PC-Compounds ::= { { id { id cid 22567113 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 2, 3, 8, 6, 6, 9, 8, 9, 10, 14, 15, 11, 12, 16, 13, 17, 13, 18, 19 }, order { single, double, single, single, double, single, single, single, double, single, single, double, 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 { { 23285, 10, -4 }, { 25186, 10, -4 }, { 34619, 10, -4 }, { 2222, 10, -4 }, { -6052, 10, -4 }, { -4116, 10, -4 }, { -1697, 10, -4 }, { 12098, 10, -4 }, { -9282, 10, -4 }, { -6955, 10, -4 }, { -22125, 10, -4 }, { -19799, 10, -4 }, { -27384, 10, -4 }, { 14749, 10, -4 }, { 13501, 10, -4 }, { -1169, 10, -4 }, { -28157, 10, -4 }, { -23895, 10, -4 }, { -37384, 10, -4 } }, y { { 4891, 10, -4 }, { 19136, 10, -4 }, { -384, 10, -3 }, { -22578, 10, -4 }, { -26212, 10, -4 }, { -18752, 10, -4 }, { 5055, 10, -4 }, { 2865, 10, -4 }, { -5503, 10, -4 }, { 17974, 10, -4 }, { -3144, 10, -4 }, { 20333, 10, -4 }, { 9775, 10, -4 }, { 1015, 10, -3 }, { -7091, 10, -4 }, { 26304, 10, -4 }, { -11272, 10, -4 }, { 30392, 10, -4 }, { 11614, 10, -4 } }, z { { -3288, 10, -4 }, { -5245, 10, -4 }, { -902, 10, -4 }, { -10468, 10, -4 }, { 9538, 10, -4 }, { -351, 10, -4 }, { 4972, 10, -4 }, { 10296, 10, -4 }, { -81, 10, -4 }, { 5123, 10, -4 }, { -4982, 10, -4 }, { 221, 10, -4 }, { -4833, 10, -4 }, { 18028, 10, -4 }, { 14579, 10, -4 }, { 903, 10, -3 }, { -8956, 10, -4 }, { 337, 10, -4 }, { -8651, 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 "015858C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 342401, 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 { 20379, 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 { "1 1 18265609875357038908", "100427 49 17257090896470014735", "12524768 44 17693640928948672049", "12716758 59 18339918315900115776", "15490181 8 18339654325582117272", "15775835 57 17967817115551516684", "161256 15 17257371272098556585", "16945 1 18187917417460429105", "19021347 11 18193553363677197803", "20645476 183 18040707078324544674", "20871998 184 18126293170752121879", "22802520 49 18198907092114773800", "23419403 2 14032610006916566633", "23552423 10 17978504239903555449", "23559900 14 18059566955059625536", "2748010 2 16753792786324961433", "5084963 1 18201716219558920664", "528862 383 17906452130380628569", "7364860 26 17768524989271476695", "81228 2 18050274066642434209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24293, 10, -2 }, { 39, 10, -1 }, { 254, 10, -2 }, { 91, 10, -2 }, { 191, 10, -2 }, { 121, 10, -2 }, { -7, 10, -2 }, { -168, 10, -2 }, { 86, 10, -2 }, { -29, 10, -2 }, { -5, 10, -2 }, { 8, 10, -2 }, { 16, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 495925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1418, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 9, 2, 8, 13, 11, 12, 7, 3, 6, 4, 5 } } } } }, 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 0.69", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.9", "3 -0.9", "4 -0.52", "5 -0.52", "6 0.91", "7 -0.14", "8 0.25", "9 0.13" } }, { 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 { 3, 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 { "4", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }