PC-Compounds ::= { { id { id cid 5281257 }, 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 }, element { o, o, o, o, o, o, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 8, 9, 11, 22, 10, 14, 29, 19, 33, 21, 34, 8, 10, 12, 11, 10, 13, 14, 16, 23, 15, 24, 16, 17, 18, 25, 19, 26, 20, 27, 21, 21, 28, 30, 31, 32 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 10, right 13, rtop 15, rbottom 24, parity same, 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 }, conformers { { x { { 53, 10, -2 }, { 21644, 10, -4 }, { 14119, 10, -4 }, { 49285, 10, -4 }, { -46159, 10, -4 }, { -56923, 10, -4 }, { 24579, 10, -4 }, { 1905, 10, -3 }, { 1614, 10, -4 }, { 13534, 10, -4 }, { 27032, 10, -4 }, { 38182, 10, -4 }, { -10973, 10, -4 }, { 40874, 10, -4 }, { -23062, 10, -4 }, { 46391, 10, -4 }, { -28926, 10, -4 }, { -28296, 10, -4 }, { -40359, 10, -4 }, { -39727, 10, -4 }, { -45759, 10, -4 }, { 18578, 10, -4 }, { 42394, 10, -4 }, { -1299, 10, -3 }, { 57175, 10, -4 }, { -24759, 10, -4 }, { -23684, 10, -4 }, { -43831, 10, -4 }, { 5847, 10, -3 }, { 27633, 10, -4 }, { 14425, 10, -4 }, { 11132, 10, -4 }, { -53934, 10, -4 }, { -59204, 10, -4 } }, y { { 344, 10, -4 }, { 23954, 10, -4 }, { -3355, 10, -3 }, { 2049, 10, -3 }, { 10138, 10, -4 }, { 14125, 10, -4 }, { -12131, 10, -4 }, { 5, 10, -2 }, { -12939, 10, -4 }, { -21593, 10, -4 }, { 11661, 10, -4 }, { -14223, 10, -4 }, { -1735, 10, -3 }, { 9814, 10, -4 }, { -9064, 10, -4 }, { -2998, 10, -4 }, { -3345, 10, -4 }, { -7174, 10, -4 }, { 4492, 10, -4 }, { 663, 10, -4 }, { 6495, 10, -4 }, { 31691, 10, -4 }, { -24079, 10, -4 }, { -27941, 10, -4 }, { -428, 10, -3 }, { -4876, 10, -4 }, { -1167, 10, -3 }, { 2142, 10, -4 }, { 17394, 10, -4 }, { 33601, 10, -4 }, { 41263, 10, -4 }, { 26553, 10, -4 }, { 15204, 10, -4 }, { 14392, 10, -4 } }, z { { 1528, 10, -4 }, { 4316, 10, -4 }, { -3696, 10, -4 }, { 2787, 10, -4 }, { -19327, 10, -4 }, { 5989, 10, -4 }, { -996, 10, -4 }, { 1031, 10, -4 }, { -245, 10, -4 }, { -1941, 10, -4 }, { 2341, 10, -4 }, { -1807, 10, -4 }, { -413, 10, -4 }, { 156, 10, -3 }, { 1236, 10, -4 }, { -494, 10, -4 }, { -993, 10, -3 }, { 13916, 10, -4 }, { -8369, 10, -4 }, { 15478, 10, -4 }, { 4334, 10, -4 }, { -7299, 10, -4 }, { -3384, 10, -4 }, { -1852, 10, -4 }, { -1081, 10, -4 }, { -19855, 10, -4 }, { 22671, 10, -4 }, { 25431, 10, -4 }, { 1989, 10, -4 }, { -13142, 10, -4 }, { -4032, 10, -4 }, { -1346, 10, -3 }, { -16402, 10, -4 }, { 1544, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005095E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752459, 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 { 45782, 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 { "10411042 1 17691973661405689342", "11089746 13 17275100661427255016", "11471102 20 18412824664300776350", "11578080 2 14564250401050141988", "11796584 16 13686029652543114612", "12236239 1 17561081367958309587", "12422481 6 17752182136928036796", "12507557 5 18410858771774924147", "12633257 1 18113888373272453226", "13402501 40 18114454574843587637", "13583140 156 17894627076097770787", "14790565 3 17758966205291539756", "14848178 96 18200306753379923856", "15003188 100 18261940925984310781", "15081414 286 18411144640883382836", "15196674 1 18412546543540426194", "1601671 61 18334859459138637460", "17870717 6 13686299080569186357", "1813 80 17340984286584416486", "18186145 218 18270972335637408710", "20157964 124 18341333289234709403", "20645477 56 18113622257779469531", "20645477 70 18342177722027405926", "20739085 24 18336555949708628648", "21033648 144 18339070583728985141", "21033648 29 17749103358092637741", "21033650 10 15625407677901930290", "21709351 56 18412261765575843543", "22122407 14 18128554678115459305", "22289505 5 18264762169071886676", "231179 274 18333447638351944522", "23402655 69 18130785685401178294", "23559900 14 18343584015143774354", "335352 9 18412827989227910534", "350125 39 18123475139735833947", "4325135 7 18272369807049141959", "4409770 3 15032633098385246255", "474 4 18413390946974687731", "5104073 3 18335417997659635946", "57724786 102 18334868233213874453", "602551 16 16298680472139089171", "633830 44 17988659483616044934", "8272917 22 18271811163882535694", "9971528 1 17988644056589305238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1103, 10, -2 }, { 279, 10, -2 }, { 109, 10, -2 }, { 63, 10, -1 }, { 42, 10, -2 }, { 7, 10, -2 }, { 502, 10, -2 }, { -47, 10, -2 }, { -28, 10, -1 }, { 42, 10, -2 }, { 161, 10, -2 }, { 19, 10, -2 }, { 53, 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 { 928778, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 224, 10, 0 } } } } }, 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 { 1, 3, 6, 4, 5, 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 { "31", "1 -0.16", "10 0.47", "11 0.08", "12 -0.15", "13 -0.18", "14 0.08", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "33 0.45", "34 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.09", "8 0.08", "9 0.09" } }, { 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 { 22, 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 donor", "1 5 donor", "1 6 donor", "5 1 7 8 9 10 rings", "6 15 17 18 19 20 21 rings", "6 7 8 11 12 14 16 rings" } } }, count { heavy-atom 22, 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 77 } } }