PC-Compounds ::= { { id { id cid 4764 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 5, 10, 10, 23, 37, 24, 38, 6, 7, 8, 9, 11, 12, 14, 13, 15, 10, 16, 17, 25, 19, 26, 20, 27, 21, 28, 22, 29, 18, 30, 18, 31, 32, 23, 33, 24, 34, 23, 35, 24, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, 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 }, conformers { { x { { 681, 10, -4 }, { 1311, 10, -4 }, { 49074, 10, -4 }, { -45714, 10, -4 }, { 61, 10, -4 }, { -1448, 10, -4 }, { 13275, 10, -4 }, { -12286, 10, -4 }, { -102, 10, -3 }, { 514, 10, -4 }, { -3364, 10, -4 }, { 16359, 10, -4 }, { -14446, 10, -4 }, { 22267, 10, -4 }, { -21399, 10, -4 }, { -2222, 10, -4 }, { -4597, 10, -4 }, { -4004, 10, -4 }, { 28379, 10, -4 }, { -25671, 10, -4 }, { 34287, 10, -4 }, { -32623, 10, -4 }, { 37343, 10, -4 }, { -34759, 10, -4 }, { -3778, 10, -4 }, { 951, 10, -3 }, { -7422, 10, -4 }, { 20446, 10, -4 }, { -20108, 10, -4 }, { -1874, 10, -4 }, { -602, 10, -3 }, { -4996, 10, -4 }, { 30708, 10, -4 }, { -272, 10, -2 }, { 41198, 10, -4 }, { -39673, 10, -4 }, { 54043, 10, -4 }, { -45598, 10, -4 } }, y { { -6796, 10, -4 }, { -26912, 10, -4 }, { 26214, 10, -4 }, { 31224, 10, -4 }, { -186, 10, -3 }, { -1487, 10, -3 }, { 5706, 10, -4 }, { 7058, 10, -4 }, { -2548, 10, -3 }, { -20407, 10, -4 }, { -17366, 10, -4 }, { 16478, 10, -4 }, { 13655, 10, -4 }, { 185, 10, -3 }, { 8614, 10, -4 }, { -38691, 10, -4 }, { -30612, 10, -4 }, { -41214, 10, -4 }, { 23365, 10, -4 }, { 21772, 10, -4 }, { 8736, 10, -4 }, { 16731, 10, -4 }, { 19494, 10, -4 }, { 2331, 10, -3 }, { -9351, 10, -4 }, { 19627, 10, -4 }, { 12764, 10, -4 }, { -6456, 10, -4 }, { 3652, 10, -4 }, { -46838, 10, -4 }, { -32721, 10, -4 }, { -51442, 10, -4 }, { 31733, 10, -4 }, { 26874, 10, -4 }, { 5617, 10, -4 }, { 17887, 10, -4 }, { 22202, 10, -4 }, { 34974, 10, -4 } }, z { { 16817, 10, -4 }, { 28191, 10, -4 }, { -3663, 10, -4 }, { -3774, 10, -4 }, { 2942, 10, -4 }, { -4384, 10, -4 }, { 1165, 10, -4 }, { 1129, 10, -4 }, { 4475, 10, -4 }, { 17969, 10, -4 }, { -17913, 10, -4 }, { 9497, 10, -4 }, { -10987, 10, -4 }, { -8801, 10, -4 }, { 11596, 10, -4 }, { 526, 10, -4 }, { -22235, 10, -4 }, { -13066, 10, -4 }, { 787, 10, -3 }, { -12629, 10, -4 }, { -10426, 10, -4 }, { 9953, 10, -4 }, { -209, 10, -3 }, { -216, 10, -3 }, { -252, 10, -2 }, { 17325, 10, -4 }, { -19222, 10, -4 }, { -1551, 10, -3 }, { 21165, 10, -4 }, { 7671, 10, -4 }, { -328, 10, -2 }, { -16594, 10, -4 }, { 14398, 10, -4 }, { -22102, 10, -4 }, { -18212, 10, -4 }, { 1814, 10, -3 }, { -10998, 10, -4 }, { -12749, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000129C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735859, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35612, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107951 10 17896624863287892886", "11045515 52 17331953336175417086", "11488393 25 18128273202711635703", "11578080 2 17321590040016393993", "12160290 23 18118668053329291953", "12707595 3 17470739801835935091", "12730499 353 18266752290178564953", "12788726 201 18048865587804573066", "13004483 165 17623001709369417142", "13134695 92 17178525911540464437", "133893 2 17832157029932627217", "13681431 1 17619063928332389513", "13911987 19 17618822091857612558", "14817 1 12601773512100054659", "14955137 171 18051963728273012354", "15906896 17 18189621720607749242", "16945 1 18125995203116799243", "17980427 23 17833792059947796219", "1813 80 16903298849889152566", "20101258 96 17689727780098596720", "20600515 1 16904694134571746846", "21285901 2 17558834141910502559", "21304303 282 17836884066659195220", "21524375 3 18408318878255438400", "22713019 5 17908964836351325575", "23419403 2 17329207503443330275", "23559900 14 17767114308007163861", "238 59 18198352766350337229", "298252 57 18343581819887263928", "35225 105 18339075024651303449", "3729539 64 17979944643381209950", "394222 165 18263917744194801281", "404807 78 17827046780278463439", "484985 159 15122129402031986004", "5845 1 10051366938963206913", "6442390 28 18411709802596975985", "6786 2 18269575908356181783", "7364860 26 18049440336107145777", "81228 2 17975969087737821057", "9841814 1 17541380133828122561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 556, 10, -2 }, { 515, 10, -2 }, { 191, 10, -2 }, { 341, 10, -2 }, { 438, 10, -2 }, { -55, 10, -2 }, { -941, 10, -2 }, { 107, 10, -2 }, { -259, 10, -2 }, { 96, 10, -2 }, { -36, 10, -2 }, { 155, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1062733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2478, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.43", "10 0.63", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.45", "4 -0.53", "5 0.71", "6 -0.14", "7 -0.14", "8 -0.14", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 donor", "1 4 donor", "5 1 5 6 9 10 rings", "6 6 9 11 16 17 18 rings", "6 7 12 14 19 21 23 rings", "6 8 13 15 20 22 24 rings" } } }, count { heavy-atom 24, 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 3 } } }