PC-Compounds ::= { { id { id cid 5464381 }, 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, 34, 35, 36, 37 }, element { o, o, o, o, o, o, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 8, 9, 15, 22, 13, 30, 19, 23, 11, 21, 34, 8, 11, 13, 14, 10, 12, 17, 18, 12, 24, 16, 15, 25, 16, 27, 19, 26, 20, 28, 21, 21, 29, 31, 32, 33, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -292, 10, -3 }, { -44383, 10, -4 }, { -448, 10, -2 }, { 44074, 10, -4 }, { -21428, 10, -4 }, { 60144, 10, -4 }, { -23582, 10, -4 }, { -16618, 10, -4 }, { 4288, 10, -4 }, { 18928, 10, -4 }, { -15971, 10, -4 }, { -1261, 10, -4 }, { -37544, 10, -4 }, { -23597, 10, -4 }, { -37545, 10, -4 }, { -44501, 10, -4 }, { 24732, 10, -4 }, { 27038, 10, -4 }, { 38561, 10, -4 }, { 40863, 10, -4 }, { 46626, 10, -4 }, { -36661, 10, -4 }, { 45557, 10, -4 }, { 4397, 10, -4 }, { -17651, 10, -4 }, { 18628, 10, -4 }, { -55372, 10, -4 }, { 2292, 10, -3 }, { 4703, 10, -3 }, { -38933, 10, -4 }, { -30848, 10, -4 }, { -30413, 10, -4 }, { -43708, 10, -4 }, { 64076, 10, -4 }, { 35791, 10, -4 }, { 52064, 10, -4 }, { 50152, 10, -4 } }, y { { -3507, 10, -4 }, { -26613, 10, -4 }, { 20705, 10, -4 }, { -18434, 10, -4 }, { 32622, 10, -4 }, { 1385, 10, -4 }, { 9166, 10, -4 }, { -2849, 10, -4 }, { 8304, 10, -4 }, { 6458, 10, -4 }, { 21722, 10, -4 }, { 20479, 10, -4 }, { 9236, 10, -4 }, { -14897, 10, -4 }, { -14871, 10, -4 }, { -2831, 10, -4 }, { -5236, 10, -4 }, { 16395, 10, -4 }, { -6981, 10, -4 }, { 14651, 10, -4 }, { 2964, 10, -4 }, { -38548, 10, -4 }, { -29319, 10, -4 }, { 29685, 10, -4 }, { -23927, 10, -4 }, { -13072, 10, -4 }, { -2873, 10, -4 }, { 25542, 10, -4 }, { 22455, 10, -4 }, { 28404, 10, -4 }, { -3866, 10, -3 }, { -40217, 10, -4 }, { -46911, 10, -4 }, { 9258, 10, -4 }, { -32526, 10, -4 }, { -26515, 10, -4 }, { -37666, 10, -4 } }, z { { 891, 10, -4 }, { 187, 10, -3 }, { -2176, 10, -4 }, { -875, 10, -3 }, { -2589, 10, -4 }, { 2274, 10, -4 }, { -69, 10, -3 }, { 5, 10, -2 }, { -16, 10, -4 }, { 565, 10, -4 }, { -1562, 10, -4 }, { -1123, 10, -4 }, { -1029, 10, -4 }, { 1363, 10, -4 }, { 1026, 10, -4 }, { -169, 10, -4 }, { -4411, 10, -4 }, { 6102, 10, -4 }, { -385, 10, -3 }, { 6661, 10, -4 }, { 1684, 10, -4 }, { 308, 10, -3 }, { 347, 10, -4 }, { -1954, 10, -4 }, { 2278, 10, -4 }, { -8849, 10, -4 }, { -424, 10, -4 }, { 10285, 10, -4 }, { 11041, 10, -4 }, { -2717, 10, -4 }, { 12362, 10, -4 }, { -576, 10, -3 }, { 3629, 10, -4 }, { 6416, 10, -4 }, { 411, 10, -3 }, { 869, 10, -3 }, { -5017, 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 "0053613D00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 89573, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45701, 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 { "10319926 262 18340186528640094880", "10411042 1 18121218942587722547", "10616163 171 18411419518188777607", "1100329 8 17186723814523750723", "11186622 123 18333725802062383866", "11405975 8 18343022159746987760", "11552529 35 17702381934820886475", "11796584 16 18337669716179989850", "12107183 9 17763183544962730824", "12236239 1 17385723578327648928", "12403259 226 18412541015917841056", "13255334 9 18411986866547510102", "13583140 156 17917703660300564336", "14341114 176 18340774745448501612", "14790565 3 17834961867479853177", "14866123 147 17264136060570327656", "15042514 8 18408891741821359057", "15196674 1 18411418397201955990", "15352361 1 18338236093253595043", "17492 89 18410292527740348698", "17844677 252 18339368555680659464", "1813 80 17530966907813648213", "19141452 34 18410860949639990393", "19958102 18 18116421562580059543", "200 152 17489299767917708701", "21065198 57 18412262826553967624", "21065199 12 18342736351354042536", "21065201 7 18335413560815630032", "21267235 1 18336271236120692651", "21279426 13 18266739073999296701", "22122407 14 16128662985194495393", "221490 88 18413672413867690368", "23402539 116 18334851740407010860", "23557571 272 18341334465264672061", "23559900 14 18412540981895465888", "239999 70 18131639993763072230", "316301 35 18410007703079420570", "335352 9 18339080368129033885", "4073 2 18409450306175276050", "4214541 1 18411418397212856312", "5104073 3 18272088271204021818", "56633871 153 18267317593921809819", "59755656 215 18335415764619532687", "633830 44 16877952632635469332", "6433294 58 18339924805849498518", "67856867 119 18188213221039500316", "7399639 24 18198046174959196472", "77779 3 18411982468358333760", "7970288 3 18050566549911539823", "9709674 26 18411700997465372948" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43811, 10, -2 }, { 119, 10, -1 }, { 358, 10, -2 }, { 69, 10, -2 }, { 718, 10, -2 }, { 2, 10, 0 }, { 0, 10, 0 }, { 542, 10, -2 }, { -29, 10, -2 }, { -289, 10, -2 }, { -8, 10, -2 }, { 27, 10, -2 }, { 2, 10, -2 }, { 114, 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 { 967526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2354, 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 { 7, 4, 5, 12, 3, 8, 10, 1, 11, 2, 6, 9 } } } } }, 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 -0.16", "10 0.03", "11 0.47", "12 -0.14", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "34 0.45", "4 -0.36", "5 -0.57", "6 -0.53", "7 0.09", "8 0.08", "9 0.05" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 1 7 8 9 11 12 rings", "6 10 17 18 19 20 21 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 23, 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 25 } } }