PC-Compounds ::= { { id { id cid 65326234 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 5, 7, 12, 15, 5, 6, 16, 17, 18, 19, 9, 20, 21, 8, 22, 23, 10, 11, 24, 25, 26, 12, 27, 13, 14, 14, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 764, 10, -4 }, { 15982, 10, -4 }, { -37482, 10, -4 }, { 38945, 10, -4 }, { 28991, 10, -4 }, { 53162, 10, -4 }, { 6223, 10, -4 }, { -7256, 10, -4 }, { 63007, 10, -4 }, { -16158, 10, -4 }, { -10992, 10, -4 }, { -28794, 10, -4 }, { -23629, 10, -4 }, { -32529, 10, -4 }, { -50235, 10, -4 }, { 38474, 10, -4 }, { 35944, 10, -4 }, { 31595, 10, -4 }, { 29151, 10, -4 }, { 53524, 10, -4 }, { 56232, 10, -4 }, { 8657, 10, -4 }, { 6259, 10, -4 }, { 63122, 10, -4 }, { 73126, 10, -4 }, { 60403, 10, -4 }, { -13355, 10, -4 }, { -26707, 10, -4 }, { -42178, 10, -4 }, { -55845, 10, -4 }, { -49312, 10, -4 }, { -55961, 10, -4 } }, y { { 29514, 10, -4 }, { -788, 10, -4 }, { -17318, 10, -4 }, { -3824, 10, -4 }, { -2674, 10, -4 }, { -6032, 10, -4 }, { 548, 10, -4 }, { 2506, 10, -4 }, { -7606, 10, -4 }, { -8233, 10, -4 }, { 14636, 10, -4 }, { -6843, 10, -4 }, { 16028, 10, -4 }, { 5288, 10, -4 }, { -152, 10, -2 }, { 5241, 10, -4 }, { -12077, 10, -4 }, { 585, 10, -3 }, { -1181, 10, -3 }, { -15011, 10, -4 }, { 2429, 10, -4 }, { 8896, 10, -4 }, { -8512, 10, -4 }, { 1331, 10, -4 }, { -916, 10, -3 }, { -16206, 10, -4 }, { -17747, 10, -4 }, { 25408, 10, -4 }, { 7055, 10, -4 }, { -24557, 10, -4 }, { -13078, 10, -4 }, { -7502, 10, -4 } }, z { { -393, 10, -4 }, { 1744, 10, -4 }, { 41, 10, -4 }, { -4318, 10, -4 }, { 7138, 10, -4 }, { 77, 10, -3 }, { 11991, 10, -4 }, { 5696, 10, -4 }, { -10708, 10, -4 }, { 5742, 10, -4 }, { -9, 10, -3 }, { 0, 10, 0 }, { -583, 10, -3 }, { -5784, 10, -4 }, { -6001, 10, -4 }, { -10482, 10, -4 }, { -10897, 10, -4 }, { 13522, 10, -4 }, { 13196, 10, -4 }, { 7049, 10, -4 }, { 7028, 10, -4 }, { 18674, 10, -4 }, { 18187, 10, -4 }, { -17028, 10, -4 }, { -6837, 10, -4 }, { -1696, 10, -3 }, { 102, 10, -2 }, { -10382, 10, -4 }, { -10413, 10, -4 }, { -5071, 10, -4 }, { -16707, 10, -4 }, { -719, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E4CC9A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 37113, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "12251169 10 11959730486161077843", "12916754 54 18272093790527367784", "13288520 33 18342177764929079863", "14178000 29 18270676601268808279", "14251718 22 18410857664385453022", "14350574 20 17846781819489016426", "14455015 7 16988848259380790926", "15501527 24 17748826332364396362", "17870717 6 18340774753864311286", "187816 3 17894348890786167411", "19784866 240 18130510833485694387", "200 152 18113620079877343234", "20300324 65 18334298630693208392", "20374829 77 18412539907684020130", "20871999 31 18260822679360847445", "21267235 1 18336266838628394243", "212916 134 8502376590130023188", "21426921 1 18338798901415242212", "21637258 2 17203600519362849999", "2297311 6 18412832369524528198", "23402539 116 18335699412675102100", "23403322 49 18342458110593265574", "23557571 272 18341899554338575748", "23559900 14 18410003364872236232", "2748010 2 17971729298757208221", "2916195 48 11674883316220969278", "5706482 22 10159693599450148401", "7364860 26 18123463049682574593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3029, 10, -1 }, { 1134, 10, -2 }, { 217, 10, -2 }, { 95, 10, -2 }, { 1563, 10, -2 }, { 177, 10, -2 }, { 4, 10, -2 }, { -765, 10, -2 }, { -423, 10, -2 }, { -191, 10, -2 }, { -24, 10, -2 }, { 4, 10, -1 }, { -6, 10, -2 }, { 23, 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 { 590483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1872, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 11, 24, 13, 26, 3, 49, 17, 48, 14, 23, 47, 16, 50, 10, 43, 27, 20, 25, 38, 46, 15, 31, 52, 21, 12, 19, 39, 9, 6, 30, 33, 8, 2, 32, 40, 4, 41, 51, 5, 28, 35, 34, 18, 29, 7, 22, 44, 37, 36, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.11", "10 -0.15", "11 0.11", "12 0.08", "13 -0.15", "14 -0.15", "15 0.28", "2 -0.56", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "5 0.28", "7 0.42", "8 -0.14" } }, { 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 { 6, 10, 0 } }, { 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 15, 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 } } }