PC-Compound ::= { id { id cid 3032391 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 11, 11, 11, 12 }, aid2 { 8, 8, 10, 11, 7, 12, 13, 9, 10, 9, 12, 10, 18, 19, 8, 9, 14, 15, 16, 17 }, order { double, single, single, single, 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 }, conformers { { x { { -3591, 10, -4 }, { -15066, 10, -4 }, { 2154, 10, -3 }, { -1852, 10, -4 }, { 2245, 10, -3 }, { -2478, 10, -3 }, { 8518, 10, -4 }, { -3902, 10, -4 }, { 942, 10, -3 }, { -135, 10, -2 }, { -28748, 10, -4 }, { 29511, 10, -4 }, { 2468, 10, -3 }, { -3396, 10, -3 }, { -29188, 10, -4 }, { -33951, 10, -4 }, { 40296, 10, -4 }, { -2391, 10, -3 }, { -34205, 10, -4 } }, y { { -29084, 10, -4 }, { -3679, 10, -4 }, { -948, 10, -3 }, { 16767, 10, -4 }, { 12738, 10, -4 }, { 18551, 10, -4 }, { -5203, 10, -4 }, { -12324, 10, -4 }, { 8504, 10, -4 }, { 1061, 10, -3 }, { -9043, 10, -4 }, { 1643, 10, -4 }, { -19094, 10, -4 }, { -5386, 10, -4 }, { -19933, 10, -4 }, { -5375, 10, -4 }, { 963, 10, -4 }, { 2866, 10, -3 }, { 14846, 10, -4 } }, z { { 8, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 5, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { -1, 10, -3 }, { -3, 10, -4 }, { -1, 10, -3 }, { 8897, 10, -4 }, { -18, 10, -4 }, { -8917, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -3, 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 "002E454700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 324997, 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 { 35641, 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 { "1 1 18194398883755399182", "11206711 2 18409729573322655285", "13380535 76 18264482880623808931", "14325111 11 18410575063294016800", "16945 1 18266459991224248580", "193761 8 17978509728671332135", "20510252 161 18272653462814217488", "20871998 184 18128261288007821278", "21040471 1 18410856564246064676", "2334 1 18410575076078438565", "23402539 116 18270103733972377503", "23402655 69 18268412561516170477", "23552423 10 18262803960422108198", "23559900 14 18271253729932660462", "2748010 2 18410013199866834909", "5084963 1 18202846551850803347", "528886 8 18338792308429056689", "66348 1 18409448085281733195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2259, 10, -1 }, { 373, 10, -2 }, { 25, 10, -1 }, { 59, 10, -2 }, { 52, 10, -2 }, { 11, 10, -1 }, { 0, 10, 0 }, { -64, 10, -2 }, { 0, 10, 0 }, { -106, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 5, 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 { 477028, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1289, 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 -0.38", "10 0.56", "11 0.3", "12 0.04", "13 0.27", "17 0.15", "18 0.4", "19 0.4", "2 -0.42", "3 0.03", "4 -0.57", "5 -0.57", "6 -0.85", "7 -0.24", "8 0.52", "9 0.35" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 3 donor", "1 6 donor", "3 3 5 12 cation", "4 2 4 6 10 cation", "5 3 5 7 9 12 rings", "6 2 4 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 8 } }