PC-Compounds ::= { { id { id cid 23185250 }, 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, 27, 28, 29, 30, 31, 32, 33 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20 }, aid2 { 18, 5, 5, 8, 10, 23, 13, 18, 32, 33, 8, 9, 11, 12, 18, 21, 22, 13, 16, 14, 24, 15, 25, 17, 15, 26, 27, 19, 28, 20, 29, 20, 30, 31 }, order { double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -28784, 10, -4 }, { 20278, 10, -4 }, { 20565, 10, -4 }, { 1498, 10, -4 }, { 21813, 10, -4 }, { -27608, 10, -4 }, { -22431, 10, -4 }, { -10068, 10, -4 }, { -23841, 10, -4 }, { 15124, 10, -4 }, { -33749, 10, -4 }, { -9025, 10, -4 }, { 25084, 10, -4 }, { -32705, 10, -4 }, { -20343, 10, -4 }, { 18603, 10, -4 }, { 3852, 10, -3 }, { -2697, 10, -3 }, { 32041, 10, -4 }, { 41998, 10, -4 }, { -31998, 10, -4 }, { -14904, 10, -4 }, { -356, 10, -4 }, { -43454, 10, -4 }, { 406, 10, -4 }, { -4152, 10, -3 }, { -19545, 10, -4 }, { 11098, 10, -4 }, { 46397, 10, -4 }, { 34753, 10, -4 }, { 5246, 10, -3 }, { -29635, 10, -4 }, { -26098, 10, -4 } }, y { { -19726, 10, -4 }, { -18572, 10, -4 }, { -27418, 10, -4 }, { 696, 10, -4 }, { -17601, 10, -4 }, { -32041, 10, -4 }, { 4473, 10, -4 }, { 8531, 10, -4 }, { -8253, 10, -4 }, { 398, 10, -3 }, { 12343, 10, -4 }, { 20459, 10, -4 }, { -4907, 10, -4 }, { 2427, 10, -3 }, { 28328, 10, -4 }, { 16359, 10, -4 }, { -1414, 10, -4 }, { -20324, 10, -4 }, { 19851, 10, -4 }, { 10965, 10, -4 }, { -7232, 10, -4 }, { -10314, 10, -4 }, { -9281, 10, -4 }, { 9299, 10, -4 }, { 23761, 10, -4 }, { 30387, 10, -4 }, { 37584, 10, -4 }, { 23395, 10, -4 }, { -8236, 10, -4 }, { 29463, 10, -4 }, { 1368, 10, -3 }, { -40882, 10, -4 }, { -32305, 10, -4 } }, z { { 876, 10, -3 }, { 19368, 10, -4 }, { -721, 10, -4 }, { -1371, 10, -4 }, { 6968, 10, -4 }, { -10609, 10, -4 }, { -434, 10, -3 }, { 688, 10, -4 }, { -12041, 10, -4 }, { -2628, 10, -4 }, { -2209, 10, -4 }, { 7846, 10, -4 }, { 1425, 10, -4 }, { 4949, 10, -4 }, { 9977, 10, -4 }, { -8036, 10, -4 }, { 69, 10, -4 }, { -3369, 10, -4 }, { -9389, 10, -4 }, { -5337, 10, -4 }, { -19331, 10, -4 }, { -18052, 10, -4 }, { -1633, 10, -4 }, { -604, 10, -3 }, { 1211, 10, -3 }, { 6627, 10, -4 }, { 15603, 10, -4 }, { -11533, 10, -4 }, { 3178, 10, -4 }, { -13656, 10, -4 }, { -6406, 10, -4 }, { -6063, 10, -4 }, { -20643, 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 "0161C76200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 753995, 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 { 45752, 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 { "10616163 171 18412547617166342223", "114674 6 16893972809490419315", "12553582 1 18125995207897511519", "12788726 201 18343575253441541399", "13032168 30 18263082278666304776", "13538477 17 18412824668379550324", "13583140 156 17749400208989243681", "14081887 123 18271791467246379912", "14178342 30 18337940213103922770", "14787075 74 17763180645701874852", "15279307 12 18337394846314068256", "15375462 189 18266181819330810651", "15420108 30 15752878098470007793", "15442244 35 18194401083121500420", "15669948 3 18201714033636870933", "16752209 62 18059563698709660695", "17492 89 18410014299532268387", "20442098 301 18411981338618463090", "20645476 183 18338800005464482573", "23493267 7 18059305283127668356", "23557571 272 17846498136450995536", "23558518 356 18187660149151481290", "23559900 14 17773035242019460452", "23598288 3 18272089422344921221", "23598291 2 18264203621533725102", "23728640 28 18271237210734357939", "2871803 45 18191862542516869463", "3312278 4 18411701014766782381", "34934 24 18409166571782529956", "352729 6 18198906907858473869", "474 4 18113627793776348164", "7097593 13 18264766550170591346", "74978 22 18265620891990370724", "7832392 63 18338521816090020628", "9709674 26 18201443532111476942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37904, 10, -2 }, { 722, 10, -2 }, { 351, 10, -2 }, { 113, 10, -2 }, { 292, 10, -2 }, { 134, 10, -2 }, { -21, 10, -2 }, { -51, 10, -2 }, { 74, 10, -2 }, { -24, 10, -1 }, { -35, 10, -2 }, { 6, 10, -2 }, { 25, 10, -2 }, { -186, 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 { 811758, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2083, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 11, 83, 60, 71, 57, 70, 64, 85, 10, 34, 75, 73, 77, 63, 46, 86, 42, 53, 62, 81, 24, 13, 84, 18, 72, 14, 68, 31, 47, 3, 2, 58, 20, 27, 78, 5, 52, 59, 56, 39, 26, 43, 6, 21, 41, 54, 35, 44, 30, 76, 67, 40, 80, 15, 7, 74, 82, 51, 29, 28, 50, 16, 12, 65, 49, 9, 17, 36, 79, 19, 66, 23, 61, 37, 45, 33, 22, 4, 25, 48, 38, 55, 32, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.1", "11 -0.15", "12 -0.15", "13 0.13", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.52", "20 -0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.37", "33 0.37", "4 -0.6", "5 0.91", "6 -0.8", "7 -0.14", "8 0.1", "9 0.2" } }, { 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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "6 10 13 16 17 19 20 rings", "6 7 8 11 12 14 15 rings" } } }, count { heavy-atom 20, 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 2 } } }