PC-Compounds ::= { { id { id cid 60184551 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 40, 42, 42 }, aid2 { 10, 18, 16, 23, 76, 39, 42, 41, 42, 11, 13, 16, 12, 25, 26, 15, 22, 27, 10, 11, 14, 43, 12, 44, 45, 46, 47, 48, 23, 24, 49, 50, 51, 52, 16, 17, 19, 20, 21, 53, 54, 21, 28, 22, 29, 30, 31, 55, 56, 57, 58, 59, 32, 60, 61, 62, 63, 64, 65, 66, 67, 33, 68, 34, 69, 35, 70, 36, 71, 37, 38, 35, 72, 36, 73, 74, 75, 39, 77, 40, 78, 41, 41, 79, 80, 81 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 24, bottom 23, below 49, parity counterclockwise, type tetrahedral } }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 4697, 10, -4 }, { 26966, 10, -4 }, { -10964, 10, -4 }, { -61384, 10, -4 }, { -69061, 10, -4 }, { 8082, 10, -4 }, { -24502, 10, -4 }, { 32301, 10, -4 }, { -10595, 10, -4 }, { -4595, 10, -4 }, { 245, 10, -4 }, { -15538, 10, -4 }, { 904, 10, -4 }, { -188, 10, -2 }, { 2859, 10, -3 }, { 21422, 10, -4 }, { 33568, 10, -4 }, { 12055, 10, -4 }, { 31737, 10, -4 }, { 40176, 10, -4 }, { 21602, 10, -4 }, { 39188, 10, -4 }, { -222, 10, -4 }, { 7892, 10, -4 }, { -37477, 10, -4 }, { -18601, 10, -4 }, { 29809, 10, -4 }, { 40433, 10, -4 }, { 46937, 10, -4 }, { 20467, 10, -4 }, { 446, 10, -2 }, { -45981, 10, -4 }, { 39092, 10, -4 }, { 5239, 10, -3 }, { 29106, 10, -4 }, { 51223, 10, -4 }, { -49346, 10, -4 }, { -50459, 10, -4 }, { -57147, 10, -4 }, { -58352, 10, -4 }, { -61531, 10, -4 }, { -6893, 10, -3 }, { -17393, 10, -4 }, { 1156, 10, -4 }, { -4404, 10, -4 }, { 6713, 10, -4 }, { -20669, 10, -4 }, { -11241, 10, -4 }, { -9154, 10, -4 }, { -23079, 10, -4 }, { -27108, 10, -4 }, { -12538, 10, -4 }, { 527, 10, -3 }, { 18011, 10, -4 }, { 8835, 10, -4 }, { -2413, 10, -4 }, { 17646, 10, -4 }, { 939, 10, -3 }, { 175, 10, -3 }, { -36237, 10, -4 }, { -43188, 10, -4 }, { -18271, 10, -4 }, { -24536, 10, -4 }, { -841, 10, -3 }, { 38781, 10, -4 }, { 27606, 10, -4 }, { 21392, 10, -4 }, { 48318, 10, -4 }, { 47931, 10, -4 }, { 12771, 10, -4 }, { 43725, 10, -4 }, { 45841, 10, -4 }, { 5759, 10, -3 }, { 28044, 10, -4 }, { 55526, 10, -4 }, { -11516, 10, -4 }, { -46014, 10, -4 }, { -4781, 10, -3 }, { -61818, 10, -4 }, { -79261, 10, -4 }, { -6457, 10, -3 } }, y { { -3301, 10, -4 }, { 13462, 10, -4 }, { 28702, 10, -4 }, { -13287, 10, -4 }, { -25381, 10, -4 }, { 215, 10, -4 }, { 18966, 10, -4 }, { -17649, 10, -4 }, { -4283, 10, -4 }, { 4625, 10, -4 }, { -10065, 10, -4 }, { 10544, 10, -4 }, { 7942, 10, -4 }, { -16006, 10, -4 }, { -4637, 10, -4 }, { 3699, 10, -4 }, { -1413, 10, -4 }, { 3352, 10, -4 }, { 11622, 10, -4 }, { -12936, 10, -4 }, { 14032, 10, -4 }, { -22945, 10, -4 }, { 22581, 10, -4 }, { 6621, 10, -4 }, { 20283, 10, -4 }, { 322, 10, -2 }, { -24703, 10, -4 }, { 21989, 10, -4 }, { -15818, 10, -4 }, { 26935, 10, -4 }, { -35729, 10, -4 }, { 7988, 10, -4 }, { 34714, 10, -4 }, { -28562, 10, -4 }, { 37188, 10, -4 }, { -38355, 10, -4 }, { 3688, 10, -4 }, { 93, 10, -3 }, { -7636, 10, -4 }, { -10507, 10, -4 }, { -14543, 10, -4 }, { -24522, 10, -4 }, { 1828, 10, -4 }, { 12648, 10, -4 }, { -16342, 10, -4 }, { -16676, 10, -4 }, { 236, 10, -3 }, { 16435, 10, -4 }, { 3723, 10, -4 }, { -21905, 10, -4 }, { -12808, 10, -4 }, { -22721, 10, -4 }, { 7104, 10, -4 }, { -4324, 10, -4 }, { 28336, 10, -4 }, { 23457, 10, -4 }, { 11542, 10, -4 }, { -3923, 10, -4 }, { 11095, 10, -4 }, { 22808, 10, -4 }, { 28582, 10, -4 }, { 38061, 10, -4 }, { 37774, 10, -4 }, { 31805, 10, -4 }, { -30317, 10, -4 }, { -17645, 10, -4 }, { -31492, 10, -4 }, { 20244, 10, -4 }, { -8286, 10, -4 }, { 29109, 10, -4 }, { -43428, 10, -4 }, { 42676, 10, -4 }, { -30824, 10, -4 }, { 47092, 10, -4 }, { -48193, 10, -4 }, { 37911, 10, -4 }, { 902, 10, -3 }, { 4292, 10, -4 }, { -15981, 10, -4 }, { -23668, 10, -4 }, { -33738, 10, -4 } }, z { { -13035, 10, -4 }, { 2433, 10, -3 }, { 35131, 10, -4 }, { 14002, 10, -4 }, { -5378, 10, -4 }, { 2219, 10, -3 }, { -6724, 10, -4 }, { 1232, 10, -3 }, { 5682, 10, -4 }, { -5558, 10, -4 }, { 15102, 10, -4 }, { -1447, 10, -3 }, { 32287, 10, -4 }, { 82, 10, -4 }, { 9793, 10, -4 }, { 19252, 10, -4 }, { -2752, 10, -4 }, { -2328, 10, -3 }, { -8902, 10, -4 }, { -7996, 10, -4 }, { -18399, 10, -4 }, { 1664, 10, -4 }, { 28084, 10, -4 }, { 45757, 10, -4 }, { -13409, 10, -4 }, { -4525, 10, -4 }, { 24745, 10, -4 }, { -5133, 10, -4 }, { -20037, 10, -4 }, { -23867, 10, -4 }, { -101, 10, -4 }, { -11619, 10, -4 }, { -1065, 10, -3 }, { -21955, 10, -4 }, { -20004, 10, -4 }, { -12122, 10, -4 }, { 1239, 10, -4 }, { -22926, 10, -4 }, { 2368, 10, -4 }, { -21503, 10, -4 }, { -8698, 10, -4 }, { 9017, 10, -4 }, { 11736, 10, -4 }, { -905, 10, -4 }, { 22809, 10, -4 }, { 9319, 10, -4 }, { -19642, 10, -4 }, { -22657, 10, -4 }, { 3348, 10, -3 }, { 8267, 10, -4 }, { -6175, 10, -4 }, { -5892, 10, -4 }, { -31003, 10, -4 }, { -28367, 10, -4 }, { 30201, 10, -4 }, { 1749, 10, -3 }, { 46175, 10, -4 }, { 48341, 10, -4 }, { 53653, 10, -4 }, { -24027, 10, -4 }, { -9012, 10, -4 }, { -13792, 10, -4 }, { 2807, 10, -4 }, { -662, 10, -4 }, { 27487, 10, -4 }, { 32775, 10, -4 }, { 23188, 10, -4 }, { 216, 10, -3 }, { -27803, 10, -4 }, { -3124, 10, -3 }, { 7492, 10, -4 }, { -7655, 10, -4 }, { -31225, 10, -4 }, { -24334, 10, -4 }, { -1381, 10, -3 }, { 32056, 10, -4 }, { 10079, 10, -4 }, { -3292, 10, -3 }, { -30194, 10, -4 }, { 12577, 10, -4 }, { 13042, 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 "039657E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1286561, 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 { 66219, 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 { "10169797 241 17676214592850100648", "10940486 97 15802109916803434978", "12166972 35 18271814479797527478", "12422481 6 14404898042621697679", "12633046 712 18129671914756838499", "13761468 95 14790304648121936076", "13782708 43 18202557368088824407", "14068700 675 18130228134443642510", "15001296 14 17676759955666883789", "15799311 1 17489310849497945879", "17909252 39 18114474408617191319", "19311894 1 17974288716433696052", "20775438 99 18042123326642816730", "22393880 68 17095511878143580317", "23559900 14 18335416838028742509", "25222932 49 16771801468311789140", "25223398 141 17201650943175318193", "42767 28 17675923184210055151", "46194498 28 18408042909933145414", "513532 50 18040712580784208542", "57527295 17 17605283882830911196", "57527358 35 18339086990488998292", "86090 222 16588310539805168325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82005, 10, -2 }, { 1438, 10, -2 }, { 431, 10, -2 }, { 367, 10, -2 }, { 2333, 10, -2 }, { 85, 10, -2 }, { -436, 10, -2 }, { -1209, 10, -2 }, { 822, 10, -2 }, { -473, 10, -2 }, { 149, 10, -2 }, { -141, 10, -2 }, { 85, 10, -2 }, { 52, 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 { 179233, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 446, 10, 0 } } } } }, 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 { 1, 14, 7, 45, 69, 9, 53, 66, 59, 61, 51, 41, 56, 34, 50, 72, 25, 70, 26, 60, 63, 68, 76, 65, 30, 16, 52, 3, 57, 43, 33, 38, 44, 67, 40, 5, 11, 54, 32, 49, 21, 71, 8, 64, 23, 2, 4, 22, 62, 39, 55, 18, 48, 28, 58, 24, 13, 27, 75, 74, 15, 31, 46, 37, 17, 29, 6, 12, 47, 19, 73, 10, 20, 35, 42, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "10 0.28", "11 0.3", "12 0.27", "13 0.3", "15 -0.24", "16 0.71", "17 -0.05", "18 0.42", "19 0.05", "2 -0.57", "21 -0.14", "22 -0.15", "23 0.28", "25 0.41", "26 0.27", "27 0.26", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.08", "4 -0.36", "40 -0.15", "41 0.08", "42 0.56", "5 -0.36", "6 -0.66", "68 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.4", "77 0.15", "78 0.15", "79 0.15", "8 0.05" } }, { 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 { 78, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 cation", "5 4 5 39 41 42 rings", "5 8 15 17 20 22 rings", "6 19 21 28 30 33 35 rings", "6 20 22 29 31 34 36 rings", "6 32 37 38 39 40 41 rings" } } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }