PC-Compounds ::= { { id { id cid 56588145 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 24, 26, 26, 27, 28, 28 }, aid2 { 19, 28, 20, 28, 23, 12, 13, 34, 11, 23, 35, 16, 25, 25, 45, 46, 9, 10, 13, 11, 29, 30, 12, 17, 31, 32, 21, 33, 16, 18, 22, 18, 23, 25, 24, 26, 36, 37, 20, 22, 24, 27, 39, 38, 40, 27, 41, 42, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 5092, 10, -3 }, { 59563, 10, -4 }, { -9182, 10, -4 }, { -50078, 10, -4 }, { -19617, 10, -4 }, { 21829, 10, -4 }, { 3043, 10, -4 }, { -42496, 10, -4 }, { -40659, 10, -4 }, { -35297, 10, -4 }, { -32984, 10, -4 }, { -40248, 10, -4 }, { -51509, 10, -4 }, { 23504, 10, -4 }, { 4309, 10, -4 }, { 28541, 10, -4 }, { -25014, 10, -4 }, { 11216, 10, -4 }, { 42685, 10, -4 }, { 47595, 10, -4 }, { -3541, 10, -3 }, { 3067, 10, -3 }, { -8454, 10, -4 }, { 40755, 10, -4 }, { 9997, 10, -4 }, { -20075, 10, -4 }, { -25209, 10, -4 }, { 61608, 10, -4 }, { -35514, 10, -4 }, { -50547, 10, -4 }, { -32359, 10, -4 }, { -38115, 10, -4 }, { -5881, 10, -3 }, { -55456, 10, -4 }, { -1839, 10, -3 }, { -20871, 10, -4 }, { 704, 10, -3 }, { 26906, 10, -4 }, { -39398, 10, -4 }, { 44895, 10, -4 }, { -12134, 10, -4 }, { -21223, 10, -4 }, { 62487, 10, -4 }, { 70978, 10, -4 }, { -2787, 10, -4 }, { 743, 10, -3 } }, y { { 20549, 10, -4 }, { 10611, 10, -4 }, { -27176, 10, -4 }, { 11889, 10, -4 }, { -2101, 10, -3 }, { -18824, 10, -4 }, { -33152, 10, -4 }, { -1556, 10, -4 }, { -1359, 10, -3 }, { 10698, 10, -4 }, { -24912, 10, -4 }, { 18957, 10, -4 }, { -519, 10, -4 }, { -3203, 10, -4 }, { -17784, 10, -4 }, { -912, 10, -3 }, { 15571, 10, -4 }, { -7775, 10, -4 }, { 10949, 10, -4 }, { 5286, 10, -4 }, { 31897, 10, -4 }, { 6933, 10, -4 }, { -22418, 10, -4 }, { -4683, 10, -4 }, { -22922, 10, -4 }, { 28496, 10, -4 }, { 36515, 10, -4 }, { 20295, 10, -4 }, { -10612, 10, -4 }, { -17269, 10, -4 }, { -33501, 10, -4 }, { -28184, 10, -4 }, { -7484, 10, -4 }, { 15364, 10, -4 }, { -16889, 10, -4 }, { 9456, 10, -4 }, { -3453, 10, -4 }, { 11514, 10, -4 }, { 38148, 10, -4 }, { -8987, 10, -4 }, { 323, 10, -2 }, { 46522, 10, -4 }, { 3024, 10, -3 }, { 17939, 10, -4 }, { -3951, 10, -3 }, { -36705, 10, -4 } }, z { { 11017, 10, -4 }, { -9154, 10, -4 }, { 19746, 10, -4 }, { -14236, 10, -4 }, { -23, 10, -4 }, { -13579, 10, -4 }, { -15382, 10, -4 }, { 1714, 10, -4 }, { 10632, 10, -4 }, { 2431, 10, -4 }, { 3848, 10, -4 }, { -7684, 10, -4 }, { -8629, 10, -4 }, { 4791, 10, -4 }, { 3024, 10, -4 }, { -7117, 10, -4 }, { 10739, 10, -4 }, { 9708, 10, -4 }, { 6018, 10, -4 }, { -5459, 10, -4 }, { -9914, 10, -4 }, { 11406, 10, -4 }, { 8288, 10, -4 }, { -12142, 10, -4 }, { -8458, 10, -4 }, { 8626, 10, -4 }, { -1548, 10, -4 }, { 1337, 10, -4 }, { 19846, 10, -4 }, { 13643, 10, -4 }, { 10618, 10, -4 }, { -5262, 10, -4 }, { -12511, 10, -4 }, { -22056, 10, -4 }, { -9229, 10, -4 }, { 18704, 10, -4 }, { 18786, 10, -4 }, { 20502, 10, -4 }, { -17833, 10, -4 }, { -21219, 10, -4 }, { 14996, 10, -4 }, { -3015, 10, -4 }, { -3186, 10, -4 }, { 6513, 10, -4 }, { -10081, 10, -4 }, { -23791, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F777100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 740568, 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 { 71327, 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 { "100830 39 18408603669764773968", "10498660 4 18336826399250972537", "10670039 82 18408329878067558356", "10675989 125 17397532118504530829", "10928967 22 12822716212047514669", "11135609 149 16628020339072177820", "11595378 159 17968090941069783770", "117089 54 11454733647863531461", "11796584 16 10663837247185698502", "12596602 18 16950563341336087272", "13383661 66 15688381343553258437", "13402501 40 18342740770727807753", "13947920 24 18342740744926440144", "14251764 38 18267019453579868730", "14251764 75 17980768138794017225", "14347329 18 18412546531209497000", "14739800 52 18261940908471937258", "15537594 2 12751253505434344175", "15575132 122 18335698321870057757", "15604295 49 18053667164950911424", "16992787 43 18337948992930439509", "16994733 274 16299782037953736389", "21033648 144 18343031016128352946", "21095088 737 18339361860332787289", "21859007 373 18343293787429493808", "22393880 68 18193557757434302405", "22956985 138 16383412394894459699", "23559900 14 17839168620178452667", "2838139 119 18412536613760634894", "341906 21 18113339712712193986", "4046055 25 16695250320333306470", "44802255 64 18056769939091626614", "469060 322 17677919931902061123", "508706 21 18409735053564066873", "550186 7 18336554914036519614", "56633871 153 9222359963068796893", "5895379 119 18115890592990242436", "6299153 45 18041831810812666714", "6371380 46 8646226822122587031", "7808743 9 18335417971778626449", "9849439 229 17897156919705136477", "9981440 41 18040155093924089619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 1288, 10, -2 }, { 413, 10, -2 }, { 14, 10, -1 }, { 955, 10, -2 }, { 59, 10, -2 }, { -1, 10, -2 }, { 882, 10, -2 }, { -22, 10, -1 }, { -283, 10, -2 }, { -12, 10, -2 }, { -2, 10, -2 }, { -38, 10, -2 }, { 182, 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 { 1216439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 49, 71, 26, 27, 67, 39, 3, 14, 62, 80, 68, 16, 69, 23, 11, 30, 82, 54, 35, 7, 65, 46, 57, 17, 38, 61, 75, 53, 32, 55, 73, 41, 31, 48, 22, 34, 56, 64, 33, 72, 40, 24, 45, 9, 19, 21, 1, 25, 51, 44, 4, 52, 13, 76, 20, 60, 36, 47, 8, 28, 59, 42, 5, 63, 81, 12, 6, 15, 70, 77, 18, 66, 37, 50, 43, 58, 74, 78, 10, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "11 0.3", "12 -0.15", "13 -0.3", "15 0.09", "16 0.31", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.54", "24 -0.15", "25 0.41", "26 -0.15", "27 -0.15", "28 0.56", "3 -0.57", "33 0.15", "34 0.27", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "45 0.4", "46 0.4", "5 -0.73", "6 -0.62", "7 -0.9", "8 -0.18", "9 0.18" } }, { 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 { 56, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 1 2 19 20 28 rings", "5 4 8 10 12 13 rings", "6 10 12 17 21 26 27 rings", "6 14 16 19 20 22 24 rings", "6 6 14 15 16 18 25 rings" } } }, count { heavy-atom 28, 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 7 } } }