PC-Compounds ::= { { id { id cid 53223394 }, 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 }, element { f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 18, 18, 18 }, aid2 { 13, 11, 18, 17, 28, 17, 7, 16, 7, 8, 10, 9, 11, 19, 14, 17, 12, 20, 13, 13, 21, 15, 22, 16, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 42252, 10, -4 }, { 33489, 10, -4 }, { -26224, 10, -4 }, { -5169, 10, -4 }, { -15785, 10, -4 }, { 2041, 10, -4 }, { -12049, 10, -4 }, { 11088, 10, -4 }, { -20731, 10, -4 }, { 658, 10, -3 }, { 24673, 10, -4 }, { 20165, 10, -4 }, { 29212, 10, -4 }, { -34106, 10, -4 }, { -38332, 10, -4 }, { -28864, 10, -4 }, { -16396, 10, -4 }, { 28154, 10, -4 }, { 7038, 10, -4 }, { -342, 10, -4 }, { 23703, 10, -4 }, { -41442, 10, -4 }, { -48702, 10, -4 }, { -31646, 10, -4 }, { 36559, 10, -4 }, { 23621, 10, -4 }, { 21269, 10, -4 }, { -23217, 10, -4 } }, y { { 3378, 10, -4 }, { -3472, 10, -4 }, { 27053, 10, -4 }, { 21582, 10, -4 }, { -18693, 10, -4 }, { -3437, 10, -4 }, { -5832, 10, -4 }, { -4616, 10, -4 }, { 431, 10, -3 }, { 43, 10, -4 }, { -2318, 10, -4 }, { 2342, 10, -4 }, { 1162, 10, -4 }, { 1044, 10, -4 }, { -1208, 10, -3 }, { -21489, 10, -4 }, { 18082, 10, -4 }, { -706, 10, -3 }, { -7354, 10, -4 }, { 1003, 10, -4 }, { 5052, 10, -4 }, { 8464, 10, -4 }, { -14865, 10, -4 }, { -31865, 10, -4 }, { -7518, 10, -4 }, { -17029, 10, -4 }, { 574, 10, -4 }, { 36298, 10, -4 } }, z { { -10937, 10, -4 }, { 14236, 10, -4 }, { 574, 10, -4 }, { 7163, 10, -4 }, { -4045, 10, -4 }, { -4448, 10, -4 }, { -2198, 10, -4 }, { 6103, 10, -4 }, { 151, 10, -3 }, { -1717, 10, -3 }, { 3933, 10, -4 }, { -19342, 10, -4 }, { -879, 10, -3 }, { 3448, 10, -4 }, { 1644, 10, -4 }, { -2071, 10, -4 }, { 3415, 10, -4 }, { 26974, 10, -4 }, { 15797, 10, -4 }, { -25502, 10, -4 }, { -29246, 10, -4 }, { 6482, 10, -4 }, { 3128, 10, -4 }, { -3597, 10, -4 }, { 33978, 10, -4 }, { 2678, 10, -3 }, { 30754, 10, -4 }, { 1884, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C1FE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659643, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11132069 177 17917427653207429763", "11582403 64 16692115213171059376", "11640471 11 17895776005334365740", "11725454 13 16983169190964532648", "12236239 1 17967819361597612927", "12553582 1 18267584787715522863", "12716301 132 18200313217125940377", "13083527 12 16980934202096033415", "13296909 8 18265032691866103033", "13380536 127 18408044004611527294", "13538477 17 18334294262167902598", "13583140 156 17702077241425053834", "14787075 74 17034174801148325062", "15219456 202 16989127560465694158", "15375462 189 18041848431882544491", "15653759 3 17846502530133766182", "15669948 3 18409450293090056751", "16752209 62 18410571756569904783", "16945 1 18413668011183288239", "173720 79 17969497105516825325", "17780758 139 17760044512533452954", "17844478 74 17346609568364791733", "18175812 5 17060344058162549831", "18219364 16 16343406376184897890", "18222031 100 17986952045612298607", "19049666 15 17416135987877835342", "200 152 17168143480979598327", "20510252 161 18272101465296218009", "20645477 70 15502365734332625586", "21486144 27 16128650885891865122", "22112679 90 18113618945773972588", "22802520 49 17415858902278580092", "22892500 29 15769504174285466107", "23402539 116 18272936033360756791", "23419403 2 17905005430966833381", "23493267 7 18200601284919628600", "23557571 272 18060428997070211029", "23559900 14 18201166451245051726", "23598291 2 17604994715172160514", "23598294 1 18410297986458561761", "2748010 2 17704073958350531629", "474 4 17315932228068042924", "5902787 121 18195246852513935867", "6049 1 17489590060646491840", "7097593 13 17899401009451093730", "7615 1 17894908507908218268", "77492 1 17967537869393475767", "81228 2 18272105876501807801", "88987 49 18340485560625608556", "90316 7 18411130329872822785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34057, 10, -2 }, { 651, 10, -2 }, { 193, 10, -2 }, { 171, 10, -2 }, { 94, 10, -2 }, { 81, 10, -2 }, { 42, 10, -2 }, { -125, 10, -2 }, { 67, 10, -2 }, { -217, 10, -2 }, { 39, 10, -2 }, { 222, 10, -2 }, { -22, 10, -2 }, { -132, 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 { 744108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 12, 7, 8, 2, 3, 4, 6, 5, 10, 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 { "24", "1 -0.19", "10 -0.15", "11 0.08", "12 -0.15", "13 0.19", "14 -0.15", "15 -0.15", "16 0.16", "17 0.63", "18 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.62", "7 0.31", "8 -0.15", "9 0.09" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 17 anion", "6 5 7 9 14 15 16 rings", "6 6 8 10 11 12 13 rings" } } }, count { heavy-atom 18, 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 } } }