PC-Compound ::= { id { id cid 7681 }, 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 }, element { n, 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, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 4, 5, 3, 11, 12, 6, 7, 13, 14, 15, 16, 17, 18, 8, 19, 9, 20, 10, 21, 10, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 19, 20, 21, 22, 23 }, conformers { { x { { -21358, 10, -4 }, { -12712, 10, -4 }, { 1551, 10, -4 }, { -1958, 10, -3 }, { -35354, 10, -4 }, { 8898, 10, -4 }, { 7451, 10, -4 }, { 22207, 10, -4 }, { 2076, 10, -3 }, { 28138, 10, -4 }, { -14053, 10, -4 }, { -15201, 10, -4 }, { -10134, 10, -4 }, { -20559, 10, -4 }, { -27244, 10, -4 }, { -418, 10, -2 }, { -38866, 10, -4 }, { -36758, 10, -4 }, { 4391, 10, -4 }, { 1933, 10, -4 }, { 27952, 10, -4 }, { 25393, 10, -4 }, { 38504, 10, -4 } }, y { { -1597, 10, -4 }, { -4225, 10, -4 }, { -2233, 10, -4 }, { 12137, 10, -4 }, { -4046, 10, -4 }, { -12933, 10, -4 }, { 10317, 10, -4 }, { -11074, 10, -4 }, { 12175, 10, -4 }, { 1479, 10, -4 }, { -14552, 10, -4 }, { 2208, 10, -4 }, { 13557, 10, -4 }, { 19546, 10, -4 }, { 1453, 10, -3 }, { -2641, 10, -4 }, { 2595, 10, -4 }, { -1441, 10, -3 }, { -2276, 10, -3 }, { 18726, 10, -4 }, { -194, 10, -2 }, { 21939, 10, -4 }, { 2924, 10, -4 } }, z { { -3284, 10, -4 }, { 8215, 10, -4 }, { 4212, 10, -4 }, { -7981, 10, -4 }, { 177, 10, -4 }, { -854, 10, -4 }, { 5553, 10, -4 }, { -4592, 10, -4 }, { 1814, 10, -4 }, { -3259, 10, -4 }, { 117, 10, -2 }, { 16768, 10, -4 }, { -13315, 10, -4 }, { 38, 10, -4 }, { -15468, 10, -4 }, { -8571, 10, -4 }, { 8159, 10, -4 }, { 3445, 10, -4 }, { -196, 10, -3 }, { 9666, 10, -4 }, { -8544, 10, -4 }, { 2893, 10, -4 }, { -6162, 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 "00001E0100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 302121, 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 { 10148, 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 { "12897270 3 18409444791242056453", "12932764 1 18260829276341073243", "14325111 11 18411136961064619321", "14390081 3 18113896052784702381", "15310529 11 18343015580099605295", "15775835 57 18272372030744630805", "16945 1 18410862066056927498", "17844478 74 18187940477482693689", "19973954 147 18335420136416094621", "20201158 50 18410013229937069011", "20645477 70 18271522010100333959", "21040471 1 18196935689536322536", "21293036 1 18342185487675800140", "23402539 116 17895181246995289015", "23402655 69 18342171146843555749", "23552423 10 18265337213648035842", "29004967 10 18272373048899845106", "5084963 1 18335142002818165808" } }, { 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 }, { 47, 10, -1 }, { 136, 10, -2 }, { 84, 10, -2 }, { 241, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { -14, 10, -2 }, { 7, 10, -1 }, { -43, 10, -2 }, { 9, 10, -2 }, { 12, 10, -2 }, { 6, 10, -2 }, { 43, 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 { 405156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1194, 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, 3, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 -0.81", "10 -0.15", "19 0.15", "2 0.41", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.14", "4 0.27", "5 0.27", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "2", "1 1 cation", "6 3 6 7 8 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 } }