PC-Compounds ::= { { id { id cid 4133 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 11 }, aid2 { 10, 11, 5, 16, 10, 5, 6, 10, 7, 8, 12, 9, 13, 9, 14, 15, 17, 18, 19 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, 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, 19 }, conformers { { x { { 21225, 10, -4 }, { -5276, 10, -4 }, { 1887, 10, -3 }, { -378, 10, -4 }, { -9503, 10, -4 }, { -491, 10, -3 }, { -23161, 10, -4 }, { -18568, 10, -4 }, { -27694, 10, -4 }, { 13923, 10, -4 }, { 3547, 10, -3 }, { 1926, 10, -4 }, { -30385, 10, -4 }, { -22104, 10, -4 }, { -38329, 10, -4 }, { -13004, 10, -4 }, { 38508, 10, -4 }, { 38988, 10, -4 }, { 39852, 10, -4 } }, y { { 8667, 10, -4 }, { -22538, 10, -4 }, { -12425, 10, -4 }, { 737, 10, -4 }, { -9641, 10, -4 }, { 13872, 10, -4 }, { -6885, 10, -4 }, { 16627, 10, -4 }, { 6249, 10, -4 }, { -1918, 10, -4 }, { 7256, 10, -4 }, { 22165, 10, -4 }, { -1487, 10, -3 }, { 26849, 10, -4 }, { 8395, 10, -4 }, { -28311, 10, -4 }, { -1135, 10, -4 }, { 5832, 10, -4 }, { 16444, 10, -4 } }, z { { -3113, 10, -4 }, { -2299, 10, -4 }, { 5802, 10, -4 }, { 824, 10, -4 }, { -1065, 10, -4 }, { 2058, 10, -4 }, { -1722, 10, -4 }, { 1401, 10, -4 }, { -49, 10, -3 }, { 1539, 10, -4 }, { -2935, 10, -4 }, { 3678, 10, -4 }, { -319, 10, -3 }, { 2393, 10, -4 }, { -993, 10, -4 }, { -3541, 10, -4 }, { -9262, 10, -4 }, { 7326, 10, -4 }, { -6919, 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 "0000102500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 311415, 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 { 15223, 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 { "12716758 59 18343306989404256142", "12897270 3 18411701027736060772", "13024252 1 14201392807165267797", "13380535 76 18411698777294666390", "14325111 11 18410575041718921056", "15775835 57 18336271154047166296", "16945 1 18339073908038927137", "20645464 45 17559937939862456626", "20871998 184 18129668641543093247", "21040471 1 18341044146907886603", "23402539 116 18271798059910422357", "23552423 10 18264767649550616587", "23559900 14 18272655675882956364", "241688 4 16466148909252812347", "2748010 2 18338800005063107693", "369184 2 16008742528548853985", "5084963 1 18058444292545397467", "528886 8 18411414012330581697", "6333449 129 18341893038641130952", "7364860 26 18270115696052408458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 434, 10, -2 }, { 18, 10, -1 }, { 65, 10, -2 }, { 275, 10, -2 }, { 44, 10, -2 }, { -1, 10, -2 }, { -116, 10, -2 }, { 38, 10, -2 }, { -49, 10, -2 }, { -1, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -31, 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 { 436305, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 119, 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, 4, 5, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "10 0.63", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.45", "2 -0.53", "3 -0.57", "4 0.09", "5 0.08", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 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 4 } } }