PC-Compounds ::= { { id { id cid 10638 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 11, 11, 12, 12, 13 }, aid2 { 9, 10, 4, 9, 16, 10, 17, 8, 19, 20, 7, 8, 9, 10, 11, 12, 13, 14, 13, 15, 18 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 5189, 10, -4 }, { -26748, 10, -4 }, { -15588, 10, -4 }, { -23881, 10, -4 }, { 26844, 10, -4 }, { 3799, 10, -4 }, { -4638, 10, -4 }, { 17684, 10, -4 }, { -1866, 10, -4 }, { -1928, 10, -3 }, { 789, 10, -4 }, { 23062, 10, -4 }, { 14633, 10, -4 }, { -5575, 10, -4 }, { 33824, 10, -4 }, { -20208, 10, -4 }, { -33824, 10, -4 }, { 18844, 10, -4 }, { 36791, 10, -4 }, { 23592, 10, -4 } }, y { { -26829, 10, -4 }, { 15887, 10, -4 }, { -17738, 10, -4 }, { -6823, 10, -4 }, { -12159, 10, -4 }, { -316, 10, -3 }, { 7946, 10, -4 }, { -1392, 10, -4 }, { -16782, 10, -4 }, { 614, 10, -3 }, { 20849, 10, -4 }, { 11482, 10, -4 }, { 2258, 10, -3 }, { 29656, 10, -4 }, { 13038, 10, -4 }, { -26772, 10, -4 }, { -8852, 10, -4 }, { 32592, 10, -4 }, { -10313, 10, -4 }, { -21721, 10, -4 } }, z { { 16, 10, -4 }, { -11, 10, -4 }, { 1, 10, -3 }, { -1, 10, -3 }, { -19, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { 5, 10, -4 }, { -5, 10, -4 }, { 15, 10, -4 }, { -4, 10, -4 }, { 14, 10, -4 }, { 23, 10, -4 }, { -8, 10, -4 }, { 19, 10, -4 }, { -16, 10, -4 }, { 22, 10, -4 }, { -15, 10, -4 }, { -17, 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 "0000298E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 499413, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42169, 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 { "10967382 1 18194682562050338948", "12423570 1 9615737511466083723", "13140716 1 18410855438700876528", "13380535 76 18123463049560631444", "16945 1 18410575084737003397", "193761 8 18194401314944193860", "19973954 147 18338518671762366821", "20588541 1 18192998110262940437", "21040471 1 18338517572414522688", "21501502 16 18338799042969457660", "2334 1 18338799017247113636", "23552423 10 18190461764713430700", "23559900 14 18270415996546453156", "241688 4 17185878289950148376", "2748010 2 18410293631229874068", "2897 32 18265333000300838788", "5084963 1 18130791204180855099", "528886 8 18339074887228225648", "66348 1 18410294760837901880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24085, 10, -2 }, { 33, 10, -1 }, { 273, 10, -2 }, { 58, 10, -2 }, { 15, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { -52, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 530956, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1281, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.37", "17 0.37", "18 0.15", "19 0.4", "2 -0.57", "20 0.4", "3 -0.43", "4 -0.43", "5 -0.9", "6 0.09", "7 0.09", "8 0.1", "9 0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "6 3 4 6 7 9 10 rings", "6 6 7 8 11 12 13 rings" } } }, count { heavy-atom 13, 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 6 } } }