1.7523 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 -3.4837 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 -2.9065 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 -1.1641 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -1.1688 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -2.8794 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 -2.1681 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -2.4277 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 0.1597 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.7844 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 1.2249 3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 1.9409 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 0.7708 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 1.9726 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 3.5336 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 0.9988 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 3.8806 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 5.1090 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 4.2057 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 3.6576 3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 4.5593 3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 5.9269 4.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 6.6390 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 4.8916 3.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 5.4240 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 7.8340 3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 6.7005 3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 8.2904 5.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 7.6457 5.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 5.3645 5.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8254 5.9596 5.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8252 7.2048 7.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5643 7.5730 7.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1504 5.2163 8.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 6.1125 9.5209 H 0 0 0 0 0 0 0 0 0 0 0 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0.00 C+0 HETATM 8 C UNK 0 2.650 -5.637 -6.306 0.00 0.00 C+0 HETATM 9 C UNK 0 3.994 -5.155 -6.655 0.00 0.00 C+0 HETATM 10 C UNK 0 4.567 -3.934 -6.075 0.00 0.00 C+0 HETATM 11 C UNK 0 4.556 -3.856 -4.595 0.00 0.00 C+0 HETATM 12 C UNK 0 5.356 -2.648 -4.098 0.00 0.00 C+0 HETATM 13 C UNK 0 5.264 -2.476 -2.604 0.00 0.00 C+0 HETATM 14 C UNK 0 3.884 -2.117 -2.168 0.00 0.00 C+0 HETATM 15 C UNK 0 3.839 -1.958 -0.665 0.00 0.00 C+0 HETATM 16 C UNK 0 2.479 -1.500 -0.218 0.00 0.00 C+0 HETATM 17 O UNK 0 1.787 -1.036 -1.130 0.00 0.00 O+0 HETATM 18 C UNK 0 2.040 -1.611 1.166 0.00 0.00 C+0 HETATM 19 C UNK 0 1.839 -0.458 2.027 0.00 0.00 C+0 HETATM 20 C UNK 0 2.853 0.492 2.413 0.00 0.00 C+0 HETATM 21 C UNK 0 3.564 1.388 1.466 0.00 0.00 C+0 HETATM 22 S UNK 0 2.790 2.592 0.531 0.00 0.00 S+0 HETATM 23 C UNK 0 1.799 2.461 -0.856 0.00 0.00 C+0 HETATM 24 C UNK 0 0.398 1.992 -0.673 0.00 0.00 C+0 HETATM 25 N UNK 0 -0.272 2.959 0.156 0.00 0.00 N+0 HETATM 26 C UNK 0 -0.689 2.954 1.485 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.571 2.072 2.316 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.379 4.252 1.900 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.359 4.471 3.380 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.076 5.774 3.759 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.527 5.735 3.398 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.317 6.953 3.713 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.304 7.386 5.151 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.777 6.262 6.078 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.802 6.766 7.493 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.185 5.688 8.507 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.134 4.625 8.453 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.378 3.481 9.424 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.660 2.776 9.145 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.856 1.613 10.116 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.169 0.944 9.732 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.497 -0.249 10.586 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.360 1.887 -1.998 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.598 2.156 -1.912 0.00 0.00 O+0 HETATM 45 N UNK 0 0.255 1.536 -3.184 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.220 1.373 -4.506 0.00 0.00 C+0 HETATM 47 C UNK 0 0.857 1.224 -5.528 0.00 0.00 C+0 HETATM 48 C UNK 0 1.709 0.043 -5.282 0.00 0.00 C+0 HETATM 49 N UNK 0 1.329 -0.949 -4.362 0.00 0.00 N+0 HETATM 50 O UNK 0 2.789 -0.080 -5.904 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.188 2.401 -4.936 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.178 2.769 -4.287 0.00 0.00 O+0 HETATM 53 N UNK 0 -0.996 3.027 -6.225 0.00 0.00 N+0 HETATM 54 C UNK 0 -2.037 3.928 -6.732 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.588 5.346 -6.314 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.524 6.245 -6.779 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.995 3.909 -8.228 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.377 4.797 -8.838 0.00 0.00 O+0 HETATM 59 N UNK 0 -2.629 2.877 -8.935 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.723 2.727 -10.364 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.196 1.334 -10.680 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.388 0.545 -9.700 0.00 0.00 O+0 HETATM 63 N UNK 0 -3.416 0.881 -11.985 0.00 0.00 N+0 HETATM 64 C UNK 0 -3.808 -0.506 -12.152 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.027 -0.910 -11.459 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.726 -0.127 -10.806 0.00 0.00 O+0 HETATM 67 N UNK 0 -5.384 -2.312 -11.572 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.559 -2.843 -10.935 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.256 -3.769 -11.905 0.00 0.00 C+0 HETATM 70 O UNK 0 -7.581 -3.018 -13.024 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.165 -3.601 -9.687 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.975 -3.713 -9.347 0.00 0.00 O+0 HETATM 73 O UNK 0 -7.198 -4.156 -8.959 0.00 0.00 O+0 HETATM 74 C UNK 0 3.913 -0.116 3.382 0.00 0.00 C+0 HETATM 75 C UNK 0 3.232 -0.570 4.587 0.00 0.00 C+0 HETATM 76 O UNK 0 3.117 0.290 5.484 0.00 0.00 O+0 HETATM 77 C UNK 0 2.687 -1.896 4.839 0.00 0.00 C+0 HETATM 78 C UNK 0 1.898 -2.046 6.100 0.00 0.00 C+0 HETATM 79 C UNK 0 0.765 -1.074 6.249 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.090 -1.342 7.443 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.096 -0.280 7.762 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.612 0.937 8.450 0.00 0.00 C+0 HETATM 83 C UNK 0 0.554 1.609 7.878 0.00 0.00 C+0 HETATM 84 C UNK 0 0.881 2.892 8.691 0.00 0.00 C+0 HETATM 85 C UNK 0 2.175 3.464 8.209 0.00 0.00 C+0 HETATM 86 C UNK 0 2.145 3.767 6.753 0.00 0.00 C+0 HETATM 87 C UNK 0 3.505 4.328 6.301 0.00 0.00 C+0 HETATM 88 C UNK 0 3.398 4.572 4.801 0.00 0.00 C+0 HETATM 89 C UNK 0 4.674 5.120 4.245 0.00 0.00 C+0 HETATM 90 C UNK 0 4.565 5.327 2.764 0.00 0.00 C+0 HETATM 91 C UNK 0 3.493 6.282 2.328 0.00 0.00 C+0 HETATM 92 H UNK 0 6.507 -8.468 -1.794 0.00 0.00 H+0 HETATM 93 H UNK 0 5.867 -6.864 -1.225 0.00 0.00 H+0 HETATM 94 H UNK 0 6.624 -8.021 -0.078 0.00 0.00 H+0 HETATM 95 H UNK 0 4.679 -9.165 0.247 0.00 0.00 H+0 HETATM 96 H UNK 0 3.798 -7.896 -0.633 0.00 0.00 H+0 HETATM 97 H UNK 0 5.149 -10.367 -1.799 0.00 0.00 H+0 HETATM 98 H UNK 0 3.363 -10.112 -1.549 0.00 0.00 H+0 HETATM 99 H UNK 0 5.246 -8.483 -3.398 0.00 0.00 H+0 HETATM 100 H UNK 0 4.025 -9.676 -3.962 0.00 0.00 H+0 HETATM 101 H UNK 0 3.374 -7.086 -2.441 0.00 0.00 H+0 HETATM 102 H UNK 0 2.251 -8.324 -3.087 0.00 0.00 H+0 HETATM 103 H UNK 0 3.168 -8.116 -5.333 0.00 0.00 H+0 HETATM 104 H UNK 0 4.419 -6.968 -4.790 0.00 0.00 H+0 HETATM 105 H UNK 0 1.389 -6.633 -4.965 0.00 0.00 H+0 HETATM 106 H UNK 0 2.328 -5.430 -4.117 0.00 0.00 H+0 HETATM 107 H UNK 0 2.333 -6.473 -6.998 0.00 0.00 H+0 HETATM 108 H UNK 0 1.901 -4.806 -6.466 0.00 0.00 H+0 HETATM 109 H UNK 0 4.729 -6.011 -6.473 0.00 0.00 H+0 HETATM 110 H UNK 0 4.048 -5.069 -7.819 0.00 0.00 H+0 HETATM 111 H UNK 0 5.611 -3.820 -6.500 0.00 0.00 H+0 HETATM 112 H UNK 0 4.028 -3.047 -6.540 0.00 0.00 H+0 HETATM 113 H UNK 0 3.507 -3.614 -4.291 0.00 0.00 H+0 HETATM 114 H UNK 0 4.986 -4.746 -4.147 0.00 0.00 H+0 HETATM 115 H UNK 0 6.430 -2.732 -4.384 0.00 0.00 H+0 HETATM 116 H UNK 0 5.005 -1.724 -4.646 0.00 0.00 H+0 HETATM 117 H UNK 0 6.031 -1.752 -2.307 0.00 0.00 H+0 HETATM 118 H UNK 0 5.533 -3.484 -2.163 0.00 0.00 H+0 HETATM 119 H UNK 0 3.170 -2.906 -2.491 0.00 0.00 H+0 HETATM 120 H UNK 0 3.606 -1.164 -2.625 0.00 0.00 H+0 HETATM 121 H UNK 0 4.547 -1.169 -0.406 0.00 0.00 H+0 HETATM 122 H UNK 0 4.116 -2.879 -0.136 0.00 0.00 H+0 HETATM 123 H UNK 0 1.034 -2.168 1.102 0.00 0.00 H+0 HETATM 124 H UNK 0 2.675 -2.428 1.619 0.00 0.00 H+0 HETATM 125 H UNK 0 1.025 0.160 1.512 0.00 0.00 H+0 HETATM 126 H UNK 0 1.218 -0.784 2.939 0.00 0.00 H+0 HETATM 127 H UNK 0 2.354 1.225 3.142 0.00 0.00 H+0 HETATM 128 H UNK 0 4.324 1.941 2.173 0.00 0.00 H+0 HETATM 129 H UNK 0 4.353 0.771 0.879 0.00 0.00 H+0 HETATM 130 H UNK 0 2.296 1.973 -1.751 0.00 0.00 H+0 HETATM 131 H UNK 0 1.658 3.534 -1.296 0.00 0.00 H+0 HETATM 132 H UNK 0 0.276 0.999 -0.239 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.493 3.881 -0.396 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.916 5.109 1.338 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.425 4.206 1.501 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.893 3.658 3.886 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.290 4.559 3.736 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.968 5.927 4.848 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.545 6.639 3.279 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.985 4.892 3.997 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.694 5.424 2.336 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.090 7.834 3.070 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.393 6.700 3.482 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.927 8.290 5.323 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.266 7.646 5.493 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.162 5.364 5.942 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.825 5.960 5.802 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.825 7.205 7.761 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.564 7.573 7.631 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.150 5.216 8.211 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.218 6.112 9.521 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.071 4.156 7.459 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.122 5.037 8.683 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.375 3.808 10.467 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.530 2.768 9.242 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.522 3.451 9.329 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.733 2.382 8.126 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.885 2.016 11.136 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.010 0.923 10.024 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.109 0.611 8.672 0.00 0.00 H+0 HETATM 161 H UNK 0 -8.023 1.656 9.820 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.440 -0.680 10.165 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.630 0.009 11.647 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.695 -1.010 10.475 0.00 0.00 H+0 HETATM 165 H UNK 0 1.317 1.286 -3.090 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.911 0.420 -4.475 0.00 0.00 H+0 HETATM 167 H UNK 0 0.380 1.020 -6.532 0.00 0.00 H+0 HETATM 168 H UNK 0 1.453 2.147 -5.512 0.00 0.00 H+0 HETATM 169 H UNK 0 1.917 -1.795 -4.205 0.00 0.00 H+0 HETATM 170 H UNK 0 0.457 -0.912 -3.787 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.172 2.879 -6.811 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.002 3.721 -6.329 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.603 5.606 -6.724 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.501 5.382 -5.197 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.383 7.105 -6.298 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.103 2.113 -8.352 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.534 3.415 -10.721 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.813 2.956 -10.912 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.311 1.496 -12.832 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.950 -1.109 -11.729 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.893 -0.722 -13.263 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.786 -2.949 -12.123 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.272 -2.088 -10.583 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.604 -4.617 -12.182 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.171 -4.124 -11.370 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.736 -2.077 -12.732 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.048 -4.511 -8.014 0.00 0.00 H+0 HETATM 188 H UNK 0 4.551 0.754 3.628 0.00 0.00 H+0 HETATM 189 H UNK 0 4.563 -0.834 2.871 0.00 0.00 H+0 HETATM 190 H UNK 0 3.638 -2.544 5.057 0.00 0.00 H+0 HETATM 191 H UNK 0 2.263 -2.442 3.984 0.00 0.00 H+0 HETATM 192 H UNK 0 2.579 -1.871 6.992 0.00 0.00 H+0 HETATM 193 H UNK 0 1.482 -3.061 6.238 0.00 0.00 H+0 HETATM 194 H UNK 0 1.104 -0.069 6.207 0.00 0.00 H+0 HETATM 195 H UNK 0 0.122 -1.206 5.300 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.693 -2.274 7.185 0.00 0.00 H+0 HETATM 197 H UNK 0 0.489 -1.602 8.351 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.681 -0.012 6.826 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.928 -0.712 8.418 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.449 1.706 8.492 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.374 0.735 9.541 0.00 0.00 H+0 HETATM 202 H UNK 0 1.512 1.034 8.004 0.00 0.00 H+0 HETATM 203 H UNK 0 0.354 1.976 6.863 0.00 0.00 H+0 HETATM 204 H UNK 0 0.026 3.563 8.556 0.00 0.00 H+0 HETATM 205 H UNK 0 0.908 2.553 9.734 0.00 0.00 H+0 HETATM 206 H UNK 0 2.996 2.711 8.384 0.00 0.00 H+0 HETATM 207 H UNK 0 2.445 4.347 8.837 0.00 0.00 H+0 HETATM 208 H UNK 0 1.356 4.483 6.502 0.00 0.00 H+0 HETATM 209 H UNK 0 2.059 2.802 6.210 0.00 0.00 H+0 HETATM 210 H UNK 0 3.750 5.256 6.825 0.00 0.00 H+0 HETATM 211 H UNK 0 4.246 3.502 6.497 0.00 0.00 H+0 HETATM 212 H UNK 0 3.104 3.616 4.313 0.00 0.00 H+0 HETATM 213 H UNK 0 2.568 5.278 4.657 0.00 0.00 H+0 HETATM 214 H UNK 0 4.929 6.101 4.689 0.00 0.00 H+0 HETATM 215 H UNK 0 5.478 4.368 4.403 0.00 0.00 H+0 HETATM 216 H UNK 0 5.536 5.757 2.365 0.00 0.00 H+0 HETATM 217 H UNK 0 4.382 4.348 2.244 0.00 0.00 H+0 HETATM 218 H UNK 0 2.651 6.350 3.019 0.00 0.00 H+0 HETATM 219 H UNK 0 3.058 5.892 1.367 0.00 0.00 H+0 HETATM 220 H UNK 0 3.930 7.305 2.118 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 97 98 CONECT 4 3 5 99 100 CONECT 5 4 6 101 102 CONECT 6 5 7 103 104 CONECT 7 6 8 105 106 CONECT 8 7 9 107 108 CONECT 9 8 10 109 110 CONECT 10 9 11 111 112 CONECT 11 10 12 113 114 CONECT 12 11 13 115 116 CONECT 13 12 14 117 118 CONECT 14 13 15 119 120 CONECT 15 14 16 121 122 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 123 124 CONECT 19 18 20 125 126 CONECT 20 19 21 74 127 CONECT 21 20 22 128 129 CONECT 22 21 23 CONECT 23 22 24 130 131 CONECT 24 23 25 43 132 CONECT 25 24 26 133 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 134 135 CONECT 29 28 30 136 137 CONECT 30 29 31 138 139 CONECT 31 30 32 140 141 CONECT 32 31 33 142 143 CONECT 33 32 34 144 145 CONECT 34 33 35 146 147 CONECT 35 34 36 148 149 CONECT 36 35 37 150 151 CONECT 37 36 38 152 153 CONECT 38 37 39 154 155 CONECT 39 38 40 156 157 CONECT 40 39 41 158 159 CONECT 41 40 42 160 161 CONECT 42 41 162 163 164 CONECT 43 24 44 45 CONECT 44 43 CONECT 45 43 46 165 CONECT 46 45 47 51 166 CONECT 47 46 48 167 168 CONECT 48 47 49 50 CONECT 49 48 169 170 CONECT 50 48 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 54 171 CONECT 54 53 55 57 172 CONECT 55 54 56 173 174 CONECT 56 55 175 CONECT 57 54 58 59 CONECT 58 57 CONECT 59 57 60 176 CONECT 60 59 61 177 178 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 179 CONECT 64 63 65 180 181 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 182 CONECT 68 67 69 71 183 CONECT 69 68 70 184 185 CONECT 70 69 186 CONECT 71 68 72 73 CONECT 72 71 CONECT 73 71 187 CONECT 74 20 75 188 189 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 190 191 CONECT 78 77 79 192 193 CONECT 79 78 80 194 195 CONECT 80 79 81 196 197 CONECT 81 80 82 198 199 CONECT 82 81 83 200 201 CONECT 83 82 84 202 203 CONECT 84 83 85 204 205 CONECT 85 84 86 206 207 CONECT 86 85 87 208 209 CONECT 87 86 88 210 211 CONECT 88 87 89 212 213 CONECT 89 88 90 214 215 CONECT 90 89 91 216 217 CONECT 91 90 218 219 220 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 7 CONECT 107 8 CONECT 108 8 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 11 CONECT 115 12 CONECT 116 12 CONECT 117 13 CONECT 118 13 CONECT 119 14 CONECT 120 14 CONECT 121 15 CONECT 122 15 CONECT 123 18 CONECT 124 18 CONECT 125 19 CONECT 126 19 CONECT 127 20 CONECT 128 21 CONECT 129 21 CONECT 130 23 CONECT 131 23 CONECT 132 24 CONECT 133 25 CONECT 134 28 CONECT 135 28 CONECT 136 29 CONECT 137 29 CONECT 138 30 CONECT 139 30 CONECT 140 31 CONECT 141 31 CONECT 142 32 CONECT 143 32 CONECT 144 33 CONECT 145 33 CONECT 146 34 CONECT 147 34 CONECT 148 35 CONECT 149 35 CONECT 150 36 CONECT 151 36 CONECT 152 37 CONECT 153 37 CONECT 154 38 CONECT 155 38 CONECT 156 39 CONECT 157 39 CONECT 158 40 CONECT 159 40 CONECT 160 41 CONECT 161 41 CONECT 162 42 CONECT 163 42 CONECT 164 42 CONECT 165 45 CONECT 166 46 CONECT 167 47 CONECT 168 47 CONECT 169 49 CONECT 170 49 CONECT 171 53 CONECT 172 54 CONECT 173 55 CONECT 174 55 CONECT 175 56 CONECT 176 59 CONECT 177 60 CONECT 178 60 CONECT 179 63 CONECT 180 64 CONECT 181 64 CONECT 182 67 CONECT 183 68 CONECT 184 69 CONECT 185 69 CONECT 186 70 CONECT 187 73 CONECT 188 74 CONECT 189 74 CONECT 190 77 CONECT 191 77 CONECT 192 78 CONECT 193 78 CONECT 194 79 CONECT 195 79 CONECT 196 80 CONECT 197 80 CONECT 198 81 CONECT 199 81 CONECT 200 82 CONECT 201 82 CONECT 202 83 CONECT 203 83 CONECT 204 84 CONECT 205 84 CONECT 206 85 CONECT 207 85 CONECT 208 86 CONECT 209 86 CONECT 210 87 CONECT 211 87 CONECT 212 88 CONECT 213 88 CONECT 214 89 CONECT 215 89 CONECT 216 90 CONECT 217 90 CONECT 218 91 CONECT 219 91 CONECT 220 91 MASTER 0 0 0 0 0 0 0 0 220 0 438 0 END SMILES for NP0022840 (WS1279)[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])O[H] INCHI for NP0022840 (WS1279)InChI=1S/C70H129N7O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-57(80)47-46-56(48-58(81)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-91-55-62(75-64(83)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)69(88)76-59(49-63(71)82)68(87)77-60(52-78)67(86)73-50-65(84)72-51-66(85)74-61(53-79)70(89)90/h56,59-62,78-79H,4-55H2,1-3H3,(H2,71,82)(H,72,84)(H,73,86)(H,74,85)(H,75,83)(H,76,88)(H,77,87)(H,89,90)/t56-,59+,60-,61-,62+/m0/s1 3D Structure for NP0022840 (WS1279) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C70H129N7O13S | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1308.9000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1307.93691 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-(2-{2-[(2S)-2-[(2R)-3-carbamoyl-2-[(2S)-2-hexadecanamido-3-{[(2S)-5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanyl}propanamido]propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxypropanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-(2-{2-[(2S)-2-[(2R)-3-carbamoyl-2-[(2S)-2-hexadecanamido-3-{[(2S)-5-oxo-2-(2-oxoheptadecyl)icosyl]sulfanyl}propanamido]propanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxypropanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCC(=O)CCC(CSCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)C(O)=O)CC(=O)CCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C70H129N7O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-57(80)47-46-56(48-58(81)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-91-55-62(75-64(83)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)69(88)76-59(49-63(71)82)68(87)77-60(52-78)67(86)73-50-65(84)72-51-66(85)74-61(53-79)70(89)90/h56,59-62,78-79H,4-55H2,1-3H3,(H2,71,82)(H,72,84)(H,73,86)(H,74,85)(H,75,83)(H,76,88)(H,77,87)(H,89,90) | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GXPSOMLVJGVBBF-UHFFFAOYSA-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 | NPA009537 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444139 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585739 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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