PC-Compounds ::= { { id { id cid 6736 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10 }, aid2 { 3, 5, 11, 3, 4, 6, 7, 5, 8, 12, 9, 13, 10, 14, 15, 16, 17, 10, 18, 19 }, order { single, single, single, single, single, double, double, double, 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 }, conformers { { x { { -8227, 10, -4 }, { -2141, 10, -4 }, { 2707, 10, -4 }, { -16348, 10, -4 }, { -19786, 10, -4 }, { 7088, 10, -4 }, { 16377, 10, -4 }, { -25805, 10, -4 }, { 20793, 10, -4 }, { 25343, 10, -4 }, { -7776, 10, -4 }, { -29405, 10, -4 }, { 37, 10, -2 }, { 1993, 10, -3 }, { -24329, 10, -4 }, { -24324, 10, -4 }, { -36206, 10, -4 }, { 27957, 10, -4 }, { 36031, 10, -4 } }, y { { 17267, 10, -4 }, { -4196, 10, -4 }, { 8901, 10, -4 }, { -339, 10, -3 }, { 9932, 10, -4 }, { -14843, 10, -4 }, { 11895, 10, -4 }, { -14737, 10, -4 }, { -11999, 10, -4 }, { 1171, 10, -4 }, { 27363, 10, -4 }, { 14869, 10, -4 }, { -25165, 10, -4 }, { 22145, 10, -4 }, { -2097, 10, -3 }, { -20978, 10, -4 }, { -11313, 10, -4 }, { -20172, 10, -4 }, { 3152, 10, -4 } }, z { { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -3, 10, -4 }, { -8883, 10, -4 }, { 887, 10, -3 }, { 2, 10, -4 }, { 1, 10, -4 }, { -2, 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 "00001A5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 157555, 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 { 20389, 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 { "10857977 72 18339912813851642474", "11206711 2 18408325492483715828", "12423570 1 11255017041348591370", "12524768 44 18124880057845008631", "12897270 3 18410009952876898854", "14128692 85 18411987965879426086", "16945 1 18266740169010072548", "18185500 45 18265051319244838642", "19973954 147 18411139099916173644", "21040471 1 18050286959991929024", "23402655 69 18268412565668706477", "23552423 10 18260833687124643726", "241688 4 18408323259121989592", "2748010 2 18411134744682120652", "29004967 10 18337112366346717483", "369184 2 17168425965262885642", "5084963 1 18272374195613882634", "528886 8 18411132515604637017" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 346, 10, -2 }, { 179, 10, -2 }, { 61, 10, -2 }, { 17, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -71, 10, -2 }, { 0, 10, 0 }, { 24, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -1, 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 { 440256, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1112, 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 { "15", "1 0.03", "10 -0.15", "11 0.27", "12 0.15", "13 0.15", "14 0.15", "18 0.15", "19 0.15", "3 -0.15", "4 -0.18", "5 -0.3", "6 -0.15", "7 -0.15", "8 0.18", "9 -0.15" } }, { 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 { "4", "1 1 cation", "1 1 donor", "5 1 2 3 4 5 rings", "6 2 3 6 7 9 10 rings" } } }, count { heavy-atom 10, 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 } } }