PC-Compounds ::= { { id { id cid 11020 }, 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 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 14, 16, 16 }, aid2 { 14, 10, 11, 15, 10, 15, 26, 11, 15, 27, 8, 9, 10, 11, 12, 13, 17, 14, 18, 19, 20, 21, 22, 23, 24, 25, 16, 28, 29 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -26017, 10, -4 }, { -2347, 10, -4 }, { -2611, 10, -4 }, { 34768, 10, -4 }, { 16502, 10, -4 }, { 16373, 10, -4 }, { -1769, 10, -4 }, { 255, 10, -3 }, { -17104, 10, -4 }, { 3734, 10, -4 }, { 3592, 10, -4 }, { -229, 10, -3 }, { -2773, 10, -4 }, { -22009, 10, -4 }, { 23409, 10, -4 }, { -24009, 10, -4 }, { 13511, 10, -4 }, { -21631, 10, -4 }, { -21477, 10, -4 }, { -1315, 10, -3 }, { 666, 10, -4 }, { 2327, 10, -4 }, { -13652, 10, -4 }, { 1019, 10, -4 }, { 719, 10, -4 }, { 20976, 10, -4 }, { 20753, 10, -4 }, { -27704, 10, -4 }, { -22903, 10, -4 } }, y { { -19775, 10, -4 }, { 97, 10, -3 }, { -2683, 10, -4 }, { -13756, 10, -4 }, { -5446, 10, -4 }, { -7265, 10, -4 }, { 5146, 10, -4 }, { 19873, 10, -4 }, { 4352, 10, -4 }, { -82, 10, -4 }, { -2074, 10, -4 }, { 25762, 10, -4 }, { 27895, 10, -4 }, { -9563, 10, -4 }, { -8991, 10, -4 }, { -14363, 10, -4 }, { 20601, 10, -4 }, { 7943, 10, -4 }, { 10612, 10, -4 }, { 25693, 10, -4 }, { 36323, 10, -4 }, { 21112, 10, -4 }, { 28897, 10, -4 }, { 38173, 10, -4 }, { 24339, 10, -4 }, { -7758, 10, -4 }, { -10918, 10, -4 }, { -24464, 10, -4 }, { -8375, 10, -4 } }, z { { -12806, 10, -4 }, { 23479, 10, -4 }, { -23336, 10, -4 }, { 87, 10, -3 }, { 12087, 10, -4 }, { -11299, 10, -4 }, { -401, 10, -4 }, { -1572, 10, -4 }, { -252, 10, -4 }, { 12831, 10, -4 }, { -12722, 10, -4 }, { -14769, 10, -4 }, { 10242, 10, -4 }, { 2369, 10, -4 }, { 561, 10, -4 }, { 14717, 10, -4 }, { -1416, 10, -4 }, { -9561, 10, -4 }, { 76, 10, -2 }, { -15955, 10, -4 }, { -15252, 10, -4 }, { -23516, 10, -4 }, { 10423, 10, -4 }, { 9462, 10, -4 }, { 19955, 10, -4 }, { 20914, 10, -4 }, { -1971, 10, -3 }, { 16238, 10, -4 }, { 23657, 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 "00002B0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 550438, 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 { 40636, 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 { "10702982 57 17321816457379276636", "12138202 97 17906442238933724636", "12326174 3 17757241023584571537", "12423570 1 10781610348293885704", "13024252 1 16444492073596889096", "13299463 15 15936693748005558515", "141345 1 17257099168566587833", "14617773 55 17823151037879687620", "14817 1 14456876239296309381", "16945 1 17917159303160184775", "23419403 2 17099490073999825864", "430814 3 11815335923336897926", "528886 8 15502372305505766631", "5845 1 11393051126879721477", "81228 2 18264492771532734009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30764, 10, -2 }, { 338, 10, -2 }, { 252, 10, -2 }, { 198, 10, -2 }, { 169, 10, -2 }, { 158, 10, -2 }, { -4, 10, -2 }, { -286, 10, -2 }, { -4, 10, -2 }, { -148, 10, -2 }, { 32, 10, -2 }, { 42, 10, -2 }, { 7, 10, -2 }, { -22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 625277, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1815, 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, 5, 16, 6, 9, 8, 3, 15, 17, 13, 12, 18, 7, 14, 4, 10, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.11", "10 0.57", "11 0.57", "14 -0.03", "15 0.69", "16 -0.3", "2 -0.57", "26 0.37", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.12", "9 0.14" } }, { 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 { 36, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 8 12 13 hydrophobe", "6 5 6 7 10 11 15 rings" } } }, count { heavy-atom 16, 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 5 } } }