PC-Compounds ::= { { id { id cid 44564997 }, 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, 52 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29 }, aid2 { 27, 9, 10, 15, 14, 19, 45, 21, 29, 28, 29, 7, 8, 11, 30, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 12, 13, 14, 39, 17, 40, 16, 41, 42, 43, 17, 18, 44, 19, 21, 20, 22, 23, 24, 25, 46, 26, 47, 28, 48, 27, 49, 27, 50, 51, 52 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 6249, 10, -3 }, { -69126, 10, -4 }, { 2589, 10, -4 }, { 31201, 10, -4 }, { 42935, 10, -4 }, { -44712, 10, -4 }, { -49837, 10, -4 }, { -49767, 10, -4 }, { -65032, 10, -4 }, { -64964, 10, -4 }, { -29631, 10, -4 }, { -21523, 10, -4 }, { -24073, 10, -4 }, { -7662, 10, -4 }, { -83598, 10, -4 }, { -1814, 10, -4 }, { -1019, 10, -3 }, { 12287, 10, -4 }, { 14684, 10, -4 }, { 27081, 10, -4 }, { 2274, 10, -3 }, { 36147, 10, -4 }, { 29975, 10, -4 }, { 2372, 10, -3 }, { 48107, 10, -4 }, { 41935, 10, -4 }, { 51002, 10, -4 }, { 34116, 10, -4 }, { 40921, 10, -4 }, { -49223, 10, -4 }, { -45137, 10, -4 }, { -47138, 10, -4 }, { -4702, 10, -3 }, { -4506, 10, -3 }, { -68072, 10, -4 }, { -69931, 10, -4 }, { -69861, 10, -4 }, { -67953, 10, -4 }, { -25657, 10, -4 }, { -30438, 10, -4 }, { -86655, 10, -4 }, { -89179, 10, -4 }, { -86606, 10, -4 }, { -6042, 10, -4 }, { 1297, 10, -4 }, { 3405, 10, -3 }, { 23051, 10, -4 }, { 16905, 10, -4 }, { 55163, 10, -4 }, { 44199, 10, -4 }, { 35695, 10, -4 }, { 47861, 10, -4 } }, y { { -34717, 10, -4 }, { -11653, 10, -4 }, { -12466, 10, -4 }, { 1655, 10, -3 }, { 35638, 10, -4 }, { 4564, 10, -4 }, { -2163, 10, -4 }, { -3132, 10, -4 }, { -3988, 10, -4 }, { -4925, 10, -4 }, { 6167, 10, -4 }, { -521, 10, -3 }, { 18936, 10, -4 }, { -3285, 10, -4 }, { -13791, 10, -4 }, { 9388, 10, -4 }, { 20709, 10, -4 }, { 7486, 10, -4 }, { -6052, 10, -4 }, { -13496, 10, -4 }, { 17348, 10, -4 }, { -11512, 10, -4 }, { -22651, 10, -4 }, { 26874, 10, -4 }, { -18681, 10, -4 }, { -2982, 10, -3 }, { -27834, 10, -4 }, { 3585, 10, -3 }, { 25868, 10, -4 }, { 14585, 10, -4 }, { -11978, 10, -4 }, { 3887, 10, -4 }, { 2228, 10, -4 }, { -13027, 10, -4 }, { -9313, 10, -4 }, { 5837, 10, -4 }, { 4854, 10, -4 }, { -10938, 10, -4 }, { -15233, 10, -4 }, { 27745, 10, -4 }, { -19251, 10, -4 }, { -4365, 10, -4 }, { -1993, 10, -3 }, { 30741, 10, -4 }, { -22486, 10, -4 }, { -4479, 10, -4 }, { -24306, 10, -4 }, { 27407, 10, -4 }, { -1715, 10, -3 }, { -36941, 10, -4 }, { 43692, 10, -4 }, { 25457, 10, -4 } }, z { { 1528, 10, -4 }, { 37, 10, -3 }, { 567, 10, -4 }, { -11028, 10, -4 }, { -216, 10, -3 }, { -189, 10, -4 }, { 1264, 10, -3 }, { -12491, 10, -4 }, { 12219, 10, -4 }, { -12013, 10, -4 }, { -206, 10, -4 }, { 243, 10, -4 }, { -681, 10, -4 }, { 197, 10, -4 }, { 412, 10, -4 }, { -275, 10, -4 }, { -722, 10, -4 }, { -175, 10, -4 }, { 348, 10, -4 }, { 66, 10, -3 }, { -549, 10, -4 }, { 11075, 10, -4 }, { -9457, 10, -4 }, { 9387, 10, -4 }, { 1137, 10, -3 }, { -9163, 10, -4 }, { 125, 10, -3 }, { 8049, 10, -4 }, { -11206, 10, -4 }, { -588, 10, -4 }, { 14075, 10, -4 }, { 21386, 10, -4 }, { -21661, 10, -4 }, { -1314, 10, -3 }, { 21314, 10, -4 }, { 12413, 10, -4 }, { -12994, 10, -4 }, { -20686, 10, -4 }, { 616, 10, -4 }, { -1035, 10, -4 }, { 9406, 10, -4 }, { 32, 10, -4 }, { -815, 10, -3 }, { -1118, 10, -4 }, { 964, 10, -4 }, { 19098, 10, -4 }, { -17678, 10, -4 }, { 17787, 10, -4 }, { 19482, 10, -4 }, { -17044, 10, -4 }, { 15376, 10, -4 }, { -19511, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8020500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692358, 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 { 5084, 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 { "10050765 1 18409729526400540973", "10165383 225 18265054824487636076", "10411042 1 18267022761406442818", "11135926 11 18196076957590541445", "11445158 3 18340480093395908206", "11475781 23 16878765172719796661", "11963148 33 18191583275359655339", "12107183 9 17984435040347917985", "12166972 35 18201718414651082874", "12236239 1 17988930007496672017", "12616971 3 18201996630111528023", "12730499 353 18339368589971748001", "13009979 54 17916310437666847240", "13140716 1 18409450323039212291", "13383665 225 17894642448224093365", "13383668 362 18269539702241443330", "13533116 47 18410856581410213769", "1361 4 18265613376721561175", "13782708 43 18040715844933408259", "13955234 65 18340484556020084136", "14114211 68 18118419551323395740", "14790565 3 17472706200376988557", "14955137 171 18198903617860660632", "15064981 113 14273994647313177995", "15081414 286 18261674869798228869", "15250474 111 17845924239027085079", "1577012 14 18059863896355993777", "15927050 60 18125722538051838918", "16112460 7 18341900718670605547", "16991971 28 18270694065255278542", "16993427 108 17971178237215799458", "17492 89 18340206276061132853", "17844677 252 18335985286025585821", "1813 80 18197782107553079358", "19377110 9 17917992797926231905", "19841028 212 18336827589669772011", "20028762 73 18343019965520762191", "20554085 129 18057595676603638552", "20771845 171 17895762922985373156", "20771845 65 18201998786290521538", "21033648 29 17414971592427091138", "21049683 271 18335428950511938652", "21267235 1 18339644447199976175", "21344244 78 18130779036923829544", "21792934 111 18342729699241206409", "22311459 1 18265897045661747021", "23081809 10 18131354129324535905", "23522609 53 18050885197392146085", "23559900 14 18337944606444068297", "249057 25 17846505807773841593", "249999 5 18339077194290568368", "25147074 1 18272381836329547593", "255183 451 18340212895096119574", "27425 322 15142103160991540972", "3004659 81 18113335293581262471", "3411729 13 18261390117956253800", "34797466 226 16950565532307705645", "350125 39 18408887295802798548", "4073 2 18116155661413558043", "5104073 3 18410018719691569449", "513532 50 14057006040023176558", "5385378 56 18341048627208259792", "54076057 127 18339935920923485523", "5912855 24 18055626468057325159", "59755656 215 18334579079310164980", "70251023 43 18336828589293897227", "9831232 110 18271249309837001711", "9962374 69 18340195366955503623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56961, 10, -2 }, { 1746, 10, -2 }, { 396, 10, -2 }, { 111, 10, -2 }, { 3122, 10, -2 }, { 118, 10, -2 }, { -1, 10, -2 }, { -1083, 10, -2 }, { -5, 10, -1 }, { -1006, 10, -2 }, { 9, 10, -2 }, { 17, 10, -2 }, { -4, 10, -2 }, { -24, 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 { 1267294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3052, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 13, 8, 18, 7, 4, 12, 14, 16, 3, 17, 11, 10, 6, 2, 9, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "10 0.27", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.27", "17 -0.15", "18 -0.05", "19 -0.2", "2 -0.81", "20 0.05", "21 0.36", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 0.16", "29 0.47", "3 0.03", "39 0.15", "4 -0.62", "40 0.15", "44 0.15", "45 0.27", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 0.14", "9 0.27" } }, { 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 { 42, 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 { "10", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "3 4 5 29 cation", "5 3 14 16 18 19 rings", "6 11 12 13 14 16 17 rings", "6 2 6 7 8 9 10 rings", "6 20 22 23 25 26 27 rings", "6 4 5 21 24 28 29 rings" } } }, count { heavy-atom 29, 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 4 } } }