PC-Compounds ::= { { id { id cid 68108 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 10, 11 }, aid2 { 8, 11, 8, 4, 5, 7, 6, 8, 9, 12, 10, 13, 11, 14, 10, 15, 16, 17 }, order { single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -23479, 10, -4 }, { -16796, 10, -4 }, { 3324, 10, -4 }, { 259, 10, -4 }, { 16709, 10, -4 }, { 10523, 10, -4 }, { -7456, 10, -4 }, { -1389, 10, -3 }, { 2693, 10, -3 }, { 23841, 10, -4 }, { -19965, 10, -4 }, { 19312, 10, -4 }, { 8357, 10, -4 }, { -5266, 10, -4 }, { 37309, 10, -4 }, { 31818, 10, -4 }, { -28804, 10, -4 } }, y { { 602, 10, -4 }, { -21068, 10, -4 }, { 899, 10, -3 }, { -4665, 10, -4 }, { 13068, 10, -4 }, { -14178, 10, -4 }, { 18734, 10, -4 }, { -9171, 10, -4 }, { 3568, 10, -4 }, { -10024, 10, -4 }, { 14143, 10, -4 }, { 23626, 10, -4 }, { -24826, 10, -4 }, { 29339, 10, -4 }, { 6772, 10, -4 }, { -17396, 10, -4 }, { 20355, 10, -4 } }, z { { -4, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { 4, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { -11, 10, -4 }, { 7, 10, -4 }, { 9, 10, -4 }, { -5, 10, -4 }, { 5, 10, -4 }, { 1, 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 "00010A0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 348715, 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 { 15249, 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 { "12423570 1 10042449186929416170", "12524768 44 18340772541739797854", "12897270 3 18411138082066868932", "16945 1 18410855434511468740", "18185500 45 18267022941040565375", "193761 8 18338797926314994372", "19973954 147 18410577301087795228", "20871998 184 18201440306670373071", "21040471 1 18266740182063889924", "21501502 16 18410855460386676628", "23552423 10 18260832643574119900", "23559900 14 18199476464073249998", "241688 4 18266177412382966417", "2748010 2 18195243540677049052", "5084963 1 17914325788691537513", "528886 8 18411414033583774650", "66348 1 18411135874305979148" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 341, 10, -2 }, { 207, 10, -2 }, { 6, 10, -1 }, { 65, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { -6, 10, -1 }, { 0, 10, 0 }, { 3, 10, -2 }, { -2, 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 { 470917, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 115, 10, 0 } } } } }, 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 { "17", "1 -0.23", "10 -0.15", "11 -0.07", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "3 0.03", "4 0.09", "5 -0.15", "6 -0.15", "7 -0.18", "8 0.63", "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 { "3", "1 2 acceptor", "6 1 3 4 7 8 11 rings", "6 3 4 5 6 9 10 rings" } } }, count { heavy-atom 11, 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 } } }