PC-Compounds ::= { { id { id cid 2406 }, 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 }, element { cl, cl, cl, cl, s, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 14, 15, 16, 17, 8, 9, 10, 24, 11, 25, 10, 12, 11, 13, 14, 15, 16, 20, 17, 21, 18, 19, 18, 19, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, 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, 24, 25 }, conformers { { x { { 48837, 10, -4 }, { -48839, 10, -4 }, { 22793, 10, -4 }, { -22795, 10, -4 }, { -1, 10, -4 }, { 25238, 10, -4 }, { -25241, 10, -4 }, { 13605, 10, -4 }, { -13589, 10, -4 }, { 24619, 10, -4 }, { -24621, 10, -4 }, { 1304, 10, -3 }, { -13043, 10, -4 }, { 35066, 10, -4 }, { -35068, 10, -4 }, { 23488, 10, -4 }, { -23489, 10, -4 }, { 345, 10, -2 }, { -34502, 10, -4 }, { 4538, 10, -4 }, { -4543, 10, -4 }, { 42642, 10, -4 }, { -42643, 10, -4 }, { 17154, 10, -4 }, { -17157, 10, -4 } }, y { { -14513, 10, -4 }, { 14514, 10, -4 }, { 28289, 10, -4 }, { -28289, 10, -4 }, { 0, 10, 0 }, { -16692, 10, -4 }, { 16691, 10, -4 }, { 2337, 10, -4 }, { -2335, 10, -4 }, { -6224, 10, -4 }, { 6223, 10, -4 }, { 13008, 10, -4 }, { -13008, 10, -4 }, { -4114, 10, -4 }, { 4113, 10, -4 }, { 1512, 10, -3 }, { -15119, 10, -4 }, { 6557, 10, -4 }, { -6558, 10, -4 }, { 19801, 10, -4 }, { -19805, 10, -4 }, { 8218, 10, -4 }, { -8218, 10, -4 }, { -1665, 10, -3 }, { 16651, 10, -4 } }, z { { -1118, 10, -4 }, { -1119, 10, -4 }, { -20819, 10, -4 }, { -20821, 10, -4 }, { 19566, 10, -4 }, { 16922, 10, -4 }, { 16922, 10, -4 }, { 8203, 10, -4 }, { 8218, 10, -4 }, { 8169, 10, -4 }, { 8169, 10, -4 }, { -762, 10, -4 }, { -761, 10, -4 }, { -83, 10, -3 }, { -83, 10, -3 }, { -976, 10, -3 }, { -9761, 10, -4 }, { -9794, 10, -4 }, { -9794, 10, -4 }, { -778, 10, -4 }, { -781, 10, -4 }, { -16818, 10, -4 }, { -16818, 10, -4 }, { 22334, 10, -4 }, { 22336, 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 "0000096600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 436407, 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 { 20298, 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 { "10366900 7 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}, { -269, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 790767, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2317, 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, 2, 9, 13, 14, 6, 7, 8, 15, 4, 10, 12, 5, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 0.18", "15 0.18", "16 0.18", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.45", "25 0.45", "3 -0.18", "4 -0.18", "5 -0.2", "6 -0.53", "7 -0.53", "8 0.1", "9 0.1" } }, { 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 { "4", "1 6 donor", "1 7 donor", "6 8 10 12 14 16 18 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 19, 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 5 } } }