PC-Compounds ::= { { id { id cid 71068 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 25, 37, 26, 38, 25, 26, 7, 11, 8, 12, 8, 15, 16, 11, 13, 17, 12, 14, 18, 19, 20, 15, 25, 16, 26, 27, 28, 21, 29, 22, 30, 23, 31, 24, 32, 23, 33, 24, 34, 35, 36 }, order { single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, double, single, single, double, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 38 }, conformers { { x { { 38218, 10, -4 }, { -38218, 10, -4 }, { 39211, 10, -4 }, { -39211, 10, -4 }, { 12924, 10, -4 }, { -12924, 10, -4 }, { 7219, 10, -4 }, { -7218, 10, -4 }, { 34481, 10, -4 }, { -34481, 10, -4 }, { 26367, 10, -4 }, { -26367, 10, -4 }, { 28163, 10, -4 }, { -28163, 10, -4 }, { 14313, 10, -4 }, { -14313, 10, -4 }, { 48485, 10, -4 }, { -48485, 10, -4 }, { 3265, 10, -3 }, { -3265, 10, -3 }, { 54501, 10, -4 }, { -54501, 10, -4 }, { 46571, 10, -4 }, { -46571, 10, -4 }, { 35591, 10, -4 }, { -35591, 10, -4 }, { 9409, 10, -4 }, { -941, 10, -3 }, { 54944, 10, -4 }, { -54945, 10, -4 }, { 26659, 10, -4 }, { -26659, 10, -4 }, { 65323, 10, -4 }, { -65324, 10, -4 }, { 51182, 10, -4 }, { -51182, 10, -4 }, { 43223, 10, -4 }, { -43222, 10, -4 } }, y { { 30327, 10, -4 }, { -30327, 10, -4 }, { 26091, 10, -4 }, { -26092, 10, -4 }, { -11834, 10, -4 }, { 11834, 10, -4 }, { 12, 10, -4 }, { -12, 10, -4 }, { -1428, 10, -4 }, { 1428, 10, -4 }, { -12574, 10, -4 }, { 12574, 10, -4 }, { 10654, 10, -4 }, { -10654, 10, -4 }, { 11447, 10, -4 }, { -11447, 10, -4 }, { -2559, 10, -4 }, { 2559, 10, -4 }, { -24575, 10, -4 }, { 24575, 10, -4 }, { -14682, 10, -4 }, { 14682, 10, -4 }, { -25702, 10, -4 }, { 25702, 10, -4 }, { 22792, 10, -4 }, { -22792, 10, -4 }, { 20779, 10, -4 }, { -2078, 10, -3 }, { 5888, 10, -4 }, { -5887, 10, -4 }, { -33354, 10, -4 }, { 33354, 10, -4 }, { -15521, 10, -4 }, { 15522, 10, -4 }, { -35201, 10, -4 }, { 352, 10, -2 }, { 38459, 10, -4 }, { -3846, 10, -3 } }, z { { -4858, 10, -4 }, { -4858, 10, -4 }, { 17452, 10, -4 }, { 17451, 10, -4 }, { -3129, 10, -4 }, { -313, 10, -3 }, { 48, 10, -4 }, { 48, 10, -4 }, { -35, 10, -3 }, { -35, 10, -3 }, { -3333, 10, -4 }, { -3333, 10, -4 }, { 2891, 10, -4 }, { 2891, 10, -4 }, { 3109, 10, -4 }, { 3109, 10, -4 }, { -657, 10, -4 }, { -657, 10, -4 }, { -655, 10, -3 }, { -655, 10, -3 }, { -3908, 10, -4 }, { -3908, 10, -4 }, { -6858, 10, -4 }, { -6858, 10, -4 }, { 6145, 10, -4 }, { 6144, 10, -4 }, { 5715, 10, -4 }, { 5715, 10, -4 }, { 1607, 10, -4 }, { 1606, 10, -4 }, { -8898, 10, -4 }, { -8899, 10, -4 }, { -4136, 10, -4 }, { -4136, 10, -4 }, { -9404, 10, -4 }, { -9403, 10, -4 }, { -2607, 10, -4 }, { -2607, 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 "0001159C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971746, 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 { 61078, 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 18334842936204005208", "11045977 3 18410856520985084191", "11370993 144 18342750593792618017", "11405975 8 18410856546754894537", "11578080 2 17345169281663892611", "11595378 159 16081360800592525804", "12403259 415 18341615966322449032", "13402501 40 18338516309509145007", "13540713 4 18410856576819658899", "13544592 145 18336828576419551061", "13583140 156 18201435908533957196", "13944108 23 16821073500620557773", "14341114 176 18411423873470134596", "14866123 147 16758325463049906386", "15042514 8 18260558848858953099", "15082195 135 18115591585477280524", "15196674 1 18410856602589462540", "15361156 5 18261966226982497399", "15961568 22 17750233780500472980", "17349148 13 15769769130870548228", "17492 89 18337392746070461326", "17844677 252 18411426128169514543", "17913733 40 17845085354588394864", "200 152 17560794377863613821", "20645477 56 18261674779671947925", "20645477 70 17846499218819398428", "20681677 76 18412823611722240616", "21033648 144 18411408497297720660", "21065198 57 18410855442948292679", "21065199 12 18410856606884430042", "21065201 7 18186516609497332530", "21133410 127 17968652851558322404", "21133410 171 17472641166094092795", "21133410 52 16396905640033943030", "21279426 13 17978228257715126830", "21859007 373 17607503766258142333", "221357 26 18268987592278989869", "221490 88 18411143554129718434", "22393880 68 18334573525363537274", "23559900 14 18340763763143052016", "3004659 81 17971760978494428126", "335352 9 18338797793075790333", "3380486 145 18268722782666236491", "350125 39 18411423933968753516", "3545911 37 18410575063336214901", "4015057 19 18272636953529734333", "4073 2 18260552238192238610", "4214541 1 18409731725132762797", "44062 13 18409732828897802951", "495365 180 17988909081656558800", "5104073 3 18410856585409594272", "57124632 79 17915726782119288200", "633830 44 18187076282501573930", "7399639 24 18053375793091865856", "9709674 26 18410572894530490383", "9995097 60 18413386540549082672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 1295, 10, -2 }, { 357, 10, -2 }, { 94, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 27, 10, -2 }, { 0, 10, 0 }, { -109, 10, -2 }, { 0, 10, 0 }, { 26, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 266, 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 { 1142324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2603, 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 "2012.02.08" }, value ivec { 2, 4, 1, 3, 6, 5 } } } } }, 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 -0.65", "11 0.31", "12 0.31", "13 0.09", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.63", "26 0.63", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.5", "4 -0.57", "5 -0.62", "6 -0.62", "7 0.31", "8 0.31" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 1 3 25 anion", "3 2 4 26 anion", "6 10 12 18 20 22 24 rings", "6 5 7 9 11 13 15 rings", "6 6 8 10 12 14 16 rings", "6 9 11 17 19 21 23 rings" } } }, count { heavy-atom 26, 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 } } }