PC-Compounds ::= { { id { id cid 72770091 }, 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, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 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, 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, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 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, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 41, 42, 42, 45, 45, 45, 46, 46, 47, 47, 48, 48, 48, 50, 50, 51, 52, 53, 53, 54, 54, 55, 55, 56, 56, 56, 57, 57, 58, 58, 58, 59, 59, 59, 62, 62, 63, 63, 63, 64, 65, 65, 66, 66, 68, 68, 70, 70, 71, 71, 72, 72, 73, 73 }, aid2 { 30, 32, 39, 43, 44, 50, 131, 49, 61, 134, 60, 61, 67, 137, 69, 140, 69, 74, 141, 24, 32, 83, 27, 30, 85, 31, 43, 98, 38, 44, 105, 35, 49, 106, 39, 56, 112, 51, 52, 113, 45, 60, 114, 59, 132, 133, 25, 30, 75, 26, 76, 77, 33, 34, 78, 28, 39, 79, 29, 80, 81, 40, 41, 82, 32, 36, 84, 87, 88, 89, 90, 91, 92, 37, 44, 86, 47, 93, 94, 42, 95, 96, 43, 48, 97, 99, 100, 101, 102, 103, 104, 46, 52, 49, 50, 107, 51, 53, 54, 55, 61, 108, 109, 58, 110, 57, 111, 62, 115, 65, 116, 66, 117, 69, 118, 119, 64, 120, 121, 122, 123, 60, 63, 124, 64, 125, 68, 126, 127, 128, 67, 129, 67, 130, 70, 71, 72, 135, 73, 136, 74, 138, 74, 139 }, order { double, double, double, double, double, single, single, double, single, single, double, double, single, single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 24, above 15, top 25, bottom 30, below 75, parity any, type tetrahedral }, tetrahedral { center 27, above 16, top 28, bottom 39, below 79, parity any, type tetrahedral }, tetrahedral { center 31, above 17, top 32, bottom 36, below 84, parity any, type tetrahedral }, tetrahedral { center 35, above 19, top 37, bottom 44, below 86, parity any, type tetrahedral }, tetrahedral { center 38, above 18, top 43, bottom 48, below 97, parity any, type tetrahedral }, tetrahedral { center 45, above 22, top 49, bottom 50, below 107, parity any, type tetrahedral }, tetrahedral { center 50, above 6, top 45, bottom 58, below 110, parity any, type tetrahedral }, tetrahedral { center 59, above 23, top 60, bottom 63, below 124, 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, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141 }, conformers { { x { { 119729, 10, -4 }, { 127223, 10, -4 }, { 135362, 10, -4 }, { 95708, 10, -4 }, { 63246, 10, -4 }, { 72101, 10, -4 }, { 46318, 10, -4 }, { 74206, 10, -4 }, { 65422, 10, -4 }, { 90276, 10, -4 }, { 143539, 10, -4 }, { 171396, 10, -4 }, { 167824, 10, -4 }, { 25352, 10, -4 }, { 119065, 10, -4 }, { 134897, 10, -4 }, { 101423, 10, -4 }, { 76138, 10, -4 }, { 62781, 10, -4 }, { 148254, 10, -4 }, { 46783, 10, -4 }, { 52531, 10, -4 }, { 39174, 10, -4 }, { 127887, 10, -4 }, { 134057, 10, -4 }, { 143957, 10, -4 }, { 13179, 10, -3 }, { 122005, 10, -4 }, { 118899, 10, -4 }, { 128218, 10, -4 }, { 109912, 10, -4 }, { 118734, 10, -4 }, { 150127, 10, -4 }, { 147687, 10, -4 }, { 59674, 10, -4 }, { 109581, 10, -4 }, { 49889, 10, -4 }, { 82816, 10, -4 }, { 138469, 10, -4 }, { 109114, 10, -4 }, { 125577, 10, -4 }, { 46783, 10, -4 }, { 92601, 10, -4 }, { 66353, 10, -4 }, { 59209, 10, -4 }, { 3732, 10, -3 }, { 11807, 10, -3 }, { 76647, 10, -4 }, { 56103, 10, -4 }, { 68994, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 117739, 10, -4 }, { 126892, 10, -4 }, { 154932, 10, -4 }, { 2866, 10, -3 }, { 75673, 10, -4 }, { 48959, 10, -4 }, { 55637, 10, -4 }, { 80376, 10, -4 }, { 2, 10, 0 }, { 52066, 10, -4 }, { 2, 10, 0 }, { 126228, 10, -4 }, { 135381, 10, -4 }, { 13505, 10, -3 }, { 45387, 10, -4 }, { 164717, 10, -4 }, { 48494, 10, -4 }, { 35602, 10, -4 }, { 41815, 10, -4 }, { 28924, 10, -4 }, { 3203, 10, -3 }, { 122623, 10, -4 }, { 135983, 10, -4 }, { 128588, 10, -4 }, { 150095, 10, -4 }, { 12765, 10, -3 }, { 1218, 10, -2 }, { 115867, 10, -4 }, { 114758, 10, -4 }, { 113802, 10, -4 }, { 104443, 10, -4 }, { 140964, 10, -4 }, { 55534, 10, -4 }, { 155007, 10, -4 }, { 153953, 10, -4 }, { 145248, 10, -4 }, { 141935, 10, -4 }, { 15, 10, 0 }, { 15344, 10, -3 }, { 107268, 10, -4 }, { 103514, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 84742, 10, -4 }, { 101628, 10, -4 }, { 107835, 10, -4 }, { 103047, 10, -4 }, { 110393, 10, -4 }, { 120962, 10, -4 }, { 129718, 10, -4 }, { 130192, 10, -4 }, { 78064, 10, -4 }, { 68848, 10, -4 }, { 61135, 10, -4 }, { 72506, 10, -4 }, { 71383, 10, -4 }, { 75061, 10, -4 }, { 58819, 10, -4 }, { 15018, 10, -3 }, { 48709, 10, -4 }, { 46464, 10, -4 }, { 2866, 10, -3 }, { 112269, 10, -4 }, { 127097, 10, -4 }, { 149669, 10, -4 }, { 157245, 10, -4 }, { 2866, 10, -3 }, { 71058, 10, -4 }, { 79813, 10, -4 }, { 80287, 10, -4 }, { 47033, 10, -4 }, { 14631, 10, -4 }, { 57535, 10, -4 }, { 55891, 10, -4 }, { 14631, 10, -4 }, { 126023, 10, -4 }, { 14085, 10, -3 }, { 78168, 10, -4 }, { 35033, 10, -4 }, { 37248, 10, -4 }, { 76518, 10, -4 }, { 5456, 10, -3 }, { 33676, 10, -4 }, { 149008, 10, -4 }, { 43741, 10, -4 }, { 22857, 10, -4 }, { 177462, 10, -4 }, { 27278, 10, -4 } }, y { { -55111, 10, -4 }, { -19843, 10, -4 }, { -83723, 10, -4 }, { -11487, 10, -4 }, { -27178, 10, -4 }, { 27791, 10, -4 }, { 4656, 10, -4 }, { -48071, 10, -4 }, { 35234, 10, -4 }, { -41611, 10, -4 }, { 10715, 10, -4 }, { -84979, 10, -4 }, { -68031, 10, -4 }, { 79892, 10, -4 }, { -35122, 10, -4 }, { -57269, 10, -4 }, { -25702, 10, -4 }, { -15611, 10, -4 }, { -725, 10, -4 }, { -72155, 10, -4 }, { -37892, 10, -4 }, { 23666, 10, -4 }, { 38552, 10, -4 }, { -39832, 10, -4 }, { -31962, 10, -4 }, { -33371, 10, -4 }, { -66774, 10, -4 }, { -68837, 10, -4 }, { -78342, 10, -4 }, { -49826, 10, -4 }, { -20417, 10, -4 }, { -25127, 10, -4 }, { -25502, 10, -4 }, { -4265, 10, -3 }, { -1023, 10, -3 }, { -10423, 10, -4 }, { -12292, 10, -4 }, { -23054, 10, -4 }, { -74218, 10, -4 }, { -80404, 10, -4 }, { -85785, 10, -4 }, { -21798, 10, -4 }, { -20992, 10, -4 }, { -17673, 10, -4 }, { 16223, 10, -4 }, { -24845, 10, -4 }, { -5138, 10, -4 }, { -30924, 10, -4 }, { 6718, 10, -4 }, { 18285, 10, -4 }, { -34845, 10, -4 }, { -29845, 10, -4 }, { -19845, 10, -4 }, { 4856, 10, -4 }, { -9848, 10, -4 }, { -79598, 10, -4 }, { -39845, 10, -4 }, { 10842, 10, -4 }, { 40614, 10, -4 }, { 33171, 10, -4 }, { -40202, 10, -4 }, { -24845, 10, -4 }, { 5012, 10, -3 }, { -34845, 10, -4 }, { 10141, 10, -4 }, { -4564, 10, -4 }, { 5431, 10, -4 }, { 57563, 10, -4 }, { -77536, 10, -4 }, { 67068, 10, -4 }, { 555, 10, -2 }, { 74511, 10, -4 }, { 62944, 10, -4 }, { 72449, 10, -4 }, { -43108, 10, -4 }, { -26069, 10, -4 }, { -29042, 10, -4 }, { -34245, 10, -4 }, { -6216, 10, -3 }, { -6264, 10, -3 }, { -67963, 10, -4 }, { -73727, 10, -4 }, { -38398, 10, -4 }, { -17497, 10, -4 }, { -55991, 10, -4 }, { -5616, 10, -4 }, { -29327, 10, -4 }, { -20623, 10, -4 }, { -21676, 10, -4 }, { -44962, 10, -4 }, { -48402, 10, -4 }, { -40337, 10, -4 }, { -467, 10, -3 }, { -11701, 10, -4 }, { -6096, 10, -4 }, { -11419, 10, -4 }, { -17161, 10, -4 }, { -31898, 10, -4 }, { -74338, 10, -4 }, { -81683, 10, -4 }, { -86471, 10, -4 }, { -89926, 10, -4 }, { -904, 10, -2 }, { -81644, 10, -4 }, { -9718, 10, -4 }, { 554, 10, -4 }, { 22116, 10, -4 }, { -26309, 10, -4 }, { -342, 10, -2 }, { 19564, 10, -4 }, { -29845, 10, -4 }, { -66262, 10, -4 }, { -43786, 10, -4 }, { 22388, 10, -4 }, { -13645, 10, -4 }, { 7776, 10, -4 }, { -16045, 10, -4 }, { -82875, 10, -4 }, { -85351, 10, -4 }, { -46045, 10, -4 }, { 6702, 10, -4 }, { 6228, 10, -4 }, { 14983, 10, -4 }, { 34721, 10, -4 }, { -21745, 10, -4 }, { 472, 10, -2 }, { 54999, 10, -4 }, { -37945, 10, -4 }, { 16337, 10, -4 }, { -7484, 10, -4 }, { 29069, 10, -4 }, { 43167, 10, -4 }, { 32659, 10, -4 }, { -53824, 10, -4 }, { 68346, 10, -4 }, { 49607, 10, -4 }, { 7795, 10, -4 }, { 80404, 10, -4 }, { 61665, 10, -4 }, { -83701, 10, -4 }, { 85785, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 24, 27, 31, 35, 38, 42, 42, 45, 46, 46, 47, 47, 50, 51, 53, 54, 55, 57, 59, 62, 65, 66, 68, 68, 70, 71, 72, 73 }, aid2 { 51, 52, 25, 28, 36, 37, 48, 46, 52, 49, 51, 53, 54, 55, 6, 57, 62, 65, 66, 64, 23, 64, 67, 67, 70, 71, 72, 73, 74, 74 } } } } } }, 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 { 191, 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 15 }, { 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 14 }, { 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 28 }, { 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 C000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80335F75C008280203122 2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000 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 "3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3- hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[2-[[1-[[1-(carbo xymethylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydro xyphenyl)methyl]-2-oxo-ethyl]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 "3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino] -3-hydroxy-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-[[1-[[1-[[ 1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2 -yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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 "3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3- hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[[1-[[1- (carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-y l]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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 "3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3- hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[[1-[[1-(carbox ymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino ]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]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 "3-[[2-[[2-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3 -oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[[1-[[1-(2-h ydroxy-2-oxoethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1 -oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2 -yl]amino]-4-oxidanylidene-butanoic 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-[[2-[[1-[[1-(carboxymethylcarbamoyl)-3-methyl-butyl]carb amoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-3-[[2-[[3 -hydroxy-2-(tyrosylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-k eto-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/C51H67N9O14/c1-26(2)18-37(46(69)54-25-43(66)67)55 -47(70)38(19-27(3)4)56-48(71)39(21-30-12-16-33(63)17-13-30)57-50(73)41(23-42(6 4)65)58-49(72)40(22-31-24-53-36-9-7-6-8-34(31)36)59-51(74)44(28(5)61)60-45(68) 35(52)20-29-10-14-32(62)15-11-29/h6-17,24,26-28,35,37-41,44,53,61-63H,18-23,25 ,52H2,1-5H3,(H,54,69)(H,55,70)(H,56,71)(H,57,73)(H,58,72)(H,59,74)(H,60,68)(H, 64,65)(H,66,67)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UMGLHZCESAGDGB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1029.48074785" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C51H67N9O14" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1030.1" }, { 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)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1 )O)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C =C4)O)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)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1 )O)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C =C4)O)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 { 381, 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 "1029.48074785" } }, count { heavy-atom 74, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }