PC-Compounds ::= { { id { id cid 7809 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 3, 5, 7, 4, 6, 8, 4, 9, 10, 6, 11, 12, 13, 14, 15, 16, 17, 18 }, order { double, single, single, double, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -13949, 10, -4 }, { 13949, 10, -4 }, { -6975, 10, -4 }, { 6974, 10, -4 }, { -6975, 10, -4 }, { 6974, 10, -4 }, { -28862, 10, -4 }, { 28862, 10, -4 }, { -12296, 10, -4 }, { 12295, 10, -4 }, { -12295, 10, -4 }, { 12295, 10, -4 }, { -32815, 10, -4 }, { -32816, 10, -4 }, { -32614, 10, -4 }, { 32812, 10, -4 }, { 32813, 10, -4 }, { 32621, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 1208, 10, -3 }, { 12079, 10, -4 }, { -12079, 10, -4 }, { -12079, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 21556, 10, -4 }, { 21556, 10, -4 }, { -21556, 10, -4 }, { -21556, 10, -4 }, { -8803, 10, -4 }, { 8805, 10, -4 }, { -3, 10, -4 }, { -8801, 10, -4 }, { 8808, 10, -4 }, { -6, 10, -4 } }, z { { 2, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -16, 10, -4 }, { 15, 10, -4 }, { -16, 10, -4 }, { 15, 10, -4 }, { 5179, 10, -4 }, { 5174, 10, -4 }, { -10285, 10, -4 }, { -5191, 10, -4 }, { -518, 10, -3 }, { 10276, 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 "00001E8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 183608, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10857977 72 18409441518292367291", "14325111 11 18410856559639887008", "15310529 11 16588297285219127028", "16714656 1 18410857663646825286", "16945 1 18410855464423129094", "18185500 45 18410852178794357127", "21040471 1 18338516459875210951", "23235685 24 18410852165888310725", "23402655 69 18195509417314275261", "23552423 10 18260831548505399326", "2748010 2 18122343750733660262", "29004967 10 18333739004664464905", "5084963 1 18343864419966090521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 16464, 10, -2 }, { 343, 10, -2 }, { 135, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 "2019.06.18" }, value fval { 336136, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 91, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 -0.14", "10 0.15", "11 0.15", "12 0.15", "2 -0.14", "3 -0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 0.14", "8 0.14", "9 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "1", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 8, 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 } } }