PC-Compounds ::= { { id { id cid 559878 }, 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 }, element { o, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 9, 10, 12, 15, 6, 7, 8, 11, 20, 29, 9, 21, 22, 10, 23, 24, 11, 12, 25, 26, 27, 28, 15, 13, 14, 16, 15, 17, 18, 30, 19, 31, 19, 32, 33, 34, 35, 36 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 46153, 10, -4 }, { 4285, 10, -4 }, { -20451, 10, -4 }, { 19834, 10, -4 }, { 6577, 10, -4 }, { 28648, 10, -4 }, { 26664, 10, -4 }, { 6418, 10, -4 }, { 3914, 10, -3 }, { 37241, 10, -4 }, { 179, 10, -4 }, { -1357, 10, -4 }, { -16048, 10, -4 }, { -22497, 10, -4 }, { -14719, 10, -4 }, { -23563, 10, -4 }, { -36486, 10, -4 }, { -37492, 10, -4 }, { -43946, 10, -4 }, { 1419, 10, -4 }, { 2309, 10, -3 }, { 33642, 10, -4 }, { 31449, 10, -4 }, { 19716, 10, -4 }, { 46456, 10, -4 }, { 34605, 10, -4 }, { 32717, 10, -4 }, { 43166, 10, -4 }, { 16535, 10, -4 }, { -18764, 10, -4 }, { -41757, 10, -4 }, { -43304, 10, -4 }, { -54792, 10, -4 }, { -5229, 10, -4 }, { 9795, 10, -4 }, { -3475, 10, -4 } }, y { { -9064, 10, -4 }, { -2181, 10, -3 }, { 2541, 10, -3 }, { 115, 10, -4 }, { 25725, 10, -4 }, { 6072, 10, -4 }, { -6029, 10, -4 }, { 1761, 10, -4 }, { -4151, 10, -4 }, { -15724, 10, -4 }, { 13674, 10, -4 }, { -1093, 10, -3 }, { -10169, 10, -4 }, { 2142, 10, -4 }, { 14579, 10, -4 }, { -21937, 10, -4 }, { 2733, 10, -4 }, { -2132, 10, -3 }, { -8999, 10, -4 }, { 37924, 10, -4 }, { 9409, 10, -4 }, { 14797, 10, -4 }, { 1916, 10, -4 }, { -11279, 10, -4 }, { 501, 10, -4 }, { -12578, 10, -4 }, { -24311, 10, -4 }, { -19564, 10, -4 }, { 25406, 10, -4 }, { -31672, 10, -4 }, { 12223, 10, -4 }, { -30454, 10, -4 }, { -8523, 10, -4 }, { 431, 10, -2 }, { 44755, 10, -4 }, { 3643, 10, -3 } }, z { { 1283, 10, -4 }, { 629, 10, -4 }, { -2051, 10, -4 }, { -1471, 10, -4 }, { -2941, 10, -4 }, { 8541, 10, -4 }, { -12828, 10, -4 }, { -1159, 10, -4 }, { 12735, 10, -4 }, { -7699, 10, -4 }, { -1836, 10, -4 }, { 31, 10, -4 }, { 483, 10, -4 }, { -212, 10, -4 }, { -1412, 10, -4 }, { 162, 10, -3 }, { 229, 10, -4 }, { 2055, 10, -4 }, { 1361, 10, -4 }, { 2644, 10, -4 }, { 17384, 10, -4 }, { 4164, 10, -4 }, { -18685, 10, -4 }, { -19485, 10, -4 }, { 19415, 10, -4 }, { 1809, 10, -3 }, { -2601, 10, -4 }, { -16063, 10, -4 }, { -4856, 10, -4 }, { 2179, 10, -4 }, { -295, 10, -4 }, { 2937, 10, -4 }, { 1701, 10, -4 }, { -4342, 10, -4 }, { 4463, 10, -4 }, { 12331, 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 "00088B0600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 71087, 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 { 45694, 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 18124009280040249002", "10493431 412 18053674577372770681", "10967382 1 18122345950047150565", "10989021 7 18338518663399298553", "1100329 8 18340213986087254761", "11132069 177 18411418406082235835", "11543360 7 15068627144607136939", "11680986 33 18046912863965071681", "12032990 46 18411422812449701647", "12236239 1 17530684286703102638", "12363563 72 18409454712437402399", "12403259 226 18271241608785935850", "12553582 1 18337403694252854487", "12714826 92 17822286873258783773", "12788726 201 18261681385225959498", "13140716 1 18265618856729624177", "138480 1 15167984036083507853", "13862211 1 18409162225692416275", "14081887 123 18268421339648224600", "14115302 16 17603872246912876599", "14420673 8 17544741345518205602", "14787075 74 17969780968183856656", "14790565 3 17619357506823274873", "15042514 8 18265053535321232992", "15196674 1 18410012178060276679", "15442244 35 18339083812602789833", "15848700 24 18341610442683231030", "16752209 62 18187642462212444571", "16945 1 18409169905024778605", "17357779 13 18339625807305272909", "17492 89 17979637054502938823", "17804303 29 18409168835409123299", "1813 80 17749110001932128702", "19049666 15 17913490134643838662", "19141452 34 18059858393854684287", "19591789 44 17187297768278641577", "200 152 15430032137216929038", "20028762 73 18056201504154640975", "20510252 161 18269835333124048688", "20645477 70 18121211245911330751", "20905425 154 18124598583016465358", "21029758 11 18412539908027106357", "21267235 1 18409176527854384219", "221490 88 18047198719882757899", "2297311 6 18340216219559224398", "23184049 29 18337109067838441637", "2334 1 17977105987614850485", "23366157 5 17825949500825372293", "23402539 116 18342447128245903967", "23463225 33 18264488571439645361", "23557571 272 18271250422053383796", "23559900 14 18197499524627871774", "23845131 108 17332539968990940049", "2748010 2 18341040869937770420", "3091708 16 9136087847597850697", "3286 77 18188768495606320879", "335352 9 18409730647586601733", "34934 24 18337383838872298135", "43471831 8 18189048703278003186", "5104073 3 18121791779740431051", "5902787 121 18335416923722177682", "59755656 215 18193557774661832879", "7364860 26 18052260883937956476", "77492 1 17386010529387311238", "81228 2 18267319646082298464", "8809292 202 18260833734670289291", "9709674 26 18127130775707036062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38402, 10, -2 }, { 749, 10, -2 }, { 316, 10, -2 }, { 86, 10, -2 }, { 151, 10, -2 }, { 292, 10, -2 }, { 1, 10, -2 }, { -46, 10, -1 }, { 78, 10, -2 }, { -79, 10, -2 }, { -2, 10, -2 }, { 78, 10, -2 }, { -12, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 837557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2071, 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, 3, 2, 4 } } } } }, 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 -0.56", "10 0.28", "11 0.11", "12 0.47", "13 0.09", "14 0.09", "15 0.47", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "29 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.84", "5 -0.87", "6 0.37", "7 0.37", "8 0.11", "9 0.28" } }, { 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 { 32, 10, -1 } }, { 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 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 1 4 6 7 9 10 rings", "6 13 14 16 17 18 19 rings", "6 8 11 12 13 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 3 } } }