PC-Compound ::= { id { id cid 11672382 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 46, 48, 49, 52, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65 }, aid2 { 53, 65, 52, 64, 51, 63, 50, 62, 49, 61, 48, 60, 42, 59, 43, 58, 44, 57, 45, 56, 46, 55, 47, 54, 14, 15, 16, 17, 19, 21, 22, 20, 25, 26, 23, 27, 29, 18, 24, 28, 29, 30, 20, 41, 40, 23, 39, 24, 38, 37, 36, 27, 35, 28, 34, 33, 32, 31, 47, 77, 46, 76, 45, 75, 44, 74, 43, 73, 42, 72, 48, 71, 49, 70, 50, 69, 51, 68, 52, 67, 53, 66, 44, 45, 47, 50, 51, 53, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, order { 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, double, double, single, double, single, double, double, double, single, double, single, double, double, 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, double, double, double, double, 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 } }, 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 }, conformers { { x { { 31999, 10, -4 }, { 28231, 10, -4 }, { 37782, 10, -4 }, { 143694, 10, -4 }, { 40033, 10, -4 }, { 142581, 10, -4 }, { 5284, 10, -3 }, { 12639, 10, -3 }, { 5499, 10, -3 }, { 132207, 10, -4 }, { 82748, 10, -4 }, { 103231, 10, -4 }, { 9299, 10, -3 }, { 90504, 10, -4 }, { 89893, 10, -4 }, { 849, 10, -2 }, { 10108, 10, -3 }, { 9799, 10, -3 }, { 77139, 10, -4 }, { 75458, 10, -4 }, { 75544, 10, -4 }, { 100142, 10, -4 }, { 71621, 10, -4 }, { 9966, 10, -3 }, { 79953, 10, -4 }, { 99829, 10, -4 }, { 76873, 10, -4 }, { 105778, 10, -4 }, { 8799, 10, -3 }, { 103336, 10, -4 }, { 82643, 10, -4 }, { 115321, 10, -4 }, { 69279, 10, -4 }, { 108221, 10, -4 }, { 70158, 10, -4 }, { 115483, 10, -4 }, { 60724, 10, -4 }, { 116866, 10, -4 }, { 60552, 10, -4 }, { 56212, 10, -4 }, { 61032, 10, -4 }, { 60691, 10, -4 }, { 119487, 10, -4 }, { 61123, 10, -4 }, { 122233, 10, -4 }, { 87782, 10, -4 }, { 98198, 10, -4 }, { 134289, 10, -4 }, { 4822, 10, -3 }, { 135024, 10, -4 }, { 46815, 10, -4 }, { 37265, 10, -4 }, { 39828, 10, -4 }, { 113231, 10, -4 }, { 87715, 10, -4 }, { 137813, 10, -4 }, { 58763, 10, -4 }, { 123574, 10, -4 }, { 54279, 10, -4 }, { 151568, 10, -4 }, { 4091, 10, -3 }, { 143712, 10, -4 }, { 36982, 10, -4 }, { 2, 10, 0 }, { 33474, 10, -4 }, { 62358, 10, -4 }, { 56134, 10, -4 }, { 59349, 10, -4 }, { 116458, 10, -4 }, { 6223, 10, -3 }, { 114635, 10, -4 }, { 69261, 10, -4 }, { 10717, 10, -3 }, { 70483, 10, -4 }, { 116065, 10, -4 }, { 76444, 10, -4 }, { 109536, 10, -4 }, { 148848, 10, -4 }, { 15714, 10, -3 }, { 154287, 10, -4 }, { 47086, 10, -4 }, { 41455, 10, -4 }, { 34734, 10, -4 }, { 137512, 10, -4 }, { 143724, 10, -4 }, { 149912, 10, -4 }, { 30801, 10, -4 }, { 36485, 10, -4 }, { 43162, 10, -4 }, { 16479, 10, -4 }, { 14896, 10, -4 }, { 23521, 10, -4 }, { 27342, 10, -4 }, { 34388, 10, -4 }, { 39606, 10, -4 }, { 113207, 10, -4 }, { 119431, 10, -4 }, { 113255, 10, -4 }, { 93096, 10, -4 }, { 90794, 10, -4 }, { 82334, 10, -4 }, { 132678, 10, -4 }, { 141288, 10, -4 }, { 142947, 10, -4 }, { 64505, 10, -4 }, { 61103, 10, -4 }, { 53022, 10, -4 }, { 117625, 10, -4 }, { 121829, 10, -4 }, { 129524, 10, -4 }, { 48144, 10, -4 }, { 55171, 10, -4 }, { 60414, 10, -4 } }, y { { -38125, 10, -4 }, { -5254, 10, -4 }, { -15906, 10, -4 }, { -27532, 10, -4 }, { 92, 10, -2 }, { 3627, 10, -4 }, { -14913, 10, -4 }, { -23904, 10, -4 }, { 9218, 10, -4 }, { -6134, 10, -4 }, { 39336, 10, -4 }, { 39336, 10, -4 }, { -2694, 10, -4 }, { -17464, 10, -4 }, { -1214, 10, -3 }, { 3184, 10, -4 }, { 3184, 10, -4 }, { 12695, 10, -4 }, { -23727, 10, -4 }, { -9063, 10, -4 }, { -182, 10, -2 }, { -20247, 10, -4 }, { -3744, 10, -4 }, { -6746, 10, -4 }, { -12131, 10, -4 }, { -13893, 10, -4 }, { -268, 10, -3 }, { -5744, 10, -4 }, { 12695, 10, -4 }, { 21634, 10, -4 }, { 21634, 10, -4 }, { -1344, 10, -4 }, { 436, 10, -3 }, { -2022, 10, -3 }, { -15491, 10, -4 }, { 6439, 10, -4 }, { 7421, 10, -4 }, { -3227, 10, -3 }, { -22518, 10, -4 }, { 2601, 10, -4 }, { -39445, 10, -4 }, { -872, 10, -3 }, { -16669, 10, -4 }, { 1319, 10, -4 }, { -6847, 10, -4 }, { 30695, 10, -4 }, { 30695, 10, -4 }, { -1963, 10, -4 }, { 3459, 10, -4 }, { -22547, 10, -4 }, { -11615, 10, -4 }, { -9544, 10, -4 }, { -31902, 10, -4 }, { 39297, 10, -4 }, { 48015, 10, -4 }, { -14415, 10, -4 }, { 18478, 10, -4 }, { -335, 10, -2 }, { -2481, 10, -3 }, { -759, 10, -4 }, { 19162, 10, -4 }, { -37531, 10, -4 }, { -25873, 10, -4 }, { -10933, 10, -4 }, { -48015, 10, -4 }, { -45501, 10, -4 }, { 8801, 10, -4 }, { -286, 10, -2 }, { -38457, 10, -4 }, { 13436, 10, -4 }, { 12581, 10, -4 }, { -21626, 10, -4 }, { -2633, 10, -3 }, { 10442, 10, -4 }, { 4811, 10, -4 }, { 21563, 10, -4 }, { 21563, 10, -4 }, { -6331, 10, -4 }, { -3479, 10, -4 }, { 4813, 10, -4 }, { 18617, 10, -4 }, { 25338, 10, -4 }, { 19706, 10, -4 }, { -37543, 10, -4 }, { -43731, 10, -4 }, { -3752, 10, -3 }, { -25377, 10, -4 }, { -32054, 10, -4 }, { -2637, 10, -3 }, { -5829, 10, -4 }, { -14453, 10, -4 }, { -16036, 10, -4 }, { -4893, 10, -3 }, { -54148, 10, -4 }, { -47101, 10, -4 }, { 33097, 10, -4 }, { 39273, 10, -4 }, { 45497, 10, -4 }, { 44936, 10, -4 }, { 53397, 10, -4 }, { 51095, 10, -4 }, { -1789, 10, -3 }, { -1955, 10, -3 }, { -1094, 10, -3 }, { 16138, 10, -4 }, { 2422, 10, -3 }, { 20818, 10, -4 }, { -31755, 10, -4 }, { -39449, 10, -4 }, { -35245, 10, -4 }, { -25702, 10, -4 }, { -30945, 10, -4 }, { -23918, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 46, 48, 49, 52 }, aid2 { 29, 30, 20, 41, 40, 23, 39, 24, 38, 37, 36, 27, 35, 28, 34, 33, 32, 31, 47, 46, 45, 44, 43, 42, 48, 49, 50, 51, 52, 53, 44, 45, 47, 50, 51, 53 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 136, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 12 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07C3C00000000000000000000000000000183060C183060C1 830000183060015400001A00000000000E04809802320680000400800220420000020800202000 0088000688880D262284301A80302224C0110AA80780C0F00FA000010000104000400002000020 8001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C53H48O12/c1-54-37-13-25-26(14-38(37)55-2)50-31-19- 43(60-7)45(62-9)21-33(31)51-29-17-41(58-5)39(56-3)15-27(29)49(25)28-16-40(57-4 )42(59-6)18-30(28)52(53(49,50)51,34-22-46(63-10)44(61-8)20-32(34)50)36-24-48(6 5-12)47(64-11)23-35(36)51/h13-24H,1-12H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LXPKSJKSUJBWIK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 88, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 876314577, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C53H48O12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 87694102, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=C(C=C2C(=C1)C34C5=CC(=C(C=C5C67C38C2(C9=CC(=C(C=C96)OC) OC)C1=CC(=C(C=C1C8(C1=CC(=C(C=C41)OC)OC)C1=CC(=C(C=C71)OC)OC)OC)OC)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=C(C=C2C(=C1)C34C5=CC(=C(C=C5C67C38C2(C9=CC(=C(C=C96)OC) OC)C1=CC(=C(C=C1C8(C1=CC(=C(C=C41)OC)OC)C1=CC(=C(C=C71)OC)OC)OC)OC)OC)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 876314577, 10, -6 } } }, count { heavy-atom 65, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }