PC-Compounds ::= { { id { id cid 69590798 }, 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 }, element { s, s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29 }, aid2 { 14, 16, 15, 21, 31, 31, 31, 12, 23, 30, 47, 30, 19, 21, 11, 12, 13, 18, 32, 33, 17, 14, 34, 20, 16, 19, 35, 36, 20, 37, 23, 38, 26, 39, 22, 24, 25, 30, 28, 40, 29, 41, 42, 43, 44, 28, 29, 31, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -22836, 10, -4 }, { 7442, 10, -4 }, { 49763, 10, -4 }, { 67099, 10, -4 }, { 60126, 10, -4 }, { -42964, 10, -4 }, { -51926, 10, -4 }, { -49146, 10, -4 }, { 2267, 10, -3 }, { -33645, 10, -4 }, { -33777, 10, -4 }, { -38201, 10, -4 }, { -2895, 10, -3 }, { -28825, 10, -4 }, { 3211, 10, -4 }, { -9011, 10, -4 }, { -38075, 10, -4 }, { -39123, 10, -4 }, { 12431, 10, -4 }, { -33381, 10, -4 }, { 21057, 10, -4 }, { 29808, 10, -4 }, { -43209, 10, -4 }, { 25246, 10, -4 }, { 42826, 10, -4 }, { 12271, 10, -4 }, { 46716, 10, -4 }, { 33699, 10, -4 }, { 51279, 10, -4 }, { -48324, 10, -4 }, { 55752, 10, -4 }, { -23563, 10, -4 }, { -3998, 10, -3 }, { -25395, 10, -4 }, { -6567, 10, -4 }, { -12018, 10, -4 }, { -41629, 10, -4 }, { -39522, 10, -4 }, { -33471, 10, -4 }, { 15163, 10, -4 }, { 4662, 10, -3 }, { 11005, 10, -4 }, { 21649, 10, -4 }, { 4105, 10, -4 }, { 29941, 10, -4 }, { 61407, 10, -4 }, { -55416, 10, -4 } }, y { { 40397, 10, -4 }, { 18568, 10, -4 }, { -38132, 10, -4 }, { -25186, 10, -4 }, { -30714, 10, -4 }, { -14798, 10, -4 }, { -37968, 10, -4 }, { -46415, 10, -4 }, { 29122, 10, -4 }, { 1703, 10, -4 }, { -8031, 10, -4 }, { -2146, 10, -4 }, { 14758, 10, -4 }, { 23795, 10, -4 }, { 34062, 10, -4 }, { 41131, 10, -4 }, { 6886, 10, -4 }, { -21446, 10, -4 }, { 38031, 10, -4 }, { 19863, 10, -4 }, { 18504, 10, -4 }, { 7022, 10, -4 }, { -23956, 10, -4 }, { -5168, 10, -4 }, { 8116, 10, -4 }, { 5077, 10, -3 }, { -15166, 10, -4 }, { -16261, 10, -4 }, { -2978, 10, -4 }, { -37329, 10, -4 }, { -27031, 10, -4 }, { -9278, 10, -4 }, { -3993, 10, -4 }, { 17771, 10, -4 }, { 51715, 10, -4 }, { 3737, 10, -3 }, { 3895, 10, -4 }, { -29005, 10, -4 }, { 2677, 10, -3 }, { -6765, 10, -4 }, { 17516, 10, -4 }, { 59283, 10, -4 }, { 52238, 10, -4 }, { 50855, 10, -4 }, { -25683, 10, -4 }, { -2029, 10, -4 }, { -4681, 10, -3 } }, z { { 169, 10, -3 }, { -1088, 10, -3 }, { -6157, 10, -4 }, { -8318, 10, -4 }, { 1146, 10, -3 }, { -7375, 10, -4 }, { -13067, 10, -4 }, { 8003, 10, -4 }, { 7148, 10, -4 }, { 7947, 10, -4 }, { 19406, 10, -4 }, { -4733, 10, -4 }, { 9826, 10, -4 }, { -811, 10, -4 }, { -4868, 10, -4 }, { -10048, 10, -4 }, { -15376, 10, -4 }, { 15484, 10, -4 }, { 4589, 10, -4 }, { -1339, 10, -3 }, { -433, 10, -4 }, { -559, 10, -4 }, { 2964, 10, -4 }, { -5578, 10, -4 }, { 4332, 10, -4 }, { 12067, 10, -4 }, { -811, 10, -4 }, { -5705, 10, -4 }, { 4207, 10, -4 }, { -74, 10, -4 }, { -943, 10, -4 }, { 23186, 10, -4 }, { 27491, 10, -4 }, { 19659, 10, -4 }, { -11512, 10, -4 }, { -1988, 10, -3 }, { -25198, 10, -4 }, { 23272, 10, -4 }, { -21783, 10, -4 }, { -9276, 10, -4 }, { 8264, 10, -4 }, { 5306, 10, -4 }, { 17524, 10, -4 }, { 19351, 10, -4 }, { -9599, 10, -4 }, { 8034, 10, -4 }, { -15494, 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 "0425DF0E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 654161, 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 { 4577, 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 { "10928967 22 18196108847964950053", "11069576 57 17901391409144720333", "11227688 84 18339921631546836260", "11409948 41 17622711430480838767", "12107183 9 18269293369267137385", "12202916 173 17984403167015520661", "12655364 74 13664664660016428999", "12655387 17 18339381725263568851", "1361 2 17618505827898121155", "1361 87 18267018367443773100", "13989917 61 17615130322922777715", "14168556 18 18411134767460113248", "14251764 75 8969634431657629370", "14429380 30 18409449223648786506", "14659021 117 18265040336982301528", "14844126 61 18191594046999996721", "14863182 85 17688032328668364501", "14866123 147 18267024956203887761", "14950920 106 17704078420926982811", "15448158 91 18189058766465024962", "15803439 3 17101968051239826477", "17138139 8 17894909582357015770", "17492 89 18339359794263431983", "17909252 39 18192997238406068496", "19246450 95 17982754991007792145", "19301676 85 18265888061075116679", "19311894 1 18266179435233760034", "19315092 285 17629771329483879905", "19611394 137 18126553524303517858", "20775530 9 18114186362588463881", "21133410 171 17539637622452030843", "21133410 58 17978780535688895375", "22440779 20 15693818051060244668", "23559900 14 18338505430990434817", "23569914 152 18053066724127185727", "23572383 38 18337375119540210568", "3044373 233 17754757231455882859", "3383291 50 18194965137335834361", "404807 14 18409733997861987859", "437795 96 17983018842868757358", "4435113 14 17771919225160102654", "4616759 239 17770764742466970752", "463206 1 18337956675318403521", "484985 159 18191301585718495437", "49967989 163 18122919633688652918", "5309563 4 18195250146732915341", "56633871 153 18411149039103545249", "6431902 208 18410011005655621686", "7970288 3 18338236084626685287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60125, 10, -2 }, { 1423, 10, -2 }, { 739, 10, -2 }, { 134, 10, -2 }, { 1082, 10, -2 }, { 86, 10, -2 }, { 13, 10, -2 }, { -2211, 10, -2 }, { -6, 10, -2 }, { -186, 10, -2 }, { 55, 10, -2 }, { -121, 10, -2 }, { 4, 10, -2 }, { 138, 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 { 1293841, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3371, 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 { 2, 3, 53, 5, 46, 36, 24, 15, 67, 58, 54, 56, 71, 44, 21, 7, 61, 8, 31, 66, 38, 19, 29, 22, 23, 52, 33, 39, 37, 60, 62, 51, 40, 49, 10, 73, 65, 25, 68, 32, 12, 16, 57, 55, 72, 4, 59, 11, 35, 74, 14, 13, 20, 42, 41, 34, 28, 9, 45, 17, 26, 30, 1, 48, 69, 43, 78, 63, 6, 18, 27, 75, 76, 64, 50, 47, 70, 77 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.33", "10 -0.14", "11 0.28", "12 0.08", "13 -0.15", "14 0.1", "15 -0.14", "16 0.41", "17 -0.15", "18 -0.29", "19 0.05", "2 -0.08", "20 -0.15", "21 0.33", "22 0.05", "23 0.09", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 0.71", "31 1.16", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.34", "6 -0.16", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 30 anion", "5 2 9 15 19 21 rings", "6 10 12 13 14 17 20 rings", "6 22 24 25 27 28 29 rings", "6 6 10 11 12 18 23 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 1 } } }