PC-Compounds ::= { { id { id cid 22544 }, 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, 24, 25, 26 }, element { cl, n, n, c, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 11, 12, 13, 5, 11, 5, 6, 8, 7, 9, 14, 10, 15, 16, 17, 18, 10, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, 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, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -4644, 10, -3 }, { 33157, 10, -4 }, { 11194, 10, -4 }, { -9282, 10, -4 }, { -2506, 10, -4 }, { -22883, 10, -4 }, { -923, 10, -3 }, { -2246, 10, -4 }, { -29658, 10, -4 }, { -22831, 10, -4 }, { 19326, 10, -4 }, { 40814, 10, -4 }, { 40586, 10, -4 }, { -28226, 10, -4 }, { -4001, 10, -4 }, { 3123, 10, -4 }, { 4848, 10, -4 }, { -9251, 10, -4 }, { -27981, 10, -4 }, { 1542, 10, -3 }, { 42268, 10, -4 }, { 35642, 10, -4 }, { 50635, 10, -4 }, { 50943, 10, -4 }, { 3604, 10, -3 }, { 407, 10, -2 } }, y { { -3117, 10, -4 }, { -2819, 10, -4 }, { -818, 10, -4 }, { 10373, 10, -4 }, { -1219, 10, -4 }, { 9788, 10, -4 }, { -13391, 10, -4 }, { 23527, 10, -4 }, { -2388, 10, -4 }, { -13978, 10, -4 }, { -2696, 10, -4 }, { -5075, 10, -4 }, { 1813, 10, -4 }, { 1881, 10, -3 }, { -22474, 10, -4 }, { 25589, 10, -4 }, { 23576, 10, -4 }, { 31806, 10, -4 }, { -23534, 10, -4 }, { -4661, 10, -4 }, { 4378, 10, -4 }, { -12059, 10, -4 }, { -938, 10, -3 }, { -174, 10, -3 }, { -1856, 10, -4 }, { 12755, 10, -4 } }, z { { -5455, 10, -4 }, { -2279, 10, -4 }, { 7453, 10, -4 }, { 671, 10, -4 }, { 4354, 10, -4 }, { -237, 10, -3 }, { 5019, 10, -4 }, { -86, 10, -4 }, { -1717, 10, -4 }, { 1977, 10, -4 }, { -2466, 10, -4 }, { -14457, 10, -4 }, { 9356, 10, -4 }, { -5263, 10, -4 }, { 7895, 10, -4 }, { 9235, 10, -4 }, { -8425, 10, -4 }, { -1637, 10, -4 }, { 2532, 10, -4 }, { -12631, 10, -4 }, { -19778, 10, -4 }, { -21122, 10, -4 }, { -12241, 10, -4 }, { 9197, 10, -4 }, { 18618, 10, -4 }, { 9617, 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 "0000581000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 321629, 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 { "10465860 71 18335993037887621892", "12032990 46 18411985792789602003", "12251169 10 10303807666512951878", "13024252 1 17167868560497345899", "14115302 16 17968382337463223951", "14911166 2 18335131012714247751", "14943859 89 14779265319524266791", "14993402 34 18335136497192234351", "16945 1 18334563660340122795", "187816 3 18259985972339285779", "19422 9 13614244776238733086", "200 152 16773796970046754518", "20201158 50 18343585139791690006", "20279233 1 18202846565284435210", "20645476 183 17386010606280524011", "20645477 70 17060062510730649134", "20871999 31 18408604730130904125", "21029758 11 18342168990743813609", "21119208 17 17603304851483460422", "21293036 1 18261107474352474671", "21501502 16 18124881148698298818", "22213442 358 18268709583277011649", "22485316 2 17060335231952060951", "228727 97 18040719134392703208", "22926399 37 16805616883804358012", "23048698 100 16443067184205824914", "23402539 116 18339631283071985943", "23557571 272 18271805701269515600", "23559900 14 18410573990295750954", "2748010 2 17973717275698402539", "537710 114 18114180830506867645", "7364860 26 18054506073871001809", "77492 1 17385439904169031162", "81228 2 18338529529598336784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25944, 10, -2 }, { 779, 10, -2 }, { 155, 10, -2 }, { 95, 10, -2 }, { 318, 10, -2 }, { 77, 10, -2 }, { -16, 10, -2 }, { -169, 10, -2 }, { -187, 10, -2 }, { -68, 10, -2 }, { 6, 10, -2 }, { 85, 10, -2 }, { -12, 10, -2 }, { 39, 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 { 51842, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1555, 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 { 2, 3, 1, 4 } } } } }, 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 -0.18", "10 -0.15", "11 0.44", "12 0.37", "13 0.37", "14 0.15", "15 0.15", "19 0.15", "2 -0.79", "20 0.06", "3 -0.63", "4 -0.14", "5 0.18", "6 -0.15", "7 -0.15", "8 0.14", "9 0.18" } }, { 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 { "2", "3 2 3 11 cation", "6 4 5 6 7 9 10 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 } } }