PC-Compounds ::= { { id { id cid 73228675 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 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, 29, 29, 29, 30, 30, 32, 32, 32, 34, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 42, 42, 43, 43, 43, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 49, 50, 51, 51, 52, 52, 52, 55, 55, 55, 56, 57, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 65, 65, 66, 66, 68, 68, 69, 69, 70, 70, 71, 73, 73, 74, 74, 75, 75, 76, 76 }, aid2 { 31, 33, 40, 41, 44, 53, 54, 56, 64, 133, 67, 134, 68, 135, 64, 67, 72, 136, 77, 137, 26, 33, 81, 31, 32, 86, 35, 36, 90, 29, 41, 91, 34, 40, 94, 44, 45, 103, 37, 56, 104, 53, 55, 110, 54, 120, 121, 60, 127, 128, 27, 31, 78, 28, 79, 80, 30, 36, 33, 38, 82, 35, 42, 40, 46, 83, 39, 44, 84, 47, 85, 41, 43, 87, 54, 88, 89, 48, 92, 93, 49, 95, 51, 96, 97, 52, 53, 98, 99, 100, 101, 50, 102, 58, 59, 50, 105, 106, 61, 62, 64, 107, 108, 57, 67, 109, 60, 63, 111, 112, 65, 113, 66, 114, 68, 115, 69, 116, 70, 117, 73, 74, 71, 118, 71, 119, 122, 123, 72, 124, 72, 125, 126, 75, 129, 76, 130, 77, 131, 77, 132 }, order { double, double, double, double, double, double, double, double, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 26, above 16, top 27, bottom 31, below 78, parity any, type tetrahedral }, tetrahedral { center 29, above 19, top 33, bottom 38, below 82, parity any, type tetrahedral }, tetrahedral { center 32, above 17, top 40, bottom 46, below 83, parity any, type tetrahedral }, tetrahedral { center 34, above 20, top 39, bottom 44, below 84, parity any, type tetrahedral }, tetrahedral { center 37, above 22, top 41, bottom 43, below 87, parity any, type tetrahedral }, tetrahedral { center 45, above 21, top 52, bottom 53, below 98, parity any, type tetrahedral }, tetrahedral { center 55, above 23, top 57, bottom 67, below 109, parity any, type tetrahedral }, tetrahedral { center 60, above 25, top 56, bottom 68, below 115, 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 }, conformers { { x { { 155263, 10, -4 }, { 150577, 10, -4 }, { 127942, 10, -4 }, { 123256, 10, -4 }, { 100622, 10, -4 }, { 73301, 10, -4 }, { 159237, 10, -4 }, { 95936, 10, -4 }, { 73301, 10, -4 }, { 3732, 10, -3 }, { 78615, 10, -4 }, { 64641, 10, -4 }, { 45981, 10, -4 }, { 149237, 10, -4 }, { 2, 10, 0 }, { 172583, 10, -4 }, { 145263, 10, -4 }, { 188332, 10, -4 }, { 133256, 10, -4 }, { 117942, 10, -4 }, { 90622, 10, -4 }, { 105936, 10, -4 }, { 63301, 10, -4 }, { 150577, 10, -4 }, { 78615, 10, -4 }, { 163923, 10, -4 }, { 163923, 10, -4 }, { 172583, 10, -4 }, { 141917, 10, -4 }, { 173614, 10, -4 }, { 155263, 10, -4 }, { 136603, 10, -4 }, { 150577, 10, -4 }, { 109282, 10, -4 }, { 183399, 10, -4 }, { 181661, 10, -4 }, { 114596, 10, -4 }, { 141917, 10, -4 }, { 109282, 10, -4 }, { 127942, 10, -4 }, { 123256, 10, -4 }, { 166935, 10, -4 }, { 114596, 10, -4 }, { 100622, 10, -4 }, { 81962, 10, -4 }, { 136603, 10, -4 }, { 186506, 10, -4 }, { 100622, 10, -4 }, { 170042, 10, -4 }, { 179827, 10, -4 }, { 123256, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 150577, 10, -4 }, { 54641, 10, -4 }, { 95936, 10, -4 }, { 54641, 10, -4 }, { 100622, 10, -4 }, { 91962, 10, -4 }, { 87276, 10, -4 }, { 131917, 10, -4 }, { 123256, 10, -4 }, { 45981, 10, -4 }, { 73301, 10, -4 }, { 91962, 10, -4 }, { 83301, 10, -4 }, { 45981, 10, -4 }, { 87276, 10, -4 }, { 140577, 10, -4 }, { 131917, 10, -4 }, { 83301, 10, -4 }, { 140577, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 163923, 10, -4 }, { 161803, 10, -4 }, { 157817, 10, -4 }, { 177953, 10, -4 }, { 136547, 10, -4 }, { 141972, 10, -4 }, { 114651, 10, -4 }, { 18294, 10, -3 }, { 150632, 10, -4 }, { 109227, 10, -4 }, { 139796, 10, -4 }, { 135811, 10, -4 }, { 194496, 10, -4 }, { 138626, 10, -4 }, { 115388, 10, -4 }, { 111403, 10, -4 }, { 123312, 10, -4 }, { 160869, 10, -4 }, { 10849, 10, -3 }, { 112476, 10, -4 }, { 87331, 10, -4 }, { 130403, 10, -4 }, { 136603, 10, -4 }, { 142803, 10, -4 }, { 192572, 10, -4 }, { 95991, 10, -4 }, { 111305, 10, -4 }, { 165901, 10, -4 }, { 181753, 10, -4 }, { 84082, 10, -4 }, { 88067, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 105991, 10, -4 }, { 91962, 10, -4 }, { 81906, 10, -4 }, { 131917, 10, -4 }, { 117887, 10, -4 }, { 91962, 10, -4 }, { 77932, 10, -4 }, { 155946, 10, -4 }, { 145208, 10, -4 }, { 93381, 10, -4 }, { 89396, 10, -4 }, { 145946, 10, -4 }, { 131917, 10, -4 }, { 77932, 10, -4 }, { 78615, 10, -4 }, { 83985, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 67932, 10, -4 }, { 31951, 10, -4 }, { 73246, 10, -4 }, { 149237, 10, -4 }, { 2, 10, 0 } }, y { { 18651, 10, -4 }, { -51349, 10, -4 }, { 43651, 10, -4 }, { -26349, 10, -4 }, { 18651, 10, -4 }, { 43651, 10, -4 }, { -26349, 10, -4 }, { -51349, 10, -4 }, { 3651, 10, -4 }, { 33651, 10, -4 }, { -21349, 10, -4 }, { 18651, 10, -4 }, { 18651, 10, -4 }, { -71349, 10, -4 }, { 63651, 10, -4 }, { 28651, 10, -4 }, { 33651, 10, -4 }, { 5197, 10, -3 }, { -41349, 10, -4 }, { 28651, 10, -4 }, { 33651, 10, -4 }, { -36349, 10, -4 }, { 28651, 10, -4 }, { -11349, 10, -4 }, { -41349, 10, -4 }, { 33651, 10, -4 }, { 43651, 10, -4 }, { 48651, 10, -4 }, { -36349, 10, -4 }, { 58538, 10, -4 }, { 28651, 10, -4 }, { 28651, 10, -4 }, { -41349, 10, -4 }, { 33651, 10, -4 }, { 60601, 10, -4 }, { 446, 10, -2 }, { -41349, 10, -4 }, { -26349, 10, -4 }, { 43651, 10, -4 }, { 33651, 10, -4 }, { -36349, 10, -4 }, { 65981, 10, -4 }, { -51349, 10, -4 }, { 28651, 10, -4 }, { 28651, 10, -4 }, { 18651, 10, -4 }, { 70106, 10, -4 }, { 48651, 10, -4 }, { 75487, 10, -4 }, { 77549, 10, -4 }, { -56349, 10, -4 }, { 18651, 10, -4 }, { 33651, 10, -4 }, { -21349, 10, -4 }, { 33651, 10, -4 }, { -41349, 10, -4 }, { 43651, 10, -4 }, { 58651, 10, -4 }, { 43651, 10, -4 }, { -36349, 10, -4 }, { -51349, 10, -4 }, { -66349, 10, -4 }, { 48651, 10, -4 }, { 13651, 10, -4 }, { 63651, 10, -4 }, { 48651, 10, -4 }, { 28651, 10, -4 }, { -26349, 10, -4 }, { -56349, 10, -4 }, { -71349, 10, -4 }, { 58651, 10, -4 }, { -66349, 10, -4 }, { 43651, 10, -4 }, { 58651, 10, -4 }, { 48651, 10, -4 }, { 63651, 10, -4 }, { 58651, 10, -4 }, { 27451, 10, -4 }, { 49477, 10, -4 }, { 42575, 10, -4 }, { 25551, 10, -4 }, { -33249, 10, -4 }, { 25551, 10, -4 }, { 36751, 10, -4 }, { 38533, 10, -4 }, { 36751, 10, -4 }, { -44449, 10, -4 }, { -20523, 10, -4 }, { -27425, 10, -4 }, { 51301, 10, -4 }, { -44449, 10, -4 }, { 42575, 10, -4 }, { 49477, 10, -4 }, { 25551, 10, -4 }, { 64703, 10, -4 }, { -50272, 10, -4 }, { -57175, 10, -4 }, { 25551, 10, -4 }, { 18651, 10, -4 }, { 12451, 10, -4 }, { 18651, 10, -4 }, { 71384, 10, -4 }, { 36751, 10, -4 }, { -33249, 10, -4 }, { 80101, 10, -4 }, { 83442, 10, -4 }, { 12825, 10, -4 }, { 19728, 10, -4 }, { 36751, 10, -4 }, { 25551, 10, -4 }, { 42575, 10, -4 }, { 49477, 10, -4 }, { 61751, 10, -4 }, { 37451, 10, -4 }, { -33249, 10, -4 }, { -45149, 10, -4 }, { -69449, 10, -4 }, { 69851, 10, -4 }, { 45551, 10, -4 }, { -8249, 10, -4 }, { -8249, 10, -4 }, { -27425, 10, -4 }, { -20523, 10, -4 }, { -53249, 10, -4 }, { -77549, 10, -4 }, { 61751, 10, -4 }, { -47549, 10, -4 }, { -38249, 10, -4 }, { 37451, 10, -4 }, { 61751, 10, -4 }, { 45551, 10, -4 }, { 69851, 10, -4 }, { 551, 10, -4 }, { 30551, 10, -4 }, { -24449, 10, -4 }, { -77549, 10, -4 }, { 69851, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, aromatic, wavy, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 26, 28, 28, 29, 30, 30, 32, 34, 35, 37, 42, 45, 47, 48, 48, 49, 51, 51, 55, 58, 59, 60, 61, 62, 63, 63, 65, 66, 69, 70, 73, 74, 75, 76 }, aid2 { 35, 36, 27, 30, 36, 38, 35, 42, 46, 39, 47, 43, 49, 52, 50, 58, 59, 50, 61, 62, 57, 65, 66, 25, 69, 70, 73, 74, 71, 71, 72, 72, 75, 76, 77, 77 } } } } } }, 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 { 205, 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 16 }, { 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 15 }, { 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 C180000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122 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 "3-[[2-[2-[[2-[[4-amino-2-[[2-[(2-amino-3-hydroxy-propanoyl )amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-indol- 3-yl)propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]-4-[[1-carboxy-2 -(4-hydroxyphenyl)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-[[4-amino-2-[[2-[(2-amino-3-hydroxy-1-oxopro pyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H- indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]- 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]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-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl) amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-i ndol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-[[1-carbo xy-2-(4-hydroxyphenyl)ethyl]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-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl) amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3- yl)propanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-4-[[1-carboxy-2-(4 -hydroxyphenyl)ethyl]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-[[4-azanyl-2-[[2-[(2-azanyl-3-oxidanyl-propan oyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino] -3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]-4- [[3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl idene-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 "3-[[2-[2-[[2-[[4-amino-2-[[2-[(2-amino-3-hydroxy-propanoyl )amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-indol -3-yl)propanoyl]amino]propanoylamino]-3-phenyl-propanoyl]amino]-4-[[1-carboxy- 2-(4-hydroxyphenyl)ethyl]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/C52H60N10O15/c1-27(45(69)57-37(19-28-7-3-2-4-8-28 )48(72)61-41(24-44(67)68)51(75)62-42(52(76)77)21-30-13-17-33(65)18-14-30)56-47 (71)39(22-31-25-55-36-10-6-5-9-34(31)36)59-50(74)40(23-43(54)66)60-49(73)38(58 -46(70)35(53)26-63)20-29-11-15-32(64)16-12-29/h2-18,25,27,35,37-42,55,63-65H,1 9-24,26,53H2,1H3,(H2,54,66)(H,56,71)(H,57,69)(H,58,70)(H,59,74)(H,60,73)(H,61, 72)(H,62,75)(H,67,68)(H,76,77)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PWWTUUHPUMFAHS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -32, 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 "1064.42396125" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C52H60N10O15" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1065.1" }, { 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(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C =C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5) 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=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C =C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5) 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 { 424, 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 "1064.42396125" } }, count { heavy-atom 77, 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 } } }