PC-Compounds ::= { { id { id cid 1530261 }, 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, o, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 9, 19, 10, 20, 11, 21, 14, 7, 8, 14, 12, 13, 15, 17, 24, 25, 18, 26, 27, 10, 11, 12, 13, 28, 29, 16, 16, 30, 31, 22, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 6, lbottom 30, right 16, rtop 14, rbottom 31, parity any, 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 }, conformers { { x { { -50497, 10, -4 }, { -29279, 10, -4 }, { -4554, 10, -3 }, { 27669, 10, -4 }, { 37378, 10, -4 }, { -11438, 10, -4 }, { 50924, 10, -4 }, { 3634, 10, -3 }, { -37674, 10, -4 }, { -27014, 10, -4 }, { -35217, 10, -4 }, { -13896, 10, -4 }, { -22098, 10, -4 }, { 26568, 10, -4 }, { 2421, 10, -4 }, { 13044, 10, -4 }, { 54653, 10, -4 }, { 37051, 10, -4 }, { -56774, 10, -4 }, { -1783, 10, -3 }, { -50256, 10, -4 }, { 65162, 10, -4 }, { 46304, 10, -4 }, { 51299, 10, -4 }, { 57829, 10, -4 }, { 26929, 10, -4 }, { 44344, 10, -4 }, { -5444, 10, -4 }, { -20293, 10, -4 }, { 3712, 10, -4 }, { 12143, 10, -4 }, { 48544, 10, -4 }, { 29528, 10, -4 }, { -51304, 10, -4 }, { -57414, 10, -4 }, { -66908, 10, -4 }, { -1178, 10, -3 }, { -1197, 10, -3 }, { -21501, 10, -4 }, { -42312, 10, -4 }, { -5393, 10, -3 }, { -58521, 10, -4 }, { 67413, 10, -4 }, { 71647, 10, -4 }, { 46257, 10, -4 }, { 54037, 10, -4 } }, y { { 6889, 10, -4 }, { 24279, 10, -4 }, { -19601, 10, -4 }, { -20971, 10, -4 }, { -1916, 10, -4 }, { -669, 10, -3 }, { -7083, 10, -4 }, { 11557, 10, -4 }, { 2431, 10, -4 }, { 11219, 10, -4 }, { -10917, 10, -4 }, { 6659, 10, -4 }, { -15478, 10, -4 }, { -974, 10, -3 }, { -11506, 10, -4 }, { -361, 10, -3 }, { -14546, 10, -4 }, { 21496, 10, -4 }, { 11948, 10, -4 }, { 32592, 10, -4 }, { -26674, 10, -4 }, { -11465, 10, -4 }, { 31126, 10, -4 }, { -14004, 10, -4 }, { 1129, 10, -4 }, { 12766, 10, -4 }, { 13013, 10, -4 }, { 13194, 10, -4 }, { -25902, 10, -4 }, { -22272, 10, -4 }, { 7078, 10, -4 }, { -23095, 10, -4 }, { 20981, 10, -4 }, { 20603, 10, -4 }, { 4172, 10, -4 }, { 15109, 10, -4 }, { 29358, 10, -4 }, { 33469, 10, -4 }, { 42636, 10, -4 }, { -3294, 10, -3 }, { -19701, 10, -4 }, { -33118, 10, -4 }, { -17331, 10, -4 }, { -3099, 10, -4 }, { 38107, 10, -4 }, { 32208, 10, -4 } }, z { { 288, 10, -3 }, { 6684, 10, -4 }, { -3506, 10, -4 }, { -11005, 10, -4 }, { -1903, 10, -4 }, { -98, 10, -3 }, { -3358, 10, -4 }, { 3667, 10, -4 }, { 1618, 10, -4 }, { 3538, 10, -4 }, { -16, 10, -2 }, { 2239, 10, -4 }, { -2898, 10, -4 }, { -6067, 10, -4 }, { -2352, 10, -4 }, { -4527, 10, -4 }, { 9019, 10, -4 }, { -7444, 10, -4 }, { -8878, 10, -4 }, { 8478, 10, -4 }, { 7946, 10, -4 }, { 16703, 10, -4 }, { -8255, 10, -4 }, { -11846, 10, -4 }, { -5582, 10, -4 }, { 911, 10, -3 }, { 11018, 10, -4 }, { 3972, 10, -4 }, { -5431, 10, -4 }, { -1492, 10, -4 }, { -5863, 10, -4 }, { 11816, 10, -4 }, { -15272, 10, -4 }, { -1275, 10, -3 }, { -16555, 10, -4 }, { -626, 10, -3 }, { 17018, 10, -4 }, { -736, 10, -4 }, { 10843, 10, -4 }, { 12121, 10, -4 }, { 15542, 10, -4 }, { 4827, 10, -4 }, { 25541, 10, -4 }, { 14349, 10, -4 }, { -16555, 10, -4 }, { -731, 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 "0017599500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874285, 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 { 35532, 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 { "10670039 82 18267040491058393404", "10906281 52 17988377975223977713", "11089746 13 18187638072829682391", "11405975 8 18334859428746727858", "12107183 9 17689152310352158682", "12166972 35 17894915169323367101", "12236239 1 17894912918818727098", "12403259 118 18342736304278064302", "12403260 363 18410008836707654210", "12596602 18 18040713692901189514", "12633257 1 18335703785194896260", "13533116 47 18113616837356688314", "13583140 156 17676776348950612057", "14251764 18 18187361044025266298", "14251764 38 18411706452338167616", "14466204 15 18264201410348215296", "14739800 52 18199180884176480464", "14790565 3 18054241942805987785", "14849402 71 18188491393660931620", "15196674 1 18410577326710068485", "17349148 13 18259990396060785126", "17492 89 18412833464668089278", "17844677 252 18335710467551949078", "21033648 29 17345170252606303658", "21792934 111 18342734127130637297", "21859007 373 17678723553762458813", "23402539 116 18410288108139600759", "23559900 14 18271808969243846662", "245318 6 17390807909042002996", "2838139 119 18042112177640797021", "3004659 81 18411703192958747108", "350125 39 18411700989545682804", "351380 180 18410292501991130786", "4214541 1 18411984619946876158", "474 4 17823704259922425500", "5104073 3 18410298046424522025", "5283173 99 18334570218861094821", "6371009 1 18341603777084131832", "67856867 119 18409726292310480064", "9709674 26 17985840237234600583" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44487, 10, -2 }, { 1509, 10, -2 }, { 325, 10, -2 }, { 104, 10, -2 }, { 649, 10, -2 }, { 204, 10, -2 }, { 15, 10, -2 }, { -264, 10, -2 }, { 22, 10, -1 }, { -18, 10, -2 }, { 23, 10, -2 }, { 88, 10, -2 }, { -4, 10, -2 }, { -123, 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 { 90265, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2599, 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 { 2, 11, 13, 5, 22, 8, 31, 39, 34, 20, 15, 10, 30, 17, 19, 35, 32, 21, 40, 7, 38, 9, 29, 6, 33, 12, 14, 26, 16, 18, 3, 36, 25, 23, 37, 27, 4, 24, 28, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 0.62", "15 -0.18", "16 -0.14", "17 -0.29", "18 -0.29", "19 0.28", "2 -0.36", "20 0.28", "21 0.28", "22 -0.3", "23 -0.3", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.66", "6 0.03", "7 0.44", "8 0.44", "9 0.08" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }