PC-Compounds ::= { { id { id cid 49795224 }, 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 }, element { o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38 }, aid2 { 10, 12, 15, 52, 11, 13, 14, 10, 16, 18, 18, 19, 16, 26, 22, 28, 56, 22, 26, 37, 38, 11, 39, 40, 41, 13, 15, 42, 43, 44, 17, 45, 46, 47, 48, 19, 20, 21, 49, 22, 23, 50, 24, 51, 25, 53, 25, 54, 27, 55, 30, 31, 29, 57, 58, 34, 35, 32, 59, 33, 60, 36, 61, 36, 62, 37, 63, 38, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 4, bottom 11, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 15, below 42, parity clockwise, 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 }, conformers { { x { { 411, 10, -4 }, { -12, 10, -4 }, { 25292, 10, -4 }, { -11096, 10, -4 }, { -31678, 10, -4 }, { -8588, 10, -4 }, { -47774, 10, -4 }, { -28575, 10, -4 }, { -93474, 10, -4 }, { 2266, 10, -4 }, { 12584, 10, -4 }, { 12685, 10, -4 }, { 23107, 10, -4 }, { 35292, 10, -4 }, { 9727, 10, -4 }, { -15321, 10, -4 }, { 4126, 10, -3 }, { -21263, 10, -4 }, { -28102, 10, -4 }, { 50619, 10, -4 }, { 37446, 10, -4 }, { -34777, 10, -4 }, { 56163, 10, -4 }, { 42992, 10, -4 }, { 52352, 10, -4 }, { -16051, 10, -4 }, { 58099, 10, -4 }, { -55104, 10, -4 }, { -68511, 10, -4 }, { 69791, 10, -4 }, { 51946, 10, -4 }, { 75333, 10, -4 }, { 57487, 10, -4 }, { -7891, 10, -3 }, { -70579, 10, -4 }, { 69182, 10, -4 }, { -91087, 10, -4 }, { -8313, 10, -3 }, { 5254, 10, -4 }, { 13888, 10, -4 }, { 8772, 10, -4 }, { 16101, 10, -4 }, { 19708, 10, -4 }, { 32483, 10, -4 }, { 43623, 10, -4 }, { 31244, 10, -4 }, { 5613, 10, -4 }, { 18736, 10, -4 }, { -20533, 10, -4 }, { 53672, 10, -4 }, { 30158, 10, -4 }, { -1736, 10, -4 }, { 63443, 10, -4 }, { 39905, 10, -4 }, { -11392, 10, -4 }, { -51961, 10, -4 }, { -49325, 10, -4 }, { -56618, 10, -4 }, { 74715, 10, -4 }, { 42826, 10, -4 }, { 84436, 10, -4 }, { 52698, 10, -4 }, { -77636, 10, -4 }, { -627, 10, -2 }, { 73497, 10, -4 }, { -99518, 10, -4 }, { -85255, 10, -4 } }, y { { -40417, 10, -4 }, { -65849, 10, -4 }, { -28557, 10, -4 }, { -19417, 10, -4 }, { -15708, 10, -4 }, { -171, 10, -4 }, { 8554, 10, -4 }, { 13833, 10, -4 }, { 22862, 10, -4 }, { -26247, 10, -4 }, { -21428, 10, -4 }, { -4747, 10, -3 }, { -4306, 10, -3 }, { -24123, 10, -4 }, { -62357, 10, -4 }, { -7852, 10, -4 }, { -10866, 10, -4 }, { -23755, 10, -4 }, { -5725, 10, -4 }, { -10099, 10, -4 }, { 682, 10, -4 }, { 5612, 10, -4 }, { 2218, 10, -4 }, { 12999, 10, -4 }, { 13766, 10, -4 }, { 1048, 10, -3 }, { 26545, 10, -4 }, { 20081, 10, -4 }, { 21049, 10, -4 }, { 30942, 10, -4 }, { 34463, 10, -4 }, { 4326, 10, -3 }, { 4678, 10, -3 }, { 12712, 10, -4 }, { 3029, 10, -3 }, { 51176, 10, -4 }, { 14003, 10, -4 }, { 30794, 10, -4 }, { -2383, 10, -3 }, { -1062, 10, -3 }, { -23163, 10, -4 }, { -45324, 10, -4 }, { -45641, 10, -4 }, { -48423, 10, -4 }, { -31285, 10, -4 }, { -23896, 10, -4 }, { -64743, 10, -4 }, { -68331, 10, -4 }, { -32757, 10, -4 }, { -19025, 10, -4 }, { 228, 10, -4 }, { -75369, 10, -4 }, { 264, 10, -3 }, { 21905, 10, -4 }, { 17283, 10, -4 }, { 208, 10, -3 }, { 29189, 10, -4 }, { 19772, 10, -4 }, { 24894, 10, -4 }, { 31186, 10, -4 }, { 46685, 10, -4 }, { 52947, 10, -4 }, { 5397, 10, -4 }, { 36939, 10, -4 }, { 60765, 10, -4 }, { 7736, 10, -4 }, { 37823, 10, -4 } }, z { { -2288, 10, -4 }, { -12897, 10, -4 }, { 4883, 10, -4 }, { -1496, 10, -4 }, { 6223, 10, -4 }, { -16101, 10, -4 }, { -2543, 10, -4 }, { -15817, 10, -4 }, { 12267, 10, -4 }, { -3441, 10, -4 }, { 6872, 10, -4 }, { -4426, 10, -4 }, { 5909, 10, -4 }, { 14578, 10, -4 }, { -3217, 10, -4 }, { -7405, 10, -4 }, { 10828, 10, -4 }, { 6594, 10, -4 }, { -2488, 10, -4 }, { 513, 10, -4 }, { 17659, 10, -4 }, { -7013, 10, -4 }, { -2971, 10, -4 }, { 14177, 10, -4 }, { 3861, 10, -4 }, { -19755, 10, -4 }, { 242, 10, -4 }, { -687, 10, -3 }, { -182, 10, -4 }, { 6448, 10, -4 }, { -9455, 10, -4 }, { 2958, 10, -4 }, { -12945, 10, -4 }, { -4147, 10, -4 }, { 1, 10, 0 }, { -6741, 10, -4 }, { 2336, 10, -4 }, { 1585, 10, -3 }, { -13724, 10, -4 }, { 5636, 10, -4 }, { 17029, 10, -4 }, { -14641, 10, -4 }, { 1603, 10, -3 }, { 4014, 10, -4 }, { 14978, 10, -4 }, { 24789, 10, -4 }, { 6648, 10, -4 }, { -4928, 10, -4 }, { 12542, 10, -4 }, { -4884, 10, -4 }, { 25709, 10, -4 }, { -11925, 10, -4 }, { -11038, 10, -4 }, { 19601, 10, -4 }, { -26803, 10, -4 }, { 4049, 10, -4 }, { -484, 10, -3 }, { -17739, 10, -4 }, { 14027, 10, -4 }, { -1439, 10, -3 }, { 7789, 10, -4 }, { -20494, 10, -4 }, { -12053, 10, -4 }, { 13367, 10, -4 }, { -946, 10, -3 }, { -383, 10, -4 }, { 23837, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D09800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1041094, 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 { 8181, 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 { "10673678 19 18411421695789859890", "10838868 160 18339912822663545513", "10908659 184 17822841087587595056", "10920273 25 18412553127694467673", "11505856 67 18052811735206213718", "11578821 258 18195244422286120197", "11828042 163 18410863171066919996", "11828042 53 17685225267921983964", "1200032 147 18260545645786854208", "12013929 112 13686304527078965641", "12539765 74 18202006508320232839", "12677640 9 17977664539279395429", "13008946 62 18272658964973383023", "13726171 33 18189894395808991776", "14017579 51 18120093033779825973", "14026016 13 18340490057778777585", "14114211 80 18412259571095143470", "14251764 75 18408601496199864896", "14340393 14 18335979856591124433", "14664723 55 18342747316595973136", "15150950 15 18411140251516893465", "15392192 104 18334019389442266457", "15419008 91 17605547761944380597", "155225 6 18409730677045276288", "17899979 129 18410293605966576720", "19302320 297 18333724694514163824", "19304671 126 18202571696368755516", "19309040 13 18342452651415604398", "19841028 212 8718827591435535472", "20691028 202 18340200912301393952", "21792964 463 17985564255737586833", "21987483 16 17894352147431882987", "23522609 53 17702666541598701265", "3146121 3 18338233869309894271", "397830 11 18261118427247281667", "4760202 70 18271230696038714191", "5109719 28 18410581660859947973", "5951187 136 18342746183072033046", "6058803 2 18046878724030873850", "6176135 31 18335127709911335936", "68570916 9 18129368308335793375", "7808743 9 18047181136914155282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73542, 10, -2 }, { 2514, 10, -2 }, { 889, 10, -2 }, { 143, 10, -2 }, { 3976, 10, -2 }, { 1003, 10, -2 }, { -1, 10, -2 }, { -4842, 10, -2 }, { 638, 10, -2 }, { -1178, 10, -2 }, { -18, 10, -1 }, { 25, 10, -2 }, { -45, 10, -2 }, { -347, 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 { 1614215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 392, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 110, 125, 16, 77, 79, 123, 124, 129, 104, 69, 40, 52, 120, 59, 83, 45, 82, 17, 89, 116, 97, 19, 65, 126, 54, 131, 70, 85, 118, 100, 115, 68, 73, 24, 102, 88, 44, 60, 41, 11, 108, 26, 31, 61, 107, 49, 76, 47, 43, 106, 127, 42, 122, 38, 66, 117, 64, 50, 99, 48, 25, 29, 80, 67, 109, 22, 46, 27, 15, 63, 75, 119, 30, 55, 121, 128, 112, 78, 74, 37, 32, 92, 21, 53, 84, 90, 57, 98, 86, 10, 56, 81, 18, 105, 114, 33, 95, 71, 113, 6, 87, 34, 35, 58, 91, 9, 20, 12, 14, 3, 94, 130, 93, 2, 51, 111, 39, 36, 4, 103, 13, 62, 7, 8, 28, 23, 5, 96, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.56", "10 0.54", "11 0.27", "12 0.28", "13 0.27", "14 0.41", "15 0.28", "16 0.11", "17 -0.14", "18 0.04", "19 0.23", "2 -0.68", "20 -0.15", "21 -0.15", "22 0.41", "23 -0.15", "24 -0.15", "26 0.47", "28 0.51", "29 -0.14", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.16", "38 0.16", "4 0.05", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.87", "8 -0.62", "9 -0.62" } }, { 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 { 92, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 7 cation", "1 7 donor", "1 9 acceptor", "3 4 5 18 cation", "3 4 6 16 cation", "3 6 8 26 cation", "5 4 5 16 18 19 rings", "6 1 3 10 11 12 13 rings", "6 17 20 21 23 24 25 rings", "6 27 30 31 32 33 36 rings", "6 6 8 16 19 22 26 rings", "6 9 29 34 35 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }