PC-Compounds ::= { { id { id cid 5897572 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 15, 31, 16, 32, 9, 10, 6, 11, 25, 12, 26, 9, 11, 13, 10, 12, 14, 15, 16, 21, 22, 17, 23, 18, 24, 19, 20, 19, 27, 20, 28, 29, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 21, rbottom 5, parity opposite, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 22, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { -63169, 10, -4 }, { 63752, 10, -4 }, { -36753, 10, -4 }, { 37747, 10, -4 }, { -6293, 10, -4 }, { 61, 10, -2 }, { -2961, 10, -3 }, { 29557, 10, -4 }, { -39674, 10, -4 }, { 40095, 10, -4 }, { -16824, 10, -4 }, { 17028, 10, -4 }, { -34033, 10, -4 }, { 33311, 10, -4 }, { -53772, 10, -4 }, { 53927, 10, -4 }, { -46896, 10, -4 }, { 4598, 10, -3 }, { -56798, 10, -4 }, { 56324, 10, -4 }, { -13913, 10, -4 }, { 14545, 10, -4 }, { -26966, 10, -4 }, { 25907, 10, -4 }, { -7643, 10, -4 }, { 7275, 10, -4 }, { -50191, 10, -4 }, { 48773, 10, -4 }, { -67014, 10, -4 }, { 66345, 10, -4 }, { -58584, 10, -4 }, { 59591, 10, -4 } }, y { { -11002, 10, -4 }, { 9232, 10, -4 }, { -1871, 10, -3 }, { 18292, 10, -4 }, { 3649, 10, -4 }, { -1656, 10, -4 }, { 1094, 10, -4 }, { -546, 10, -4 }, { -7892, 10, -4 }, { 7598, 10, -4 }, { -2898, 10, -4 }, { 4077, 10, -4 }, { 13696, 10, -4 }, { -13066, 10, -4 }, { -2905, 10, -4 }, { 1912, 10, -4 }, { 17367, 10, -4 }, { -17397, 10, -4 }, { 8944, 10, -4 }, { -9792, 10, -4 }, { -12429, 10, -4 }, { 13508, 10, -4 }, { 20373, 10, -4 }, { -19155, 10, -4 }, { 12575, 10, -4 }, { -10402, 10, -4 }, { 2681, 10, -3 }, { -26778, 10, -4 }, { 12612, 10, -4 }, { -13964, 10, -4 }, { -18967, 10, -4 }, { 17251, 10, -4 } }, z { { 1059, 10, -3 }, { 10871, 10, -4 }, { 9373, 10, -4 }, { 10244, 10, -4 }, { -8067, 10, -4 }, { -8011, 10, -4 }, { -219, 10, -3 }, { -2203, 10, -4 }, { 4389, 10, -4 }, { 472, 10, -3 }, { -2647, 10, -4 }, { -2362, 10, -4 }, { -7789, 10, -4 }, { -844, 10, -3 }, { 4594, 10, -4 }, { 4569, 10, -4 }, { -7152, 10, -4 }, { -8086, 10, -4 }, { -894, 10, -4 }, { -151, 10, -3 }, { 1692, 10, -4 }, { 2426, 10, -4 }, { -1259, 10, -3 }, { -13504, 10, -4 }, { -12652, 10, -4 }, { -12996, 10, -4 }, { -11349, 10, -4 }, { -1276, 10, -3 }, { -773, 10, -4 }, { -165, 10, -3 }, { 13778, 10, -4 }, { 14478, 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 "0059FD6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 441849, 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 { 42245, 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 { "10 15 18411410748719991360", "10354089 29 17846780724240603416", "11045977 3 18411136943694807040", "11089746 13 15482383223078637314", "11315181 36 17458347455329476285", "11545043 162 18334858307559751473", "12516196 113 18411419509604065789", "12616971 3 17132109134826042869", "12730499 353 18342741806548304766", "13167372 99 17346323643823334816", "13533116 47 16486978345856965614", "13675066 3 18411136943705382925", "1420 363 18407763629230944487", "14341114 176 18343868809770859060", "14933364 13 18411139130134133452", "15042514 8 18042699476043556195", "15188451 53 17894628205895578747", "15348495 7 18339079392606558976", "15475509 35 17677596585695935578", "17844677 252 18260836989849447749", "18222031 100 16660647370766851663", "19433438 28 18408885126933621157", "19489759 90 18113336397577657709", "20645477 70 17845653647259807102", "21033648 29 18201421563507199705", "21623969 137 18131073727193272910", "220451 1 16845851295609120566", "2297311 6 18187654574410583781", "2303208 19 18338245881230861807", "23402539 116 15068336796180130607", "23522609 53 15720539545661510741", "23559900 14 18408319982146481401", "239999 70 18409452466971470462", "2767999 5 15410891846952578811", "29717793 49 13912319062909213898", "300161 21 17203320118106500606", "3004659 81 17458355130309369110", "3383291 50 17749961076342684307", "351380 3 15791729710929651856", "3545911 37 18273495680526472996", "4073 2 18261115196735782890", "4214541 1 18260551100126034437", "5104073 3 18339643321817805208", "5364581 5 18120930865550186496", "5924683 9 18271522126154310135", "9995097 60 18341613698194549414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 1806, 10, -2 }, { 164, 10, -2 }, { 1, 10, 0 }, { 4, 10, -2 }, { 4, 10, -2 }, { -5, 10, -2 }, { 3, 10, -1 }, { -375, 10, -2 }, { -11, 10, -2 }, { -1, 10, -1 }, { 9, 10, -2 }, { 0, 10, 0 }, { 249, 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 { 808224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2049, 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, 31, 5, 32, 26, 25, 11, 38, 4, 35, 3, 6, 24, 22, 2, 27, 23, 28, 29, 17, 36, 21, 20, 18, 30, 12, 8, 15, 19, 37, 33, 7, 34, 14, 9, 10, 13, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 0.54", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 0.09", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "7 0.01", "8 0.01", "9 0.54" } }, { 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 { 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 { "8", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 93 } } }