PC-Compounds ::= { { id { id cid 70604100 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 14, 13, 20, 13, 21, 6, 7, 24, 25, 8, 9, 13, 26, 27, 11, 28, 12, 29, 11, 12, 30, 31, 16, 17, 18, 19, 21, 18, 32, 19, 33, 34, 35, 22, 36, 37, 23, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, 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, 40, 41, 42, 43 }, conformers { { x { { 20183, 10, -4 }, { -57297, 10, -4 }, { -60936, 10, -4 }, { 56989, 10, -4 }, { -34334, 10, -4 }, { -19817, 10, -4 }, { -39073, 10, -4 }, { -9926, 10, -4 }, { -16263, 10, -4 }, { 7067, 10, -4 }, { 3516, 10, -4 }, { -2823, 10, -4 }, { -5365, 10, -3 }, { 29093, 10, -4 }, { 47043, 10, -4 }, { 25884, 10, -4 }, { 41277, 10, -4 }, { 34859, 10, -4 }, { 50251, 10, -4 }, { -70931, 10, -4 }, { 56408, 10, -4 }, { -73358, 10, -4 }, { 65838, 10, -4 }, { -35862, 10, -4 }, { -40448, 10, -4 }, { -33187, 10, -4 }, { -37805, 10, -4 }, { -12574, 10, -4 }, { -23878, 10, -4 }, { 1099, 10, -3 }, { -115, 10, -4 }, { 16557, 10, -4 }, { 43833, 10, -4 }, { 32192, 10, -4 }, { 59722, 10, -4 }, { -77549, 10, -4 }, { -72912, 10, -4 }, { -66682, 10, -4 }, { -71243, 10, -4 }, { -83711, 10, -4 }, { 68041, 10, -4 }, { 61154, 10, -4 }, { 75117, 10, -4 } }, y { { -2179, 10, -3 }, { 15686, 10, -4 }, { -3541, 10, -4 }, { 30182, 10, -4 }, { -12106, 10, -4 }, { -14691, 10, -4 }, { 121, 10, -3 }, { -10293, 10, -4 }, { -21476, 10, -4 }, { -19468, 10, -4 }, { -12682, 10, -4 }, { -23865, 10, -4 }, { 3824, 10, -4 }, { -11336, 10, -4 }, { 9718, 10, -4 }, { 1424, 10, -4 }, { -13569, 10, -4 }, { 1195, 10, -3 }, { -3042, 10, -4 }, { 19552, 10, -4 }, { 2069, 10, -3 }, { 32808, 10, -4 }, { 20814, 10, -4 }, { -12261, 10, -4 }, { -20345, 10, -4 }, { 9452, 10, -4 }, { 1199, 10, -4 }, { -5023, 10, -4 }, { -24932, 10, -4 }, { -9342, 10, -4 }, { -29147, 10, -4 }, { 3397, 10, -4 }, { -23496, 10, -4 }, { 21823, 10, -4 }, { -5093, 10, -4 }, { 11913, 10, -4 }, { 20543, 10, -4 }, { 40511, 10, -4 }, { 32023, 10, -4 }, { 3607, 10, -3 }, { 31187, 10, -4 }, { 16089, 10, -4 }, { 1566, 10, -3 } }, z { { -5594, 10, -4 }, { -248, 10, -3 }, { 9738, 10, -4 }, { -6486, 10, -4 }, { 6011, 10, -4 }, { 2919, 10, -4 }, { 198, 10, -4 }, { 11717, 10, -4 }, { -874, 10, -3 }, { -2799, 10, -4 }, { 8858, 10, -4 }, { -11599, 10, -4 }, { 3232, 10, -4 }, { -3827, 10, -4 }, { -263, 10, -4 }, { -8458, 10, -4 }, { 2589, 10, -4 }, { -6675, 10, -4 }, { 4371, 10, -4 }, { -484, 10, -4 }, { 1583, 10, -4 }, { -7378, 10, -4 }, { 13568, 10, -4 }, { 16883, 10, -4 }, { 21, 10, -2 }, { 4396, 10, -4 }, { -10693, 10, -4 }, { 20845, 10, -4 }, { -15681, 10, -4 }, { 16006, 10, -4 }, { -20701, 10, -4 }, { -13676, 10, -4 }, { 6193, 10, -4 }, { -10358, 10, -4 }, { 9285, 10, -4 }, { -4715, 10, -4 }, { 10247, 10, -4 }, { -3377, 10, -4 }, { -18093, 10, -4 }, { -605, 10, -3 }, { 16266, 10, -4 }, { 22244, 10, -4 }, { 10974, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435554400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626382, 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 17631743797847222762", "10554248 39 17774440482051495399", "10740516 88 12614128944334141120", "12403259 118 18115313413340904183", "12633257 1 16153990274142408902", "12895836 83 18202280338186571007", "13167372 99 18408040688891597619", "13782708 43 10447932750061355121", "14123256 34 8574713511656005073", "14251764 30 9079113354301745533", "14428016 30 18114457886516834005", "14739800 52 17823693063127106377", "14931854 50 17703518743886860040", "15238133 3 17967823790320649756", "15519825 34 16443924889523081417", "17134984 74 13110952111605952525", "18335252 114 18271803458747655838", "193927 3 11097842000308557146", "19427546 20 17916019251880161839", "19784866 240 9367353643064059131", "20058555 10 18411139100428597689", "20157964 124 18342460300731460351", "20281389 69 18334579044654618179", "20398071 356 9079110077584706921", "20511986 3 18130780200954885570", "20715895 44 18411700954521007273", "21033648 29 17968105205062504771", "21095086 4 9727344767037734069", "21196832 93 10951757625536076236", "21298829 104 18412263939119724637", "21304253 335 18335146405286128342", "21585482 111 18333732407585084556", "21682296 61 9439394745208253253", "22765269 38 18413670210201217051", "23522609 53 9077990894632877047", "23559900 14 17417543449521331662", "270888 7 18411699906575393292", "2748736 6 18412538799978408369", "2838139 119 18410570678364256671", "2916195 48 18333454227443680467", "312425 54 16877943845174541683", "33382 64 9439394736127558951", "3472631 163 18130793420769108358", "3862424 121 11964214179480663560", "465052 167 10881406425898467626", "474113 269 11458714950193604201", "5104073 3 17967530198709045082", "54039377 194 10665218247234497128", "57724786 102 17750519658155524860", "59682541 52 16486708986903505796", "60123966 16 18058456417402020934", "6327066 14 18343299288211468085", "636775 8 8286210487292245888", "7970288 3 8430326722643724088", "8863177 126 9006474114597201733" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1941, 10, -2 }, { 34, 10, -1 }, { 106, 10, -2 }, { 182, 10, -1 }, { 179, 10, -2 }, { -8, 10, -2 }, { 2349, 10, -2 }, { -159, 10, -2 }, { 63, 10, -2 }, { 77, 10, -2 }, { -24, 10, -2 }, { -8, 10, -2 }, { 132, 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 { 944983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 33, 4, 9, 145, 37, 120, 132, 72, 103, 64, 152, 55, 137, 73, 116, 123, 14, 42, 115, 8, 114, 76, 112, 43, 101, 138, 74, 119, 81, 22, 3, 100, 106, 129, 11, 109, 154, 24, 130, 158, 6, 96, 57, 59, 2, 13, 18, 26, 23, 20, 89, 79, 128, 50, 63, 36, 121, 88, 117, 127, 140, 142, 70, 151, 113, 15, 104, 48, 125, 133, 44, 66, 28, 5, 77, 45, 21, 34, 25, 35, 75, 12, 131, 10, 135, 46, 126, 71, 80, 69, 39, 93, 118, 17, 149, 157, 52, 159, 160, 99, 139, 19, 29, 105, 108, 90, 62, 56, 110, 65, 30, 61, 136, 94, 156, 91, 150, 134, 40, 31, 102, 146, 38, 16, 144, 153, 32, 47, 84, 54, 49, 143, 111, 67, 60, 87, 147, 68, 95, 97, 53, 124, 148, 7, 122, 155, 107, 41, 51, 82, 92, 141, 86, 98, 78, 27, 83, 58, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.17", "10 0.08", "11 -0.15", "12 -0.15", "13 0.66", "14 0.08", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.28", "21 0.42", "23 0.06", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 0.14", "6 -0.14", "7 0.06", "8 -0.15", "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 { 8, 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 3 acceptor", "1 4 acceptor", "6 14 15 16 17 18 19 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 2 } } }