PC-Compounds ::= { { id { id cid 56973485 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 4, 5, 6, 16, 11, 12, 7, 29, 8, 11, 12, 13, 10, 11, 14, 12, 15, 17, 18, 19, 30, 20, 31, 21, 22, 23, 32, 24, 33, 20, 34, 35, 26, 36, 27, 37, 25, 38, 25, 39, 40, 28, 41, 28, 42, 43 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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, 39, 40, 41, 42, 43 }, conformers { { x { { 12881, 10, -4 }, { -1503, 10, -3 }, { -25971, 10, -4 }, { 12031, 10, -4 }, { 8182, 10, -4 }, { 6002, 10, -4 }, { -7187, 10, -4 }, { -9478, 10, -4 }, { -31382, 10, -4 }, { -34159, 10, -4 }, { -17637, 10, -4 }, { -23433, 10, -4 }, { 1091, 10, -4 }, { -41681, 10, -4 }, { -47281, 10, -4 }, { 29845, 10, -4 }, { 409, 10, -3 }, { 8184, 10, -4 }, { -54731, 10, -4 }, { -57526, 10, -4 }, { 38387, 10, -4 }, { 34675, 10, -4 }, { 14183, 10, -4 }, { 18277, 10, -4 }, { 21276, 10, -4 }, { 51758, 10, -4 }, { 48046, 10, -4 }, { 56587, 10, -4 }, { 12317, 10, -4 }, { -39744, 10, -4 }, { -49735, 10, -4 }, { -1349, 10, -4 }, { 5967, 10, -4 }, { -6272, 10, -3 }, { -67694, 10, -4 }, { 34817, 10, -4 }, { 28198, 10, -4 }, { 1652, 10, -3 }, { 23809, 10, -4 }, { 29138, 10, -4 }, { 58406, 10, -4 }, { 51803, 10, -4 }, { 66995, 10, -4 } }, y { { -19494, 10, -4 }, { -25891, 10, -4 }, { 25252, 10, -4 }, { -32564, 10, -4 }, { -17564, 10, -4 }, { -7872, 10, -4 }, { -3752, 10, -4 }, { 9186, 10, -4 }, { -9982, 10, -4 }, { 3372, 10, -4 }, { -14209, 10, -4 }, { 13526, 10, -4 }, { 19268, 10, -4 }, { -19467, 10, -4 }, { 7242, 10, -4 }, { -14515, 10, -4 }, { 26174, 10, -4 }, { 21991, 10, -4 }, { -15562, 10, -4 }, { -2232, 10, -4 }, { -19758, 10, -4 }, { -532, 10, -3 }, { 35804, 10, -4 }, { 31619, 10, -4 }, { 38526, 10, -4 }, { -15803, 10, -4 }, { -1366, 10, -4 }, { -6608, 10, -4 }, { -445, 10, -4 }, { -29922, 10, -4 }, { 17573, 10, -4 }, { 24167, 10, -4 }, { 16689, 10, -4 }, { -22921, 10, -4 }, { 794, 10, -4 }, { -26872, 10, -4 }, { -1097, 10, -4 }, { 4118, 10, -3 }, { 33728, 10, -4 }, { 46018, 10, -4 }, { -19869, 10, -4 }, { 5804, 10, -4 }, { -3522, 10, -4 } }, z { { -2465, 10, -4 }, { 7353, 10, -4 }, { -3885, 10, -4 }, { 3773, 10, -4 }, { -16055, 10, -4 }, { 767, 10, -3 }, { 4627, 10, -4 }, { 1889, 10, -4 }, { 1568, 10, -4 }, { -1357, 10, -4 }, { 4743, 10, -4 }, { -1324, 10, -4 }, { 1936, 10, -4 }, { 1499, 10, -4 }, { -4359, 10, -4 }, { -2, 10, -1 }, { 13678, 10, -4 }, { -9761, 10, -4 }, { -1497, 10, -4 }, { -4423, 10, -4 }, { 7702, 10, -4 }, { -1131, 10, -3 }, { 13723, 10, -4 }, { -9717, 10, -4 }, { 2026, 10, -4 }, { 8096, 10, -4 }, { -10917, 10, -4 }, { -1214, 10, -4 }, { 10919, 10, -4 }, { 3746, 10, -4 }, { -6674, 10, -4 }, { 22877, 10, -4 }, { -18993, 10, -4 }, { -1551, 10, -4 }, { -6754, 10, -4 }, { 15094, 10, -4 }, { -18935, 10, -4 }, { 22866, 10, -4 }, { -18822, 10, -4 }, { 2061, 10, -4 }, { 15662, 10, -4 }, { -18157, 10, -4 }, { -904, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036558AD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 793788, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45716, 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 { "10675989 125 16750424368419651069", "10906281 52 18267324082910135115", "10930396 42 18194091163373058928", "1100329 8 18340205305488532622", "11112241 14 16842737608035284616", "11115154 58 17199634457069823061", "11578080 2 16952218015893676637", "11963148 33 17544471316202187035", "12156800 1 16155640529363371780", "12166972 35 17968100789946855670", "12236239 1 17603585188315417338", "12422481 6 18051387855322264648", "12553582 1 18268170689746684200", "12788726 201 18339089177143413210", "13140716 1 18266468779096933067", "13402501 40 18411697707895009720", "140371 6 18272101473807245827", "14787075 74 18261395520339368178", "14790565 3 17331966019410040697", "14931854 50 18193021385682963092", "14955137 171 18060703887772145964", "15439362 3 18191864733003307925", "15927050 60 17838052968290068012", "167882 2 18192714664160400748", "17492 54 18188508959665391220", "17980427 23 17846509101560206593", "18336668 15 18187086139815697500", "19591789 44 18266462199185799735", "20642791 13 18057606469027777665", "20642791 178 18262252057219914189", "20715895 44 17320974240168499572", "20905425 154 17835820951000854678", "21033648 29 17274242964352119179", "22182313 1 18043228297775035989", "23352939 185 18343024376192725281", "23402539 116 18337947883604815974", "23419403 2 18116972520504878973", "23557571 272 18198908002869640030", "23559900 14 18337101363184103249", "3004659 81 18113338570857879474", "3178227 256 18263096448617905185", "3298306 158 17981047732379385744", "335352 9 18409726236950626805", "350125 39 18408608029146088261", "3680242 22 18262245391324786122", "463206 1 18199748218494386743", "469060 322 18268437832760608608", "484989 97 18118419550927516154", "5104073 3 18269004240505549011", "5265222 85 17401210470447179312", "532947 4 18197216060532767704", "57527585 103 17535791483401028826", "59755656 215 18265333004781039564", "6443956 14 18413388752299387360", "6669772 16 18053096508854736316", "6823239 73 18340193159394470552", "7364860 26 18341610473038230313", "9709674 26 18191866945274819259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55162, 10, -2 }, { 1078, 10, -2 }, { 43, 10, -1 }, { 11, 10, -1 }, { 314, 10, -2 }, { 337, 10, -2 }, { 4, 10, -2 }, { -607, 10, -2 }, { 138, 10, -2 }, { -257, 10, -2 }, { -79, 10, -2 }, { -75, 10, -2 }, { 29, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1217419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2956, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 8, 5, 4, 7, 6, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 1.45", "10 0.09", "11 0.47", "12 0.47", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 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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 } } }