PC-Compounds ::= { { id { id cid 45628351 }, 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 }, element { s, o, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 19, 20, 23, 20, 22, 26, 21, 26, 29, 32, 28, 19, 21, 43, 25, 28, 55, 12, 13, 17, 33, 14, 34, 35, 16, 36, 37, 15, 38, 39, 16, 18, 40, 41, 42, 19, 20, 22, 44, 45, 24, 46, 47, 49, 50, 51, 26, 27, 48, 52, 53, 54, 29, 30, 31, 56, 32, 57, 58 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 17, below 33, parity any, type tetrahedral }, tetrahedral { center 25, above 10, top 26, bottom 27, below 48, parity any, 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 }, conformers { { x { { -2345, 10, -3 }, { -3701, 10, -4 }, { -16366, 10, -4 }, { 27416, 10, -4 }, { 62, 10, -3 }, { 46705, 10, -4 }, { 21169, 10, -4 }, { 32447, 10, -4 }, { -501, 10, -4 }, { 38491, 10, -4 }, { -58746, 10, -4 }, { -57816, 10, -4 }, { -49998, 10, -4 }, { -43442, 10, -4 }, { -33492, 10, -4 }, { -36585, 10, -4 }, { -73244, 10, -4 }, { -19943, 10, -4 }, { -13354, 10, -4 }, { -13513, 10, -4 }, { 5786, 10, -4 }, { 20239, 10, -4 }, { 3433, 10, -4 }, { 13718, 10, -4 }, { 47737, 10, -4 }, { 40779, 10, -4 }, { 58727, 10, -4 }, { 31515, 10, -4 }, { 2216, 10, -3 }, { 13823, 10, -4 }, { 7288, 10, -4 }, { 12099, 10, -4 }, { -55027, 10, -4 }, { -64418, 10, -4 }, { -61291, 10, -4 }, { -48931, 10, -4 }, { -54879, 10, -4 }, { -42857, 10, -4 }, { -41007, 10, -4 }, { -79389, 10, -4 }, { -73913, 10, -4 }, { -77576, 10, -4 }, { 5283, 10, -4 }, { 24389, 10, -4 }, { 20605, 10, -4 }, { -361, 10, -3 }, { 8412, 10, -4 }, { 52112, 10, -4 }, { 19399, 10, -4 }, { 20678, 10, -4 }, { 8873, 10, -4 }, { 66112, 10, -4 }, { 63947, 10, -4 }, { 54641, 10, -4 }, { 36561, 10, -4 }, { 1256, 10, -3 }, { -21, 10, -4 }, { 10176, 10, -4 } }, y { { -1956, 10, -3 }, { -672, 10, -4 }, { 1812, 10, -3 }, { -17043, 10, -4 }, { -33884, 10, -4 }, { -26881, 10, -4 }, { 23885, 10, -4 }, { 13999, 10, -4 }, { -1641, 10, -3 }, { 6004, 10, -4 }, { 1511, 10, -4 }, { 5824, 10, -4 }, { -1094, 10, -3 }, { 9608, 10, -4 }, { -379, 10, -4 }, { -9493, 10, -4 }, { -1188, 10, -4 }, { -1747, 10, -4 }, { -11803, 10, -4 }, { 6277, 10, -4 }, { -26859, 10, -4 }, { -28951, 10, -4 }, { 6243, 10, -4 }, { -3105, 10, -4 }, { -403, 10, -3 }, { -17205, 10, -4 }, { -6132, 10, -4 }, { 14303, 10, -4 }, { 23952, 10, -4 }, { 33464, 10, -4 }, { 39635, 10, -4 }, { 33456, 10, -4 }, { 9796, 10, -4 }, { 14365, 10, -4 }, { -2393, 10, -4 }, { -12358, 10, -4 }, { -19907, 10, -4 }, { 10495, 10, -4 }, { 19424, 10, -4 }, { 776, 10, -3 }, { -405, 10, -3 }, { -9267, 10, -4 }, { -11581, 10, -4 }, { -37186, 10, -4 }, { -31499, 10, -4 }, { 9489, 10, -4 }, { 15007, 10, -4 }, { -515, 10, -4 }, { 1879, 10, -4 }, { -6612, 10, -4 }, { -11989, 10, -4 }, { -13404, 10, -4 }, { 3258, 10, -4 }, { -9908, 10, -4 }, { 6589, 10, -4 }, { 35691, 10, -4 }, { 47584, 10, -4 }, { 34646, 10, -4 } }, z { { -10932, 10, -4 }, { 23994, 10, -4 }, { 19947, 10, -4 }, { -4282, 10, -4 }, { -14397, 10, -4 }, { 3441, 10, -4 }, { -20136, 10, -4 }, { 1199, 10, -3 }, { 147, 10, -3 }, { -8927, 10, -4 }, { -10717, 10, -4 }, { 4084, 10, -4 }, { -13432, 10, -4 }, { 8002, 10, -4 }, { 2981, 10, -4 }, { -6931, 10, -4 }, { -1468, 10, -3 }, { 7259, 10, -4 }, { 519, 10, -4 }, { 17366, 10, -4 }, { -5761, 10, -4 }, { -1792, 10, -4 }, { 34303, 10, -4 }, { 40303, 10, -4 }, { -4307, 10, -4 }, { -1224, 10, -4 }, { -14606, 10, -4 }, { -254, 10, -4 }, { -6582, 10, -4 }, { -1175, 10, -4 }, { -12108, 10, -4 }, { -23417, 10, -4 }, { -16906, 10, -4 }, { 6005, 10, -4 }, { 10489, 10, -4 }, { -24254, 10, -4 }, { -94, 10, -2 }, { 18909, 10, -4 }, { 3751, 10, -4 }, { -13236, 10, -4 }, { -25228, 10, -4 }, { -8686, 10, -4 }, { 8306, 10, -4 }, { -7708, 10, -4 }, { 886, 10, -3 }, { 42039, 10, -4 }, { 30015, 10, -4 }, { 5112, 10, -4 }, { 48206, 10, -4 }, { 32608, 10, -4 }, { 44484, 10, -4 }, { -11067, 10, -4 }, { -16741, 10, -4 }, { -24051, 10, -4 }, { -18889, 10, -4 }, { 9325, 10, -4 }, { -11785, 10, -4 }, { -33979, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02B83BBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 514473, 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 { 50805, 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 { "11513181 2 17200532722638287511", "11828532 37 17059488677367244039", "12156800 1 17467311601747555528", "12166972 35 18272654549408911133", "13617811 41 18200295741822332769", "14017578 113 16231082266169202173", "14068700 675 17703512104178163016", "14931854 50 17917439756604631044", "15420108 30 17481447987875008425", "18336668 15 18201153248199150482", "21033648 29 15864359094143187404", "21298829 104 18413393137392522164", "21315764 21 18189905385997175525", "23559900 14 18341321271879655643", "3004659 81 18060419114165827014", "340366 18 18336266854826757044", "4409770 3 15603171880650219254", "463206 1 18271531982602509545", "474 4 18408325514169931895", "484989 97 18129664243708117711", "9981440 41 17398677190849769264" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61135, 10, -2 }, { 1229, 10, -2 }, { 399, 10, -2 }, { 27, 10, -1 }, { 1248, 10, -2 }, { 188, 10, -2 }, { -329, 10, -2 }, { -226, 10, -2 }, { 614, 10, -2 }, { -422, 10, -2 }, { 241, 10, -2 }, { -67, 10, -2 }, { 82, 10, -2 }, { -124, 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 { 1274101, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 134, 46, 94, 5, 26, 101, 83, 86, 76, 37, 36, 78, 106, 80, 95, 128, 48, 4, 107, 70, 129, 69, 60, 136, 100, 112, 22, 118, 27, 31, 123, 21, 96, 108, 121, 29, 32, 130, 49, 16, 104, 41, 30, 51, 109, 6, 88, 105, 38, 120, 119, 114, 63, 135, 93, 125, 42, 122, 111, 72, 127, 97, 59, 11, 66, 81, 10, 3, 132, 126, 99, 117, 110, 7, 74, 79, 65, 85, 35, 89, 12, 87, 53, 58, 113, 103, 33, 57, 90, 14, 131, 39, 77, 50, 98, 8, 67, 56, 15, 24, 62, 44, 19, 18, 64, 20, 54, 23, 47, 71, 116, 68, 52, 133, 124, 9, 13, 91, 115, 2, 73, 55, 45, 43, 40, 102, 17, 84, 34, 75, 28, 25, 92, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 -0.73", "13 0.18", "14 0.18", "15 -0.18", "16 -0.14", "18 -0.09", "19 0.1", "2 -0.43", "20 0.81", "21 0.57", "22 0.34", "23 0.28", "25 0.36", "26 0.66", "28 0.71", "29 0.05", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.01", "4 -0.43", "43 0.37", "5 -0.57", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "6 -0.57", "7 -0.28", "8 -0.57", "9 -0.49" } }, { 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 { 128, 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 { "10", "1 10 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 15 16 18 19 rings", "5 7 29 30 31 32 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }