PC-Compounds ::= { { id { id cid 70187175 }, 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 }, element { o, o, o, o, 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, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 18, 14, 19, 17, 20, 20, 6, 7, 22, 23, 8, 9, 10, 11, 12, 13, 24, 15, 25, 16, 26, 14, 27, 14, 28, 17, 29, 17, 30, 31, 32, 33, 34, 35, 36, 21, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 18972, 10, -4 }, { 47073, 10, -4 }, { -45961, 10, -4 }, { -36379, 10, -4 }, { 5902, 10, -4 }, { 16928, 10, -4 }, { -7806, 10, -4 }, { 22908, 10, -4 }, { 2108, 10, -3 }, { -14407, 10, -4 }, { -14029, 10, -4 }, { 33038, 10, -4 }, { 3121, 10, -3 }, { 37189, 10, -4 }, { -27231, 10, -4 }, { -26852, 10, -4 }, { -33453, 10, -4 }, { 25623, 10, -4 }, { 52749, 10, -4 }, { -46191, 10, -4 }, { -60364, 10, -4 }, { 6482, 10, -4 }, { 779, 10, -3 }, { 16551, 10, -4 }, { -9688, 10, -4 }, { -9055, 10, -4 }, { 37695, 10, -4 }, { 34408, 10, -4 }, { -32318, 10, -4 }, { -31649, 10, -4 }, { 21221, 10, -4 }, { 36281, 10, -4 }, { 23816, 10, -4 }, { 60436, 10, -4 }, { 45355, 10, -4 }, { 57808, 10, -4 }, { -65307, 10, -4 }, { -60421, 10, -4 }, { -65661, 10, -4 } }, y { { -11434, 10, -4 }, { 18494, 10, -4 }, { 1169, 10, -4 }, { 21718, 10, -4 }, { -20435, 10, -4 }, { -10036, 10, -4 }, { -14727, 10, -4 }, { -6057, 10, -4 }, { -4428, 10, -4 }, { -15284, 10, -4 }, { -883, 10, -3 }, { 3531, 10, -4 }, { 5159, 10, -4 }, { 9139, 10, -4 }, { -9945, 10, -4 }, { -3491, 10, -4 }, { -4049, 10, -4 }, { -6788, 10, -4 }, { 221, 10, -2 }, { 14703, 10, -4 }, { 1949, 10, -3 }, { -26267, 10, -4 }, { -2789, 10, -3 }, { -7451, 10, -4 }, { -19845, 10, -4 }, { -8375, 10, -4 }, { 6644, 10, -4 }, { 9486, 10, -4 }, { -10414, 10, -4 }, { 1072, 10, -4 }, { -1213, 10, -3 }, { -9318, 10, -4 }, { 3876, 10, -4 }, { 29641, 10, -4 }, { 26798, 10, -4 }, { 13617, 10, -4 }, { 1863, 10, -3 }, { 29994, 10, -4 }, { 13639, 10, -4 } }, z { { -18098, 10, -4 }, { 6103, 10, -4 }, { 666, 10, -4 }, { -5154, 10, -4 }, { 5804, 10, -4 }, { 5743, 10, -4 }, { 4451, 10, -4 }, { -6214, 10, -4 }, { 17821, 10, -4 }, { -7825, 10, -4 }, { 15455, 10, -4 }, { -6093, 10, -4 }, { 17943, 10, -4 }, { 5985, 10, -4 }, { -9097, 10, -4 }, { 14183, 10, -4 }, { 1907, 10, -4 }, { -29829, 10, -4 }, { -6482, 10, -4 }, { -3088, 10, -4 }, { -4183, 10, -4 }, { 15104, 10, -4 }, { -2038, 10, -4 }, { 27225, 10, -4 }, { -16486, 10, -4 }, { 25103, 10, -4 }, { -15318, 10, -4 }, { 27383, 10, -4 }, { -18687, 10, -4 }, { 22799, 10, -4 }, { -38316, 10, -4 }, { -29727, 10, -4 }, { -31568, 10, -4 }, { -4488, 10, -4 }, { -13059, 10, -4 }, { -1122, 10, -3 }, { 5524, 10, -4 }, { -7228, 10, -4 }, { -1174, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042EF8A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 783456, 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 { 25373, 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 { "10498660 4 18201999940951097049", "11069576 57 15410062742419011508", "11796584 16 11527646567890376893", "12251169 10 15068616128005544866", "12596602 18 17095239246019761553", "12633257 1 14923948976280622928", "12644460 14 14707219815977864342", "12670546 177 17346019126979778327", "12788726 201 16953404548424264083", "12892183 10 14635411776360760058", "13257819 101 18271809085893720684", "13675066 3 12107791809206813307", "13965767 371 17603296042711349022", "14251751 18 9943813282849477628", "14341114 328 16009039413846922263", "15163728 17 18410580617034624110", "15238133 3 17385731278797692780", "15342816 4 12894774918713540771", "15475509 8 16805617941326720710", "18186145 218 18060146401349934515", "18915474 69 12247673906899767512", "19377110 9 17168155576335446147", "193927 3 10951757612893215317", "19784866 240 10591766502020921515", "20645477 70 16917355822213480247", "21864079 5 18260833730005816317", "22393880 68 16558465409049530878", "231179 274 18343584066434767242", "23227448 37 18270112539198399621", "23503953 91 16225770713866580715", "23503958 8 8646502833193300903", "235170 7 17704349953418477757", "23557571 272 18201158862111932599", "23559900 14 17274822411570738998", "238 59 16056878035274432214", "270888 7 18334290989429800953", "2838139 119 18195244658165819500", "3004659 81 12679457578210622113", "3060560 45 16487251106270679178", "316301 35 9079108947528377308", "341906 21 18040722441860373397", "3472631 163 18410569608907136277", "34797466 226 18131069308510416109", "38570 142 15648777798167942702", "4028521 119 18131913779825182867", "474 4 17241056392591362703", "5104073 3 17240196642632272817", "57724786 102 17967808358403077400", "633830 44 18260820484279690195", "7097593 13 15213289850845222386", "76465 3 10663820793049676827", "7808743 9 18336262452527671408", "7970288 3 10447933870953692453", "960060 61 15267054822924278169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 1132, 10, -2 }, { 219, 10, -2 }, { 194, 10, -2 }, { 657, 10, -2 }, { 95, 10, -2 }, { 96, 10, -2 }, { 1067, 10, -2 }, { 32, 10, -2 }, { 49, 10, -2 }, { 7, 10, -2 }, { -2, 10, 0 }, { -5, 10, -1 }, { 54, 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 { 866203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2281, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 32, 43, 10, 53, 4, 14, 45, 57, 18, 26, 8, 51, 5, 24, 30, 58, 33, 40, 9, 44, 25, 55, 42, 37, 7, 3, 38, 20, 31, 6, 54, 2, 15, 50, 12, 16, 46, 48, 23, 29, 27, 21, 56, 49, 39, 11, 36, 41, 13, 19, 22, 35, 47, 34, 52, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 0.28", "19 0.28", "2 -0.36", "20 0.66", "21 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.23", "30 0.15", "4 -0.57", "5 0.29", "6 -0.14", "7 -0.14", "8 0.08", "9 -0.15" } }, { 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 { 6, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "6 6 8 9 12 13 14 rings", "6 7 10 11 15 16 17 rings" } } }, count { heavy-atom 21, 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 } } }