PC-Compounds ::= { { id { id cid 44142602 }, 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, 38, 39, 40, 41, 42, 43 }, element { o, o, o, o, o, n, c, c, c, 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, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 9, 16, 18, 41, 16, 6, 6, 24, 9, 11, 27, 28, 10, 12, 15, 12, 13, 16, 18, 29, 30, 31, 14, 32, 17, 19, 17, 33, 34, 35, 36, 20, 37, 21, 38, 22, 23, 24, 39, 25, 40, 26, 26, 42, 43 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 19, ltop 14, lbottom 37, right 20, rtop 38, rbottom 21, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 40218, 10, -4 }, { 90555, 10, -4 }, { 20601, 10, -4 }, { -81077, 10, -4 }, { -63765, 10, -4 }, { -68747, 10, -4 }, { 62057, 10, -4 }, { 27111, 10, -4 }, { 47394, 10, -4 }, { 1985, 10, -3 }, { 69421, 10, -4 }, { 41463, 10, -4 }, { 6031, 10, -4 }, { -516, 10, -4 }, { 2046, 10, -3 }, { 2672, 10, -3 }, { 6683, 10, -4 }, { 84296, 10, -4 }, { -14875, 10, -4 }, { -23472, 10, -4 }, { -37992, 10, -4 }, { -46417, 10, -4 }, { -43309, 10, -4 }, { -60161, 10, -4 }, { -57052, 10, -4 }, { -65479, 10, -4 }, { 63618, 10, -4 }, { 66357, 10, -4 }, { 68073, 10, -4 }, { 65203, 10, -4 }, { 47035, 10, -4 }, { 677, 10, -4 }, { 25907, 10, -4 }, { 174, 10, -3 }, { 85958, 10, -4 }, { 88948, 10, -4 }, { -18539, 10, -4 }, { -19967, 10, -4 }, { -42099, 10, -4 }, { -37121, 10, -4 }, { 100011, 10, -4 }, { -6119, 10, -3 }, { -76132, 10, -4 } }, y { { -13289, 10, -4 }, { -7894, 10, -4 }, { -2312, 10, -3 }, { -14533, 10, -4 }, { -25589, 10, -4 }, { -15565, 10, -4 }, { -3946, 10, -4 }, { 11081, 10, -4 }, { -1806, 10, -4 }, { -167, 10, -4 }, { -4627, 10, -4 }, { 10018, 10, -4 }, { 724, 10, -4 }, { 1288, 10, -3 }, { 23238, 10, -4 }, { -13119, 10, -4 }, { 24118, 10, -4 }, { -7222, 10, -4 }, { 13847, 10, -4 }, { 3387, 10, -4 }, { 4348, 10, -4 }, { -5975, 10, -4 }, { 15588, 10, -4 }, { -5059, 10, -4 }, { 16503, 10, -4 }, { 618, 10, -3 }, { -13229, 10, -4 }, { 4089, 10, -4 }, { 4708, 10, -4 }, { -12533, 10, -4 }, { 18785, 10, -4 }, { -8109, 10, -4 }, { 32114, 10, -4 }, { 3367, 10, -3 }, { -16714, 10, -4 }, { 85, 10, -3 }, { 23979, 10, -4 }, { -6716, 10, -4 }, { -14662, 10, -4 }, { 23765, 10, -4 }, { -9551, 10, -4 }, { 25232, 10, -4 }, { 7235, 10, -4 } }, z { { -186, 10, -3 }, { 16344, 10, -4 }, { 3834, 10, -4 }, { -1291, 10, -4 }, { -9036, 10, -4 }, { -3368, 10, -4 }, { -7785, 10, -4 }, { -5856, 10, -4 }, { -5928, 10, -4 }, { -1834, 10, -4 }, { 5559, 10, -4 }, { -794, 10, -3 }, { 205, 10, -4 }, { -1785, 10, -4 }, { -7831, 10, -4 }, { 307, 10, -4 }, { -5797, 10, -4 }, { 3605, 10, -4 }, { 335, 10, -4 }, { 429, 10, -4 }, { 275, 10, -3 }, { -1373, 10, -4 }, { 9072, 10, -4 }, { 826, 10, -4 }, { 11271, 10, -4 }, { 7147, 10, -4 }, { -13421, 10, -4 }, { -139, 10, -2 }, { 11176, 10, -4 }, { 119, 10, -2 }, { -11045, 10, -4 }, { 3561, 10, -4 }, { -10963, 10, -4 }, { -7409, 10, -4 }, { -1586, 10, -4 }, { -2142, 10, -4 }, { 1749, 10, -4 }, { -1498, 10, -4 }, { -6304, 10, -4 }, { 12643, 10, -4 }, { 14791, 10, -4 }, { 16238, 10, -4 }, { 9036, 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 "02A1900A00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777666, 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 { 4578, 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 { "10 15 14045742620911260732", "10299344 5 18410863165784807133", "10595046 47 18412270553770040201", "106641 1 17704068508654074968", "10670039 82 14996274800206906533", "11135609 99 18339644563443720399", "11135926 11 18334852779731542070", "11315181 36 18202005422068098321", "11963148 33 18335697218000704506", "12107183 9 17907587922156511969", "12166972 35 18343308097622694969", "12236239 1 18272377481538586349", "12516196 113 18342179950993911801", "12596602 18 17846784013732190345", "12838862 33 18337378366762047300", "13167823 11 18342179986244797461", "13692114 37 18340762745584794042", "13862211 1 18261112959321312196", "14068700 675 18411704287405969472", "14251764 18 18335144206716767332", "14849402 71 18200031871505683880", "15183329 4 17749389278186114619", "15198563 99 14346067574046801654", "15250474 111 18341612642556085431", "15690457 1 18186516593261877842", "15728490 51 18272930527228708534", "17857418 61 18411141346901448765", "18681886 176 18343863337708198185", "20028762 73 18341898489413916750", "21033648 29 14548455753128534417", "21130935 74 18129666275628211346", "21267235 1 18411427206206423012", "21792961 116 15140958435235503360", "22224240 67 18342174454279525498", "23522609 53 18120128089097843565", "23559900 14 18191025814880470193", "3004659 81 18261109703688590001", "335352 9 18260555541570533582", "397830 11 16988267789670116058", "4073 2 18042134300821516411", "4340502 62 16128658531714270660", "474113 269 16371272335325110562", "5219985 9 18113902646024375444", "559249 180 18341898489930419853", "58260988 393 16630251312462986776", "59682541 35 18131625704243276704", "5969126 39 17676203537578504981", "67856867 119 18342462581960682633" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50074, 10, -2 }, { 2443, 10, -2 }, { 221, 10, -2 }, { 95, 10, -2 }, { 583, 10, -2 }, { 2, 10, -2 }, { -16, 10, -2 }, { 1258, 10, -2 }, { -532, 10, -2 }, { -186, 10, -2 }, { 33, 10, -2 }, { 58, 10, -2 }, { -6, 10, -2 }, { -234, 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 { 1082969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2737, 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 { 5, 8, 17, 13, 22, 20, 26, 1, 7, 27, 23, 15, 11, 14, 16, 4, 18, 3, 24, 29, 21, 12, 25, 19, 28, 9, 10, 6, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.23", "10 0.09", "12 -0.18", "13 -0.15", "14 0.03", "15 -0.15", "16 0.63", "17 -0.15", "18 0.28", "19 -0.18", "2 -0.68", "20 -0.18", "21 0.03", "22 -0.15", "23 -0.15", "24 0.13", "25 -0.15", "26 -0.15", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "5 -0.52", "6 0.91", "7 0.14", "8 0.03", "9 -0.06" } }, { 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 { 6, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 1 8 9 10 12 16 rings", "6 21 22 23 24 25 26 rings", "6 8 10 13 14 15 17 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }