PC-Compounds ::= { { id { id cid 73211256 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96 }, element { o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 28, 28, 28, 29, 31, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36, 37, 37, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 43, 44, 44, 45, 45, 47, 48, 48, 49, 49, 50, 50, 54, 54 }, aid2 { 27, 30, 32, 38, 46, 91, 46, 47, 51, 94, 53, 95, 51, 52, 54, 96, 21, 30, 60, 26, 32, 64, 29, 31, 66, 24, 38, 65, 27, 34, 68, 33, 47, 80, 48, 89, 90, 52, 92, 93, 22, 27, 55, 23, 56, 57, 25, 31, 28, 32, 58, 29, 35, 30, 36, 59, 37, 61, 62, 39, 63, 38, 40, 67, 41, 46, 69, 42, 73, 70, 71, 72, 44, 45, 43, 74, 51, 75, 76, 52, 77, 78, 43, 79, 81, 49, 82, 50, 83, 48, 54, 84, 53, 85, 53, 86, 87, 88 }, order { double, double, double, double, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 13, top 22, bottom 27, below 55, parity any, type tetrahedral }, tetrahedral { center 24, above 16, top 28, bottom 32, below 58, parity any, type tetrahedral }, tetrahedral { center 26, above 14, top 30, bottom 36, below 59, parity any, type tetrahedral }, tetrahedral { center 33, above 18, top 38, bottom 40, below 67, parity any, type tetrahedral }, tetrahedral { center 34, above 17, top 41, bottom 46, below 69, parity any, type tetrahedral }, tetrahedral { center 48, above 19, top 47, bottom 54, below 84, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96 }, conformers { { x { { 72566, 10, -4 }, { 79244, 10, -4 }, { 96173, 10, -4 }, { 102852, 10, -4 }, { 55637, 10, -4 }, { 42746, 10, -4 }, { 99745, 10, -4 }, { 145564, 10, -4 }, { 151312, 10, -4 }, { 132672, 10, -4 }, { 65422, 10, -4 }, { 106889, 10, -4 }, { 66353, 10, -4 }, { 92601, 10, -4 }, { 46783, 10, -4 }, { 115743, 10, -4 }, { 56103, 10, -4 }, { 116208, 10, -4 }, { 93532, 10, -4 }, { 81886, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 109065, 10, -4 }, { 3732, 10, -3 }, { 82816, 10, -4 }, { 62781, 10, -4 }, { 112171, 10, -4 }, { 3732, 10, -3 }, { 76138, 10, -4 }, { 52619, 10, -4 }, { 9928, 10, -3 }, { 119315, 10, -4 }, { 59209, 10, -4 }, { 2866, 10, -3 }, { 7971, 10, -3 }, { 121957, 10, -4 }, { 112637, 10, -4 }, { 2866, 10, -3 }, { 1291, 10, -2 }, { 68994, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 125063, 10, -4 }, { 128635, 10, -4 }, { 52531, 10, -4 }, { 106423, 10, -4 }, { 103317, 10, -4 }, { 134848, 10, -4 }, { 13842, 10, -3 }, { 135779, 10, -4 }, { 72101, 10, -4 }, { 141527, 10, -4 }, { 109995, 10, -4 }, { 57748, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 107139, 10, -4 }, { 86957, 10, -4 }, { 64427, 10, -4 }, { 111966, 10, -4 }, { 106033, 10, -4 }, { 58819, 10, -4 }, { 94528, 10, -4 }, { 12181, 10, -3 }, { 48709, 10, -4 }, { 113248, 10, -4 }, { 50036, 10, -4 }, { 53142, 10, -4 }, { 73816, 10, -4 }, { 77784, 10, -4 }, { 85603, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 134364, 10, -4 }, { 126788, 10, -4 }, { 692, 10, -2 }, { 75132, 10, -4 }, { 14631, 10, -4 }, { 120349, 10, -4 }, { 14631, 10, -4 }, { 120923, 10, -4 }, { 126709, 10, -4 }, { 99176, 10, -4 }, { 136774, 10, -4 }, { 142561, 10, -4 }, { 115464, 10, -4 }, { 113821, 10, -4 }, { 91606, 10, -4 }, { 89391, 10, -4 }, { 51497, 10, -4 }, { 83812, 10, -4 }, { 86027, 10, -4 }, { 149704, 10, -4 }, { 153238, 10, -4 }, { 111029, 10, -4 } }, y { { 29144, 10, -4 }, { 21701, 10, -4 }, { -10133, 10, -4 }, { -17576, 10, -4 }, { 60978, 10, -4 }, { 49411, 10, -4 }, { -27082, 10, -4 }, { -26276, 10, -4 }, { 19188, 10, -4 }, { -37843, 10, -4 }, { 6304, 10, -3 }, { -60978, 10, -4 }, { 10133, 10, -4 }, { 6815, 10, -4 }, { -10086, 10, -4 }, { -6009, 10, -4 }, { 34525, 10, -4 }, { -32462, 10, -4 }, { -46092, 10, -4 }, { 57659, 10, -4 }, { 17576, 10, -4 }, { 15514, 10, -4 }, { 6009, 10, -4 }, { 1434, 10, -4 }, { 2962, 10, -4 }, { 4753, 10, -4 }, { 27082, 10, -4 }, { 10939, 10, -4 }, { -7038, 10, -4 }, { 12196, 10, -4 }, { -2038, 10, -4 }, { -628, 10, -4 }, { -22957, 10, -4 }, { 4403, 10, -3 }, { 7962, 10, -4 }, { -4753, 10, -4 }, { 13001, 10, -4 }, { -15514, 10, -4 }, { -12038, 10, -4 }, { -20895, 10, -4 }, { 46092, 10, -4 }, { 2962, 10, -4 }, { -7038, 10, -4 }, { 22507, 10, -4 }, { 5558, 10, -4 }, { 51473, 10, -4 }, { -34525, 10, -4 }, { -4403, 10, -3 }, { 24569, 10, -4 }, { 7621, 10, -4 }, { -28338, 10, -4 }, { 55597, 10, -4 }, { 17126, 10, -4 }, { -51473, 10, -4 }, { 11683, 10, -4 }, { 21711, 10, -4 }, { 16388, 10, -4 }, { -4459, 10, -4 }, { 138, 10, -4 }, { 424, 10, -3 }, { 17136, 10, -4 }, { 11813, 10, -4 }, { -2038, 10, -4 }, { 12708, 10, -4 }, { -473, 10, -3 }, { -15979, 10, -4 }, { -24236, 10, -4 }, { 33246, 10, -4 }, { 42751, 10, -4 }, { -2826, 10, -4 }, { -10646, 10, -4 }, { -6679, 10, -4 }, { 14162, 10, -4 }, { -18238, 10, -4 }, { -17619, 10, -4 }, { -15143, 10, -4 }, { 39896, 10, -4 }, { 45219, 10, -4 }, { 6062, 10, -4 }, { -37077, 10, -4 }, { -10138, 10, -4 }, { 27121, 10, -4 }, { -335, 10, -4 }, { -39415, 10, -4 }, { 30462, 10, -4 }, { 3006, 10, -4 }, { -54393, 10, -4 }, { -46594, 10, -4 }, { -51985, 10, -4 }, { -41477, 10, -4 }, { 65593, 10, -4 }, { 63553, 10, -4 }, { 53045, 10, -4 }, { -30891, 10, -4 }, { 25081, 10, -4 }, { -65593, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 15, 15, 21, 23, 23, 24, 25, 25, 26, 29, 33, 34, 35, 37, 37, 39, 42, 44, 45, 48, 49, 50 }, aid2 { 29, 31, 22, 25, 31, 28, 29, 35, 36, 39, 40, 41, 42, 44, 45, 43, 43, 49, 50, 19, 53, 53 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 138, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 20 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FFC000000000000000000000000000001600000003060 0000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)ami no]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylami no]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl) amino]-3-carboxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-o xopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amin o]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino ]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amin o]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino ]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-azanyl-2-[[2-[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl) amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl ]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butan oic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)ami no]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylami no]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H42N8O12/c1-16(29(48)39-24(32(51)42-26(34(53)5 4)12-27(36)45)11-18-14-37-22-5-3-2-4-20(18)22)38-31(50)23(10-17-6-8-19(44)9-7- 17)41-33(52)25(13-28(46)47)40-30(49)21(35)15-43/h2-9,14,16,21,23-26,37,43-44H, 10-13,15,35H2,1H3,(H2,36,45)(H,38,50)(H,39,48)(H,40,49)(H,41,52)(H,42,51)(H,46 ,47)(H,53,54)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "STGUFXNQYBZVIW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "754.29221880" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H42N8O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "754.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)O)NC(=O )C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)O)NC(=O )C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 346, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "754.29221880" } }, count { heavy-atom 54, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }