PC-Compounds ::= { { id { id cid 53245569 }, 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, 53, 54 }, element { f, o, o, 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, c, c, 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, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 17, 31, 18, 32, 7, 9, 12, 6, 11, 15, 8, 14, 11, 16, 13, 33, 34, 11, 12, 15, 35, 19, 36, 37, 17, 38, 20, 18, 39, 18, 21, 22, 23, 24, 25, 40, 26, 41, 27, 42, 28, 43, 29, 44, 29, 45, 30, 46, 30, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -72328, 10, -4 }, { 55769, 10, -4 }, { 52463, 10, -4 }, { 745, 10, -3 }, { 677, 10, -4 }, { -13855, 10, -4 }, { 19094, 10, -4 }, { 17788, 10, -4 }, { 9093, 10, -4 }, { -7196, 10, -4 }, { 4317, 10, -4 }, { -5102, 10, -4 }, { 12058, 10, -4 }, { 32148, 10, -4 }, { -18311, 10, -4 }, { 28863, 10, -4 }, { 43276, 10, -4 }, { 41638, 10, -4 }, { 1321, 10, -4 }, { -32442, 10, -4 }, { 2135, 10, -4 }, { -9422, 10, -4 }, { -42149, 10, -4 }, { -36209, 10, -4 }, { -7793, 10, -4 }, { -19352, 10, -4 }, { -55623, 10, -4 }, { -49683, 10, -4 }, { -18537, 10, -4 }, { -5939, 10, -3 }, { 61196, 10, -4 }, { 58107, 10, -4 }, { 16806, 10, -4 }, { -115, 10, -4 }, { -13211, 10, -4 }, { 13122, 10, -4 }, { 21678, 10, -4 }, { 34104, 10, -4 }, { 27639, 10, -4 }, { 10489, 10, -4 }, { -10182, 10, -4 }, { -39412, 10, -4 }, { -29042, 10, -4 }, { -715, 10, -3 }, { -27722, 10, -4 }, { -63183, 10, -4 }, { -52635, 10, -4 }, { -26268, 10, -4 }, { 71177, 10, -4 }, { 54963, 10, -4 }, { 62073, 10, -4 }, { 61573, 10, -4 }, { 50789, 10, -4 }, { 66676, 10, -4 } }, y { { -8127, 10, -4 }, { 2317, 10, -4 }, { -20666, 10, -4 }, { 6318, 10, -4 }, { -27331, 10, -4 }, { -27958, 10, -4 }, { -234, 10, -4 }, { -12023, 10, -4 }, { 18512, 10, -4 }, { -10021, 10, -4 }, { -17008, 10, -4 }, { 1061, 10, -4 }, { 30482, 10, -4 }, { 4337, 10, -4 }, { -18076, 10, -4 }, { -18863, 10, -4 }, { -2485, 10, -4 }, { -1403, 10, -3 }, { 32917, 10, -4 }, { -1548, 10, -3 }, { 26781, 10, -4 }, { 41306, 10, -4 }, { -19155, 10, -4 }, { -9322, 10, -4 }, { 29032, 10, -4 }, { 43556, 10, -4 }, { -16674, 10, -4 }, { -6839, 10, -4 }, { 37419, 10, -4 }, { -10517, 10, -4 }, { 11637, 10, -4 }, { -30868, 10, -4 }, { 17369, 10, -4 }, { 20556, 10, -4 }, { 7005, 10, -4 }, { 39445, 10, -4 }, { 29472, 10, -4 }, { 13192, 10, -4 }, { -27868, 10, -4 }, { 20304, 10, -4 }, { 46124, 10, -4 }, { -23918, 10, -4 }, { -6796, 10, -4 }, { 24265, 10, -4 }, { 50079, 10, -4 }, { -19522, 10, -4 }, { -2149, 10, -4 }, { 39171, 10, -4 }, { 14498, 10, -4 }, { 20622, 10, -4 }, { 71, 10, -2 }, { -26685, 10, -4 }, { -38801, 10, -4 }, { -35158, 10, -4 } }, z { { 7567, 10, -4 }, { 6952, 10, -4 }, { -8214, 10, -4 }, { 11835, 10, -4 }, { -10649, 10, -4 }, { -10322, 10, -4 }, { 6956, 10, -4 }, { -831, 10, -4 }, { 19701, 10, -4 }, { 1989, 10, -4 }, { -3547, 10, -4 }, { 9049, 10, -4 }, { 10676, 10, -4 }, { 9394, 10, -4 }, { -2913, 10, -4 }, { -5914, 10, -4 }, { 4335, 10, -4 }, { -3285, 10, -4 }, { 353, 10, -4 }, { -17, 10, -3 }, { -12147, 10, -4 }, { 3317, 10, -4 }, { -9489, 10, -4 }, { 11766, 10, -4 }, { -21683, 10, -4 }, { -6217, 10, -4 }, { -6872, 10, -4 }, { 14383, 10, -4 }, { -18718, 10, -4 }, { 5064, 10, -4 }, { -2373, 10, -4 }, { 6, 10, -4 }, { 27412, 10, -4 }, { 25344, 10, -4 }, { 13053, 10, -4 }, { 16927, 10, -4 }, { 5531, 10, -4 }, { 15368, 10, -4 }, { -1187, 10, -3 }, { -14657, 10, -4 }, { 13028, 10, -4 }, { -18867, 10, -4 }, { 195, 10, -2 }, { -3142, 10, -3 }, { -3907, 10, -4 }, { -14129, 10, -4 }, { 23723, 10, -4 }, { -26142, 10, -4 }, { 1056, 10, -4 }, { -2886, 10, -4 }, { -12295, 10, -4 }, { 9508, 10, -4 }, { 1835, 10, -4 }, { -5259, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032C768100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1377116, 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 { 5209, 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 { "10688039 33 18334859402575776348", "10940486 97 17983859157409341119", "11421498 54 17822002082298529659", "12058002 1 17097239158654550242", "12156800 1 18050879665727035733", "12166972 35 18199466739940211435", "12293681 25 17199113202283566422", "12293681 4 18041003972244372051", "12422481 6 18265913383706259353", "12788726 201 18259976081382972984", "13965767 371 17837742858503145209", "14713325 29 18119811309203921134", "14955137 171 18335993064048088331", "15276724 80 18410294718400159484", "15419008 47 17967243218538348005", "15420108 30 17115765165358219264", "15439362 3 18122905605766541457", "15775530 1 17985232323516763392", "16993438 75 18192991518037118033", "17357779 13 18338498799291755365", "17980427 26 16197590368080434056", "1813 80 18335418006043477723", "18336668 15 18342744056831483017", "20642791 105 18194114110945697978", "21133410 90 17489579044894986553", "21285901 2 18272377455684269950", "21304303 64 17971191671625061308", "21360442 67 17469311545001978109", "21641784 216 18115040644695569428", "22182313 1 18128511835510362288", "23559900 14 18267300010193792163", "23845131 108 17473827225812714609", "24771293 8 17986942154260041416", "24771750 20 17539703807617896260", "25223398 141 18191589649280286292", "340366 18 18267304429466914143", "4144715 1 18042973271497104203", "4409770 3 18123464986427546655", "469060 322 16732986362583147740", "484989 97 18269271271211635468", "513202 73 18263086509077729474", "513532 50 17843133750891864909", "7237137 82 18337965467891411940" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62459, 10, -2 }, { 124, 10, -1 }, { 525, 10, -2 }, { 15, 10, -1 }, { 115, 10, -2 }, { 625, 10, -2 }, { 11, 10, -2 }, { -1084, 10, -2 }, { -139, 10, -2 }, { 113, 10, -2 }, { 202, 10, -2 }, { 68, 10, -2 }, { 94, 10, -2 }, { 129, 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 { 1385336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3372, 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, 19, 14, 11, 2, 7, 8, 17, 16, 12, 13, 3, 18, 4, 5, 10, 6, 15, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.19", "10 0.03", "11 0.35", "12 -0.05", "13 0.14", "14 -0.15", "15 0.35", "16 -0.15", "17 0.08", "18 0.08", "19 -0.14", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 0.28", "32 0.28", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.45", "6 -0.45", "7 0.1", "8 0.09", "9 0.37" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 5 6 10 11 15 rings", "6 19 21 22 25 26 29 rings", "6 20 23 24 27 28 30 rings", "6 4 7 8 10 11 12 rings", "6 7 8 14 16 17 18 rings" } } }, count { heavy-atom 32, 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 } } }