PC-Compounds ::= { { id { id cid 8461 }, 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, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13 }, aid2 { 5, 5, 6, 6, 8, 10, 8, 11, 13, 9, 10, 14, 12, 12, 15, 16, 17, 18, 19 }, order { single, double, single, double, single, single, double, single, single, single, double, 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 { { 1905, 10, -3 }, { 32733, 10, -4 }, { -36846, 10, -4 }, { -28498, 10, -4 }, { 21155, 10, -4 }, { -27049, 10, -4 }, { 11879, 10, -4 }, { 10032, 10, -4 }, { -2867, 10, -4 }, { -13916, 10, -4 }, { 83, 10, -3 }, { -12066, 10, -4 }, { 25562, 10, -4 }, { -4347, 10, -4 }, { 2074, 10, -4 }, { -20437, 10, -4 }, { 31127, 10, -4 }, { 31131, 10, -4 }, { 24886, 10, -4 } }, y { { -2319, 10, -3 }, { -6023, 10, -4 }, { 3675, 10, -4 }, { -16628, 10, -4 }, { -10831, 10, -4 }, { -4165, 10, -4 }, { 1186, 10, -3 }, { -1966, 10, -4 }, { -7279, 10, -4 }, { 1236, 10, -4 }, { 20374, 10, -4 }, { 15062, 10, -4 }, { 17876, 10, -4 }, { -18053, 10, -4 }, { 31172, 10, -4 }, { 21996, 10, -4 }, { 15414, 10, -4 }, { 15417, 10, -4 }, { 28835, 10, -4 } }, z { { 6, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 9106, 10, -4 }, { -9101, 10, -4 }, { 2, 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 "0000210D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 484861, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35686, 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 { "10967382 1 18410573980935631111", "11471102 20 18410288138177848557", "12932764 1 17385713691185897761", "13380535 76 18191020321010182402", "14128692 85 18411423886354919564", "14251717 144 18267296706624949791", "14325111 11 18338799038832836837", "161256 15 18409727348566726692", "16945 1 18338517417721717092", "17990270 104 18336263560718703147", "19021347 11 18266458908818624028", "193761 8 18266741281549533696", "20201158 50 18408321072999505435", "20645477 70 18412541033567085495", "20871998 184 17913481351024229454", "20871998 22 18270688545525600102", "21501502 16 18411142394045709696", "23402655 69 18341319068745919757", "23463225 33 18411138017436683076", "23552423 10 18334860514956598708", "23559900 14 17404858160623174206", "241688 4 18263926540330047120", "2748010 2 18337954605106853701", "528886 8 18267298918585913184", "53812653 166 18199747131772988152", "63268167 104 18340209686602821745", "7364860 26 18343021107817674920", "8809292 202 18259990383133834819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23409, 10, -2 }, { 472, 10, -2 }, { 22, 10, -1 }, { 57, 10, -2 }, { 199, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 102, 10, -2 }, { 0, 10, 0 }, { -96, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 495388, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1323, 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 "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 { "16", "1 -0.52", "10 0.13", "11 -0.15", "12 -0.15", "13 0.14", "14 0.15", "15 0.15", "16 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 0.91", "6 0.91", "7 -0.14", "8 0.13", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "7", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "6 7 8 9 10 11 12 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 } } }