PC-Compounds ::= { { id { id cid 35596279 }, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, n, n, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 17, 24, 16, 20, 27, 7, 13, 39, 14, 16, 40, 8, 9, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 14, 15, 17, 41, 18, 19, 20, 21, 22, 42, 23, 25, 43, 24, 44, 26, 45, 47, 26, 46, 48, 49, 50, 51 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 6, lbottom 13, right 15, rtop 41, rbottom 17, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -10332, 10, -4 }, { -2815, 10, -3 }, { 13111, 10, -4 }, { 3592, 10, -3 }, { -15084, 10, -4 }, { 12414, 10, -4 }, { -23397, 10, -4 }, { -3801, 10, -3 }, { -221, 10, -2 }, { -44759, 10, -4 }, { -28876, 10, -4 }, { -43434, 10, -4 }, { -9181, 10, -4 }, { -848, 10, -4 }, { -6976, 10, -4 }, { 18605, 10, -4 }, { -21176, 10, -4 }, { 33042, 10, -4 }, { -2924, 10, -3 }, { 4109, 10, -3 }, { 3852, 10, -3 }, { -41986, 10, -4 }, { 54617, 10, -4 }, { -40803, 10, -4 }, { 52046, 10, -4 }, { 60095, 10, -4 }, { 44891, 10, -4 }, { -19779, 10, -4 }, { -3875, 10, -3 }, { -43543, 10, -4 }, { -26695, 10, -4 }, { -11531, 10, -4 }, { -40316, 10, -4 }, { -55364, 10, -4 }, { -28418, 10, -4 }, { -23445, 10, -4 }, { -49199, 10, -4 }, { -47768, 10, -4 }, { -13867, 10, -4 }, { 17723, 10, -4 }, { -1244, 10, -4 }, { -26372, 10, -4 }, { 32412, 10, -4 }, { -5092, 10, -3 }, { 61481, 10, -4 }, { 5631, 10, -3 }, { -47664, 10, -4 }, { 70626, 10, -4 }, { 391, 10, -2 }, { 48834, 10, -4 }, { 52823, 10, -4 } }, y { { -1861, 10, -4 }, { -20714, 10, -4 }, { 1277, 10, -3 }, { -17935, 10, -4 }, { 9819, 10, -4 }, { -683, 10, -3 }, { 19954, 10, -4 }, { 15397, 10, -4 }, { 33324, 10, -4 }, { 15229, 10, -4 }, { 33124, 10, -4 }, { 2867, 10, -3 }, { -364, 10, -4 }, { -9672, 10, -4 }, { -20405, 10, -4 }, { 4277, 10, -4 }, { -23856, 10, -4 }, { 5814, 10, -4 }, { -30397, 10, -4 }, { -5338, 10, -4 }, { 18626, 10, -4 }, { -31336, 10, -4 }, { -368, 10, -3 }, { -25299, 10, -4 }, { 20285, 10, -4 }, { 9132, 10, -4 }, { -28733, 10, -4 }, { 2138, 10, -3 }, { 5464, 10, -4 }, { 22266, 10, -4 }, { 41216, 10, -4 }, { 35988, 10, -4 }, { 7353, 10, -4 }, { 12724, 10, -4 }, { 4314, 10, -3 }, { 2645, 10, -3 }, { 36245, 10, -4 }, { 27985, 10, -4 }, { 9971, 10, -4 }, { -13231, 10, -4 }, { -27074, 10, -4 }, { -34056, 10, -4 }, { 27449, 10, -4 }, { -35839, 10, -4 }, { -11852, 10, -4 }, { 3026, 10, -3 }, { -23532, 10, -4 }, { 10438, 10, -4 }, { -37986, 10, -4 }, { -28418, 10, -4 }, { -29238, 10, -4 } }, z { { -20786, 10, -4 }, { -789, 10, -3 }, { -11128, 10, -4 }, { 769, 10, -4 }, { -1361, 10, -4 }, { 1369, 10, -4 }, { -7467, 10, -4 }, { -8181, 10, -4 }, { -92, 10, -4 }, { 5534, 10, -4 }, { 13611, 10, -4 }, { 12629, 10, -4 }, { -8639, 10, -4 }, { -354, 10, -4 }, { 4944, 10, -4 }, { -4156, 10, -4 }, { 3343, 10, -4 }, { -986, 10, -4 }, { 12367, 10, -4 }, { 1337, 10, -4 }, { -332, 10, -4 }, { 6286, 10, -4 }, { 4312, 10, -4 }, { -6019, 10, -4 }, { 2643, 10, -4 }, { 4966, 10, -4 }, { 3281, 10, -4 }, { -17728, 10, -4 }, { -12742, 10, -4 }, { -14715, 10, -4 }, { -618, 10, -3 }, { 112, 10, -3 }, { 11742, 10, -4 }, { 4365, 10, -4 }, { 18041, 10, -4 }, { 20402, 10, -4 }, { 7177, 10, -4 }, { 2267, 10, -3 }, { 8725, 10, -4 }, { 7211, 10, -4 }, { 11357, 10, -4 }, { 22127, 10, -4 }, { -2053, 10, -4 }, { 10362, 10, -4 }, { 6237, 10, -4 }, { 3165, 10, -4 }, { -14173, 10, -4 }, { 7286, 10, -4 }, { 2409, 10, -4 }, { 13495, 10, -4 }, { -4256, 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 "021F27F700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 704582, 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 { 45676, 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 { "1100329 8 18120369848564091866", "11405975 8 18338514145463169898", "11578080 2 17058682640775389647", "12107183 9 18122059802394280122", "12516196 113 18123188171638571307", "12633257 1 18116417177814166570", "12788726 201 18121236512491458517", "12930653 34 18412547617388070230", "13140716 1 18337108965228822322", "13583140 156 17846490461470752498", "140371 6 17970636409372851654", "14178342 30 18334289894929954588", "14713325 29 18413109467882461691", "14790565 3 17978511927678938953", "14866123 147 18191021205605439515", "15338160 23 18341902942820398193", "15775530 1 17986416419971886991", "17492 89 18409445895392367770", "17844677 252 18340209695524838124", "19246450 95 17326592723564863600", "19591789 44 17543065684873986422", "20775438 99 16397707141515230311", "21033648 144 18336817607500715748", "21033648 29 17774426283595976896", "21236236 1 18410572920332014031", "23558518 356 18261120676723701219", "23559900 14 18117266176045724716", "23845131 108 18121227472472017561", "25147074 1 17896052086301573412", "283562 15 18335978770260004795", "350125 39 18337391663975624860", "3633792 109 18119230797942104061", "392239 28 18342190938427623353", "4073 2 18409167714981964810", "469060 322 16515400794169694671", "5104073 3 18336815460480947192", "5171179 24 17701242875503540697", "57527585 103 16878807017911344091", "59755656 520 18337112250377481452", "6004065 56 17689710183528239107", "79837 15 18267029353790910937", "9981440 41 17775001233234374855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52221, 10, -2 }, { 1241, 10, -2 }, { 456, 10, -2 }, { 113, 10, -2 }, { 1392, 10, -2 }, { 4, 10, -1 }, { 13, 10, -2 }, { -147, 10, -2 }, { -27, 10, -1 }, { -586, 10, -2 }, { -139, 10, -2 }, { -99, 10, -2 }, { -21, 10, -2 }, { -58, 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 { 1113583, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 30, 64, 14, 44, 82, 11, 39, 62, 36, 74, 78, 35, 22, 66, 32, 46, 24, 37, 80, 75, 50, 52, 47, 28, 9, 86, 29, 81, 60, 85, 84, 58, 48, 49, 38, 40, 16, 71, 77, 51, 21, 79, 18, 43, 45, 8, 53, 83, 42, 72, 73, 4, 13, 56, 34, 27, 33, 69, 31, 23, 76, 59, 68, 3, 55, 61, 1, 63, 6, 17, 67, 25, 7, 2, 41, 57, 26, 70, 54, 12, 15, 20, 19, 65, 10 } } } } }, 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 -0.57", "13 0.62", "14 0.12", "15 -0.11", "16 0.54", "17 0.09", "18 0.09", "19 -0.15", "2 -0.28", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.57", "39 0.37", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.54", "7 0.3" } }, { 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 { 92, 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 acceptor", "1 5 donor", "1 6 donor", "5 2 17 19 22 24 rings", "6 18 20 21 23 25 26 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 27, 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 4 } } }