PC-Compounds ::= { { id { id cid 69693352 }, 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 { o, o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 12, 19, 20, 28, 10, 15, 32, 19, 21, 40, 18, 19, 24, 47, 48, 28, 29, 49, 10, 11, 13, 30, 31, 12, 14, 18, 16, 33, 17, 34, 20, 35, 36, 17, 37, 38, 39, 24, 22, 25, 23, 41, 26, 28, 42, 43, 27, 44, 27, 45, 46, 50, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, 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 { { -13164, 10, -4 }, { -20425, 10, -4 }, { 54503, 10, -4 }, { -29529, 10, -4 }, { 9764, 10, -4 }, { -3124, 10, -4 }, { -577, 10, -3 }, { 68953, 10, -4 }, { -41985, 10, -4 }, { -34004, 10, -4 }, { -36484, 10, -4 }, { -22855, 10, -4 }, { -55171, 10, -4 }, { -44169, 10, -4 }, { -21937, 10, -4 }, { -62859, 10, -4 }, { -57357, 10, -4 }, { -1672, 10, -3 }, { -1636, 10, -4 }, { -17546, 10, -4 }, { 23829, 10, -4 }, { 33375, 10, -4 }, { 46923, 10, -4 }, { -9355, 10, -4 }, { 2783, 10, -3 }, { 50926, 10, -4 }, { 41379, 10, -4 }, { 56886, 10, -4 }, { 7972, 10, -3 }, { -256, 10, -2 }, { -40519, 10, -4 }, { -23611, 10, -4 }, { -59595, 10, -4 }, { -40053, 10, -4 }, { -28112, 10, -4 }, { -12968, 10, -4 }, { -73126, 10, -4 }, { -63341, 10, -4 }, { -21274, 10, -4 }, { 8548, 10, -4 }, { 30183, 10, -4 }, { -329, 10, -4 }, { -15369, 10, -4 }, { 20741, 10, -4 }, { 61375, 10, -4 }, { 44499, 10, -4 }, { 27, 10, -3 }, { -241, 10, -4 }, { 70164, 10, -4 }, { 89173, 10, -4 }, { 78274, 10, -4 }, { 79736, 10, -4 } }, y { { 10549, 10, -4 }, { -39797, 10, -4 }, { -10895, 10, -4 }, { -17752, 10, -4 }, { 9762, 10, -4 }, { 27498, 10, -4 }, { -60008, 10, -4 }, { -4662, 10, -4 }, { 3393, 10, -4 }, { -6378, 10, -4 }, { 15435, 10, -4 }, { 19017, 10, -4 }, { 17, 10, -3 }, { 24256, 10, -4 }, { -27124, 10, -4 }, { 8991, 10, -4 }, { 21034, 10, -4 }, { 29286, 10, -4 }, { 16314, 10, -4 }, { -38867, 10, -4 }, { 12147, 10, -4 }, { 3178, 10, -4 }, { 5473, 10, -4 }, { -49391, 10, -4 }, { 23413, 10, -4 }, { 16739, 10, -4 }, { 25708, 10, -4 }, { -387, 10, -3 }, { -13616, 10, -4 }, { -157, 10, -3 }, { -9941, 10, -4 }, { -14406, 10, -4 }, { -9176, 10, -4 }, { 33685, 10, -4 }, { -31048, 10, -4 }, { -22359, 10, -4 }, { 6483, 10, -4 }, { 279, 10, -2 }, { 37785, 10, -4 }, { 1169, 10, -4 }, { -5611, 10, -4 }, { -44734, 10, -4 }, { -53499, 10, -4 }, { 30637, 10, -4 }, { 19072, 10, -4 }, { 34518, 10, -4 }, { -56262, 10, -4 }, { -67037, 10, -4 }, { 578, 10, -4 }, { -9059, 10, -4 }, { -23031, 10, -4 }, { -15486, 10, -4 } }, z { { 3177, 10, -4 }, { 9586, 10, -4 }, { 1687, 10, -3 }, { -2761, 10, -4 }, { 1976, 10, -4 }, { -7931, 10, -4 }, { -318, 10, -4 }, { -16, 10, -3 }, { -2472, 10, -4 }, { -1069, 10, -3 }, { 1915, 10, -4 }, { -1286, 10, -4 }, { 734, 10, -4 }, { 951, 10, -3 }, { -1091, 10, -3 }, { 8329, 10, -4 }, { 12717, 10, -4 }, { -8019, 10, -4 }, { -12, 10, -2 }, { -2344, 10, -4 }, { -508, 10, -4 }, { 4284, 10, -4 }, { 1889, 10, -4 }, { -9608, 10, -4 }, { -7694, 10, -4 }, { -5298, 10, -4 }, { -10089, 10, -4 }, { 6889, 10, -4 }, { 3413, 10, -4 }, { -15812, 10, -4 }, { -18794, 10, -4 }, { 485, 10, -3 }, { -2616, 10, -4 }, { 13036, 10, -4 }, { -1906, 10, -3 }, { -15015, 10, -4 }, { 10827, 10, -4 }, { 18633, 10, -4 }, { -12886, 10, -4 }, { 7313, 10, -4 }, { 9841, 10, -4 }, { -1367, 10, -3 }, { -17768, 10, -4 }, { -11578, 10, -4 }, { -712, 10, -3 }, { -15623, 10, -4 }, { 6991, 10, -4 }, { -5209, 10, -4 }, { -876, 10, -3 }, { 38, 10, -3 }, { -1943, 10, -4 }, { 1418, 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 "04276FA800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708109, 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 { 60897, 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 { "10305334 12 18413388726825171423", "11524674 6 17632292363221713357", "12107183 9 18409162208607434250", "13974486 27 17262723175688261662", "14117953 113 18410290268239086797", "14444916 359 18269004102238673262", "14840074 17 18113339708570402613", "14866123 147 18341332301292595615", "15250474 111 18336821013483289694", "15439362 3 17399505728843904573", "16112460 7 18127979611473726386", "16719943 64 18412826897747262151", "20771845 38 18339642244440962195", "21033648 29 15410622441235910241", "21049683 271 10591749980030820185", "21133410 171 17118269767258325934", "21267235 1 18114750335198230168", "229767 44 18410572890045859399", "23516275 137 18048620143599212186", "23522609 53 18046097941319738620", "3383291 50 18341327894503448475", "4073 2 18196087970578102904", "463206 1 18335982055951781368", "5104073 3 18272369823343204064", "5309563 4 17043454713615494255", "5385378 56 18126298450422677801", "5912855 24 18119255210008374804", "6176135 31 18412826854902869838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55429, 10, -2 }, { 1679, 10, -2 }, { 592, 10, -2 }, { 109, 10, -2 }, { 2196, 10, -2 }, { 1242, 10, -2 }, { -9, 10, -2 }, { -363, 10, -2 }, { -506, 10, -2 }, { -412, 10, -2 }, { 109, 10, -2 }, { -8, 10, -2 }, { -1, 10, -2 }, { -242, 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 { 1183488, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 27, 76, 72, 61, 58, 83, 84, 54, 91, 88, 34, 31, 62, 52, 90, 44, 11, 28, 57, 4, 86, 55, 40, 24, 89, 39, 45, 75, 81, 32, 15, 60, 18, 30, 22, 59, 43, 47, 67, 51, 78, 82, 85, 33, 37, 9, 92, 64, 73, 63, 80, 74, 21, 46, 66, 14, 38, 79, 70, 42, 26, 19, 25, 17, 48, 1, 87, 69, 29, 53, 20, 35, 68, 56, 7, 36, 77, 5, 10, 8, 65, 16, 13, 41, 71, 12, 50, 23, 6, 2, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.28", "10 0.41", "11 0.05", "12 0.09", "13 -0.15", "14 -0.15", "15 0.33", "16 -0.15", "17 -0.15", "18 0.08", "19 0.56", "2 -0.57", "20 0.45", "21 0.1", "22 -0.15", "23 0.09", "24 0.33", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.54", "29 0.3", "3 -0.57", "32 0.36", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.4", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.36", "48 0.36", "49 0.37", "5 -0.58", "6 -0.57", "7 -0.99", "8 -0.73", "9 -0.14" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 7 cation", "1 7 donor", "1 8 donor", "3 5 6 19 cation", "5 1 6 12 18 19 rings", "6 21 22 23 25 26 27 rings", "6 9 11 13 14 16 17 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 16 } } }