PC-Compounds ::= { { id { id cid 6739916 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 9, 10, 17, 31, 21, 6, 9, 10, 13, 24, 8, 9, 11, 10, 12, 15, 22, 16, 23, 14, 25, 17, 18, 16, 26, 27, 19, 20, 28, 21, 29, 21, 30 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 25, right 14, rtop 17, rbottom 18, parity any, type planar } }, 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 }, conformers { { x { { 6486, 10, -4 }, { 21073, 10, -4 }, { -19543, 10, -4 }, { -6071, 10, -3 }, { 10287, 10, -4 }, { -2058, 10, -4 }, { 27411, 10, -4 }, { 31789, 10, -4 }, { 13303, 10, -4 }, { 20574, 10, -4 }, { 35761, 10, -4 }, { 44716, 10, -4 }, { -1174, 10, -3 }, { -23765, 10, -4 }, { 4891, 10, -3 }, { 53339, 10, -4 }, { -28307, 10, -4 }, { -32661, 10, -4 }, { -40445, 10, -4 }, { -44826, 10, -4 }, { -49594, 10, -4 }, { 32373, 10, -4 }, { 48132, 10, -4 }, { -5055, 10, -4 }, { -8273, 10, -4 }, { 55847, 10, -4 }, { 63621, 10, -4 }, { -29338, 10, -4 }, { -43934, 10, -4 }, { -5146, 10, -3 }, { -11455, 10, -4 } }, y { { 18197, 10, -4 }, { -25894, 10, -4 }, { 9096, 10, -4 }, { 9365, 10, -4 }, { -4977, 10, -4 }, { -8968, 10, -4 }, { 788, 10, -3 }, { -535, 10, -3 }, { 8162, 10, -4 }, { -13816, 10, -4 }, { 18236, 10, -4 }, { -8834, 10, -4 }, { -12405, 10, -4 }, { -6821, 10, -4 }, { 14913, 10, -4 }, { 1524, 10, -4 }, { 4422, 10, -4 }, { -12135, 10, -4 }, { 9838, 10, -4 }, { -6932, 10, -4 }, { 4498, 10, -4 }, { 28525, 10, -4 }, { -19115, 10, -4 }, { -4818, 10, -4 }, { -20185, 10, -4 }, { 22751, 10, -4 }, { -75, 10, -3 }, { -20492, 10, -4 }, { 18178, 10, -4 }, { -10862, 10, -4 }, { 11772, 10, -4 } }, z { { -3982, 10, -4 }, { -5016, 10, -4 }, { -1689, 10, -3 }, { 6735, 10, -4 }, { -5652, 10, -4 }, { -9666, 10, -4 }, { 801, 10, -4 }, { 487, 10, -4 }, { -3225, 10, -4 }, { -374, 10, -3 }, { 4443, 10, -4 }, { 3803, 10, -4 }, { -755, 10, -4 }, { 852, 10, -4 }, { 7835, 10, -4 }, { 7519, 10, -4 }, { -7313, 10, -4 }, { 1111, 10, -3 }, { -5476, 10, -4 }, { 1317, 10, -3 }, { 4962, 10, -4 }, { 4693, 10, -4 }, { 3568, 10, -4 }, { -18424, 10, -4 }, { 6, 10, -1 }, { 10767, 10, -4 }, { 10214, 10, -4 }, { 17197, 10, -4 }, { -11462, 10, -4 }, { 20786, 10, -4 }, { -12196, 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 "0066D7CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 715539, 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 { 40702, 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 { "10 15 18260260897876297520", "10498660 4 13686028557416404171", "11089746 13 17274816969698851704", "12236239 1 17060335206530293391", "12507557 5 18341335560961270361", "12507560 40 18334293149824166095", "12596602 18 17418093243424772811", "12633257 1 17895477024271059185", "13583140 156 17024281150919398980", "13631057 29 17559377262406444295", "13675066 3 18260264166045313358", "14341114 176 18113337509620837432", "14350574 20 9079113367149353907", "14386348 63 18187647981377132791", "14790565 3 17832430070253471004", "15188451 53 17023471979497973835", "15196674 1 18411698819964465614", "16988056 13 13168467328869000435", "17870717 6 11167945779521902489", "1813 80 15574714690203789070", "18785283 64 18043537315928980308", "19784866 170 18408321094864472316", "19784866 240 12829485935298713299", "19784866 9 18343863325160854450", "20157964 124 18201158759296247183", "20739085 24 18335144219739053220", "20871999 31 12247685967658609859", "21033648 29 18340187644503968408", "21065199 12 18333734606781672427", "22122407 14 17775298170447240945", "22646028 1 13406791129443112435", "22854114 59 18411419531094499103", "23559900 14 17896048649874386943", "26918003 58 18407761439003345553", "351380 3 13767925728065814641", "3545911 37 18411141324809485747", "4028521 119 12175626170165133501", "5104073 3 18337386140473570722", "542803 24 16988844981856266947", "5924683 9 18265051517352002323", "602551 16 16877665690249612010", "633830 44 17845934143163231188", "8272917 22 18131072593543472454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39873, 10, -2 }, { 124, 10, -1 }, { 184, 10, -2 }, { 107, 10, -2 }, { 422, 10, -2 }, { 26, 10, -2 }, { -1, 10, -2 }, { -307, 10, -2 }, { 466, 10, -2 }, { -111, 10, -2 }, { -1, 10, -1 }, { 7, 10, -1 }, { -2, 10, -2 }, { 97, 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 { 887427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2121, 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 "2012.02.08" }, value ivec { 1, 2, 5, 7, 4, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.05", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.14", "21 0.54", "22 0.15", "23 0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "4 -0.57", "5 -0.1", "6 -0.52", "7 0.09", "8 0.09", "9 0.54" } }, { 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 { 22, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 14 17 18 19 20 21 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 12 } } }