PC-Compounds ::= { { id { id cid 53029017 }, 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 { o, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 10, 15, 25, 31, 7, 9, 10, 11, 12, 15, 21, 40, 12, 14, 10, 11, 32, 33, 15, 34, 35, 13, 16, 19, 20, 17, 36, 18, 37, 18, 38, 39, 23, 41, 24, 42, 22, 26, 27, 28, 25, 43, 25, 44, 29, 45, 30, 46, 47, 48, 49, 30, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, 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, 53, 54 }, conformers { { x { { 4665, 10, -4 }, { -24558, 10, -4 }, { 78409, 10, -4 }, { -3083, 10, -4 }, { 23364, 10, -4 }, { -38424, 10, -4 }, { -1798, 10, -4 }, { 16329, 10, -4 }, { -1472, 10, -3 }, { 5585, 10, -4 }, { 26401, 10, -4 }, { 10634, 10, -4 }, { 40128, 10, -4 }, { -13554, 10, -4 }, { -26286, 10, -4 }, { 10772, 10, -4 }, { -13159, 10, -4 }, { -973, 10, -4 }, { 42172, 10, -4 }, { 50948, 10, -4 }, { -5144, 10, -3 }, { -62719, 10, -4 }, { 55036, 10, -4 }, { 63812, 10, -4 }, { 65856, 10, -4 }, { -52908, 10, -4 }, { -75466, 10, -4 }, { -61446, 10, -4 }, { -65655, 10, -4 }, { -76933, 10, -4 }, { 89012, 10, -4 }, { 11851, 10, -4 }, { 2094, 10, -3 }, { -12279, 10, -4 }, { -17302, 10, -4 }, { -23442, 10, -4 }, { 20281, 10, -4 }, { -22396, 10, -4 }, { -565, 10, -4 }, { -37984, 10, -4 }, { 33957, 10, -4 }, { 49587, 10, -4 }, { 56564, 10, -4 }, { 71762, 10, -4 }, { -44726, 10, -4 }, { -84363, 10, -4 }, { -7124, 10, -3 }, { -56108, 10, -4 }, { -56157, 10, -4 }, { -66814, 10, -4 }, { -86857, 10, -4 }, { 90196, 10, -4 }, { 8779, 10, -3 }, { 98276, 10, -4 } }, y { { -21886, 10, -4 }, { -1112, 10, -3 }, { -1701, 10, -3 }, { -14, 10, -3 }, { 14917, 10, -4 }, { -5794, 10, -4 }, { 14067, 10, -4 }, { -4695, 10, -4 }, { -4942, 10, -4 }, { -9764, 10, -4 }, { 3415, 10, -4 }, { 20677, 10, -4 }, { -1974, 10, -4 }, { 21889, 10, -4 }, { -7714, 10, -4 }, { 34606, 10, -4 }, { 35666, 10, -4 }, { 42035, 10, -4 }, { -15753, 10, -4 }, { 6753, 10, -4 }, { -7361, 10, -4 }, { -504, 10, -3 }, { -20806, 10, -4 }, { 1701, 10, -4 }, { -12077, 10, -4 }, { -1127, 10, -3 }, { -6629, 10, -4 }, { -833, 10, -4 }, { -12858, 10, -4 }, { -10537, 10, -4 }, { -7525, 10, -4 }, { 1423, 10, -4 }, { -13147, 10, -4 }, { -14401, 10, -4 }, { 221, 10, -3 }, { 17557, 10, -4 }, { 3982, 10, -3 }, { 41359, 10, -4 }, { 52752, 10, -4 }, { -2993, 10, -4 }, { -22825, 10, -4 }, { 17519, 10, -4 }, { -31546, 10, -4 }, { 9036, 10, -4 }, { -13264, 10, -4 }, { -4863, 10, -4 }, { 583, 10, -4 }, { 87, 10, -2 }, { -8464, 10, -4 }, { -15901, 10, -4 }, { -11773, 10, -4 }, { -1726, 10, -4 }, { -1125, 10, -4 }, { -13185, 10, -4 } }, z { { -238, 10, -4 }, { -10658, 10, -4 }, { 3658, 10, -4 }, { 2961, 10, -4 }, { 1157, 10, -4 }, { 7543, 10, -4 }, { 88, 10, -3 }, { -11606, 10, -4 }, { 10432, 10, -4 }, { -235, 10, -3 }, { -3933, 10, -4 }, { -582, 10, -4 }, { -1941, 10, -4 }, { 37, 10, -3 }, { 1, 10, -1 }, { -275, 10, -3 }, { -1836, 10, -4 }, { -3465, 10, -4 }, { -1214, 10, -4 }, { -788, 10, -4 }, { 2214, 10, -4 }, { 10084, 10, -4 }, { 668, 10, -4 }, { 1094, 10, -4 }, { 1822, 10, -4 }, { -11095, 10, -4 }, { 4647, 10, -4 }, { 24366, 10, -4 }, { -16534, 10, -4 }, { -8663, 10, -4 }, { 4758, 10, -4 }, { -19526, 10, -4 }, { -16793, 10, -4 }, { 1541, 10, -3 }, { 18323, 10, -4 }, { 1399, 10, -4 }, { -3745, 10, -4 }, { -2295, 10, -4 }, { -5145, 10, -4 }, { 17301, 10, -4 }, { -181, 10, -3 }, { -1397, 10, -4 }, { 1285, 10, -4 }, { 1895, 10, -4 }, { -17859, 10, -4 }, { 10633, 10, -4 }, { 29069, 10, -4 }, { 25113, 10, -4 }, { 30172, 10, -4 }, { -26897, 10, -4 }, { -12899, 10, -4 }, { -4458, 10, -4 }, { 13563, 10, -4 }, { 6184, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0329289900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1273092, 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 { 45686, 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 { "10 15 12679463083857542150", "10050765 1 18050004390236752070", "10076449 9 18408323285524731124", "102385 1 17761775061519087818", "10411042 1 18410011035372746340", "10670039 82 16370714912704494367", "10674148 151 13479131311619217310", "11297750 10 18337659871994582976", "11410812 94 16298656189032138860", "12166972 35 18202001070991901617", "12202916 173 18410011035304499346", "12236239 1 17775288287674588223", "12645989 146 18338795719503476167", "12760667 363 18408887321693324033", "12788726 201 18187920630391275178", "12977781 61 17628648444164219988", "13540713 4 17770509638409927094", "13590594 115 18410296913355775113", "13631057 29 18337389345373825712", "13811026 1 18334852814428546008", "14068700 675 17989208161699292137", "14150022 121 17418097568404405200", "14251764 18 18273497883971465282", "15021287 119 18342741840981415423", "15183329 4 18113332007736186979", "15198563 99 18114177476064337109", "15264996 74 17987510426459449913", "15320294 125 17203038690970647215", "15419008 47 17749101206467101285", "15439362 3 18049156962998295541", "15849732 13 17989204867522361183", "15927050 60 17760368790478702288", "16087824 20 18265614278780848525", "16126227 98 9367336046725251270", "17492 89 18121780522288665130", "18006028 8 18408603660631020214", "20028762 73 18131634495256082335", "21033648 29 17386557099053020541", "21236236 1 18339361864116356976", "21267235 1 18410296883464434158", "21792934 111 18411410722634001224", "21792961 116 17967525744774840590", "22224240 67 17203608190433033462", "22311459 1 18410856564563037086", "23522609 53 18055384484999108257", "23559900 14 18265049309806708523", "24771293 8 18130793382009089392", "249057 3 18341330089479351631", "25019877 29 17275107223409394279", "283562 15 18264206920316456928", "3103668 31 18115582639788987797", "3178227 256 18335715970043476139", "335352 9 18410575123355091510", "3383291 50 18260268551154871010", "3633792 109 17167864154140455806", "4112364 45 13470394626157361218", "437815 12 18333448759770925549", "484989 97 18335695023177178892", "5104073 3 18269266860781272744", "5219985 9 18413107264495751480", "5265222 85 15936988446938667298", "58083652 198 18408042935666272617", "5969126 39 18411696556648991869", "9663363 56 18408879637780664066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60541, 10, -2 }, { 2211, 10, -2 }, { 327, 10, -2 }, { 116, 10, -2 }, { 444, 10, -2 }, { 486, 10, -2 }, { 26, 10, -2 }, { -1721, 10, -2 }, { 248, 10, -2 }, { 118, 10, -2 }, { -51, 10, -2 }, { -251, 10, -2 }, { -3, 10, -1 }, { -95, 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 { 1320377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3251, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 109, 84, 57, 103, 69, 15, 27, 95, 73, 59, 92, 83, 24, 98, 28, 102, 111, 39, 104, 79, 93, 106, 66, 37, 58, 61, 40, 51, 12, 91, 88, 108, 30, 110, 86, 42, 100, 23, 55, 82, 63, 97, 101, 6, 43, 105, 49, 41, 62, 64, 53, 77, 67, 85, 94, 72, 112, 11, 78, 56, 17, 45, 107, 32, 76, 14, 48, 7, 20, 4, 89, 18, 2, 33, 16, 52, 74, 90, 75, 25, 46, 31, 3, 44, 5, 38, 81, 87, 99, 47, 34, 50, 70, 68, 35, 29, 9, 21, 22, 26, 60, 19, 80, 65, 8, 10, 54, 71, 36, 13 } } } } }, 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 -0.57", "10 0.57", "11 0.3", "12 0.18", "13 0.09", "14 -0.15", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.12", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.63", "50 0.15", "51 0.15", "6 -0.55", "7 0.12", "8 0.12", "9 0.36" } }, { 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 { 64, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 13 19 20 23 24 25 rings", "6 21 22 26 27 29 30 rings", "6 7 12 14 16 17 18 rings", "7 4 5 7 8 10 11 12 rings" } } }, count { heavy-atom 31, 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 9 } } }