PC-Compounds ::= { { id { id cid 452705 }, 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 }, element { cl, s, s, 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, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41 }, aid2 { 3, 5, 6, 7, 38, 8, 9, 42, 18, 19, 12, 22, 24, 13, 23, 27, 14, 16, 15, 17, 18, 20, 19, 21, 30, 35, 31, 36, 25, 26, 28, 43, 44, 29, 45, 46, 28, 47, 48, 29, 49, 50, 32, 51, 52, 34, 35, 34, 36, 33, 53, 54, 55, 56, 57, 58, 32, 59, 60, 33, 61, 62, 63, 64, 65, 66, 37, 67, 68, 38, 39, 40, 41, 69, 42, 70, 42, 71 }, order { single, single, double, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -65742, 10, -4 }, { -14796, 10, -4 }, { -50244, 10, -4 }, { 20612, 10, -4 }, { -18161, 10, -4 }, { -22291, 10, -4 }, { -404, 10, -4 }, { -51756, 10, -4 }, { -50431, 10, -4 }, { -8452, 10, -4 }, { 51442, 10, -4 }, { -6976, 10, -4 }, { 3835, 10, -3 }, { 663, 10, -3 }, { 35687, 10, -4 }, { -1883, 10, -3 }, { 27353, 10, -4 }, { 7864, 10, -4 }, { 22383, 10, -4 }, { 18563, 10, -4 }, { 47132, 10, -4 }, { 3189, 10, -4 }, { 62528, 10, -4 }, { -21943, 10, -4 }, { -3822, 10, -4 }, { 11557, 10, -4 }, { 53821, 10, -4 }, { 15396, 10, -4 }, { 60023, 10, -4 }, { -32523, 10, -4 }, { 29433, 10, -4 }, { -325, 10, -2 }, { 43272, 10, -4 }, { -2274, 10, -4 }, { -17044, 10, -4 }, { 14207, 10, -4 }, { -14156, 10, -4 }, { -20412, 10, -4 }, { -18851, 10, -4 }, { -31537, 10, -4 }, { -29975, 10, -4 }, { -36319, 10, -4 }, { 21358, 10, -4 }, { 27235, 10, -4 }, { 48594, 10, -4 }, { 44732, 10, -4 }, { 487, 10, -3 }, { 391, 10, -4 }, { 6377, 10, -3 }, { 71874, 10, -4 }, { -24087, 10, -4 }, { -21269, 10, -4 }, { 63716, 10, -4 }, { 53751, 10, -4 }, { 23966, 10, -4 }, { 13675, 10, -4 }, { 68417, 10, -4 }, { 59244, 10, -4 }, { -35482, 10, -4 }, { -39961, 10, -4 }, { 21873, 10, -4 }, { 28208, 10, -4 }, { -42362, 10, -4 }, { -30583, 10, -4 }, { 43782, 10, -4 }, { 45153, 10, -4 }, { -259, 10, -2 }, { 6068, 10, -4 }, { -14024, 10, -4 }, { -3668, 10, -3 }, { -33565, 10, -4 } }, y { { -24499, 10, -4 }, { -11176, 10, -4 }, { -37865, 10, -4 }, { 15003, 10, -4 }, { 3078, 10, -4 }, { -19817, 10, -4 }, { -14096, 10, -4 }, { -45414, 10, -4 }, { -44251, 10, -4 }, { 53233, 10, -4 }, { -22045, 10, -4 }, { 40317, 10, -4 }, { -17163, 10, -4 }, { 33911, 10, -4 }, { -33, 10, -2 }, { 31211, 10, -4 }, { -25986, 10, -4 }, { 20493, 10, -4 }, { 1419, 10, -4 }, { 43096, 10, -4 }, { 6597, 10, -4 }, { 62677, 10, -4 }, { -12743, 10, -4 }, { 59854, 10, -4 }, { 11633, 10, -4 }, { -7286, 10, -4 }, { -3618, 10, -3 }, { 56523, 10, -4 }, { 5, 10, -3 }, { 37358, 10, -4 }, { -4093, 10, -3 }, { 50631, 10, -4 }, { -44791, 10, -4 }, { -189, 10, -3 }, { 17919, 10, -4 }, { -21032, 10, -4 }, { -10802, 10, -4 }, { -15443, 10, -4 }, { -14372, 10, -4 }, { -23785, 10, -4 }, { -22714, 10, -4 }, { -27421, 10, -4 }, { 44566, 10, -4 }, { 38771, 10, -4 }, { 108, 10, -2 }, { 14844, 10, -4 }, { 64898, 10, -4 }, { 71899, 10, -4 }, { -10551, 10, -4 }, { -17276, 10, -4 }, { 62506, 10, -4 }, { 69011, 10, -4 }, { -39124, 10, -4 }, { -37859, 10, -4 }, { 63267, 10, -4 }, { 55226, 10, -4 }, { 6982, 10, -4 }, { -2257, 10, -4 }, { 38946, 10, -4 }, { 30704, 10, -4 }, { -46059, 10, -4 }, { -44198, 10, -4 }, { 55346, 10, -4 }, { 48949, 10, -4 }, { -43366, 10, -4 }, { -554, 10, -2 }, { 11671, 10, -4 }, { -28237, 10, -4 }, { -10782, 10, -4 }, { -27417, 10, -4 }, { -2538, 10, -3 } }, z { { -748, 10, -3 }, { 24033, 10, -4 }, { -7068, 10, -4 }, { -1491, 10, -4 }, { 25174, 10, -4 }, { 33269, 10, -4 }, { 23555, 10, -4 }, { 5231, 10, -4 }, { -20099, 10, -4 }, { -1396, 10, -4 }, { -1915, 10, -4 }, { -1869, 10, -4 }, { -2005, 10, -4 }, { -1513, 10, -4 }, { -1347, 10, -4 }, { -276, 10, -3 }, { -2385, 10, -4 }, { -1895, 10, -4 }, { -175, 10, -3 }, { -866, 10, -4 }, { -751, 10, -4 }, { -692, 10, -4 }, { -3764, 10, -4 }, { -1527, 10, -4 }, { -256, 10, -3 }, { -2426, 10, -4 }, { -4703, 10, -4 }, { -7261, 10, -4 }, { 4052, 10, -4 }, { -3108, 10, -4 }, { -2978, 10, -4 }, { 4308, 10, -4 }, { 2085, 10, -4 }, { -2828, 10, -4 }, { -2945, 10, -4 }, { -2714, 10, -4 }, { -3514, 10, -4 }, { 7988, 10, -4 }, { -16099, 10, -4 }, { 6896, 10, -4 }, { -1719, 10, -3 }, { -5693, 10, -4 }, { 964, 10, -3 }, { -5989, 10, -4 }, { -10777, 10, -4 }, { 6061, 10, -4 }, { 99, 10, -2 }, { -5894, 10, -4 }, { -14443, 10, -4 }, { -264, 10, -4 }, { -11934, 10, -4 }, { 4444, 10, -4 }, { -1019, 10, -4 }, { -15545, 10, -4 }, { -618, 10, -3 }, { -18029, 10, -4 }, { 2822, 10, -4 }, { 14758, 10, -4 }, { -13552, 10, -4 }, { 1434, 10, -4 }, { 3082, 10, -4 }, { -13376, 10, -4 }, { 3531, 10, -4 }, { 14989, 10, -4 }, { 12959, 10, -4 }, { 1, 10, -2 }, { -3505, 10, -4 }, { -3244, 10, -4 }, { -25154, 10, -4 }, { 15738, 10, -4 }, { -2709, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006E86100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1138924, 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 { 71311, 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 { "10050765 1 18267582404530893750", "10411042 1 18339077198258260654", "11115154 58 18335974351334580999", "11377469 6 17916318297188148583", "11578080 2 17558236909886658122", "11763715 3 18265917829292953014", "11991303 11 17899989226638841932", "12788726 201 18261668156283634747", "1361 2 17907009934958071378", "13911987 19 17900838346516802630", "140371 6 18335702810052255342", "14068700 686 18271231782385935882", "14400156 413 18051966216040245487", "14790565 3 17474389072101647580", "15200665 1 18049726208982876450", "15320467 1 18194962078569377262", "15361156 5 18191045430006835854", "15400415 2 17330553147485072844", "15439362 3 17690273133417726973", "15444296 8 18342742879609803543", "15484559 13 17692816303754478414", "15927050 60 17833551189281295431", "19301679 30 18410571773486854802", "19304671 126 17611985612899565183", "19311894 1 18193828250680407421", "20101258 96 18410582794525345428", "20587220 46 15398442304836249807", "21133410 171 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10, -1 }, { -1312, 10, -2 }, { -2, 10, 0 }, { -125, 10, -1 }, { -202, 10, -2 }, { -156, 10, -2 }, { -161, 10, -2 }, { -97, 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 { 1832171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.09", "11 -0.84", "12 0.37", "13 0.1", "14 -0.12", "15 -0.14", "16 -0.12", "17 -0.14", "18 0.08", "19 0.08", "2 1.46", "20 0.14", "21 0.14", "22 0.35", "23 0.37", "24 0.35", "26 0.03", "27 0.37", "3 1.49", "30 0.14", "31 0.14", "34 -0.06", "35 -0.15", "36 -0.15", "37 0.03", "38 -0.01", "39 -0.15", "4 -0.16", "40 -0.15", "41 -0.15", "42 -0.01", "5 -0.82", "6 -0.82", "67 0.15", "68 0.15", "69 0.15", "7 -0.82", "70 0.15", "71 0.15", "8 -0.65", "9 -0.65" } }, { 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 { 56, 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 { "14", "1 11 cation", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "4 2 5 6 7 anion", "6 10 12 14 20 22 28 rings", "6 10 12 16 24 30 32 rings", "6 11 13 15 21 23 29 rings", "6 11 13 17 27 31 33 rings", "6 12 14 16 18 25 35 rings", "6 13 15 17 19 26 36 rings", "6 37 38 39 40 41 42 rings", "6 4 18 19 25 26 34 rings" } } }, count { heavy-atom 42, 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 } } }