PC-Compounds ::= { { id { id cid 14502 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7 }, aid2 { 2, 3, 8, 9, 4, 10, 11, 5, 12, 13, 6, 14, 15, 6, 16, 17, 7, 18, 19 }, order { 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 }, conformers { { x { { 18549, 10, -4 }, { 10579, 10, -4 }, { 10586, 10, -4 }, { -3058, 10, -4 }, { -3054, 10, -4 }, { -1059, 10, -3 }, { -23012, 10, -4 }, { 21218, 10, -4 }, { 27933, 10, -4 }, { 16296, 10, -4 }, { 9189, 10, -4 }, { 9199, 10, -4 }, { 16307, 10, -4 }, { -1675, 10, -4 }, { -8697, 10, -4 }, { -8689, 10, -4 }, { -1674, 10, -4 }, { -28235, 10, -4 }, { -28238, 10, -4 } }, y { { 4, 10, -4 }, { 12648, 10, -4 }, { -12646, 10, -4 }, { 1271, 10, -3 }, { -12713, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { 21481, 10, -4 }, { 13364, 10, -4 }, { -13366, 10, -4 }, { -21475, 10, -4 }, { 13585, 10, -4 }, { 21548, 10, -4 }, { -21551, 10, -4 }, { -1359, 10, -3 }, { -9271, 10, -4 }, { 9266, 10, -4 } }, z { { -386, 10, -4 }, { 286, 10, -3 }, { 2858, 10, -4 }, { -4061, 10, -4 }, { -4059, 10, -4 }, { -1128, 10, -4 }, { 3916, 10, -4 }, { -11026, 10, -4 }, { 5273, 10, -4 }, { -207, 10, -4 }, { 13724, 10, -4 }, { 13721, 10, -4 }, { -214, 10, -4 }, { -1491, 10, -3 }, { -854, 10, -4 }, { -847, 10, -4 }, { -14907, 10, -4 }, { 6035, 10, -4 }, { 6032, 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 "000038A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 7721, 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 { 5074, 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 { "16714656 1 18410863161321008830", "18185500 45 18340197608827555654", "20096714 4 18341613775535498594", "21040471 1 18195247942997512796", "23552423 10 17827650149219228558", "29004967 10 18113905956863236081" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 237, 10, -2 }, { 154, 10, -2 }, { 71, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 34, 10, -2 }, { -34, 10, -2 }, { -6, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 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 { 276746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 868, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "18 0.15", "19 0.15", "4 0.14", "5 0.14", "6 -0.28", "7 -0.3" } }, { 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 { 1, 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 { "1", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 7, 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 } } }