PC-Compounds ::= { { id { id cid 66965832 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 19, 6, 7, 31, 6, 8, 19, 21, 44, 6, 9, 10, 8, 11, 13, 15, 17, 16, 18, 12, 32, 14, 19, 14, 33, 34, 20, 35, 20, 36, 37, 38, 39, 40, 41, 42, 43, 24, 25, 23, 24, 27, 26, 28, 45, 26, 46, 47, 29, 48, 30, 49, 30, 50, 51 }, order { double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -22138, 10, -4 }, { 28021, 10, -4 }, { 38972, 10, -4 }, { -23614, 10, -4 }, { 52415, 10, -4 }, { 40124, 10, -4 }, { 18419, 10, -4 }, { 25505, 10, -4 }, { 59706, 10, -4 }, { 57005, 10, -4 }, { 4566, 10, -4 }, { -2226, 10, -4 }, { 18521, 10, -4 }, { 4608, 10, -4 }, { 71588, 10, -4 }, { 68888, 10, -4 }, { 55132, 10, -4 }, { 4949, 10, -3 }, { -16998, 10, -4 }, { 76177, 10, -4 }, { -37324, 10, -4 }, { -55911, 10, -4 }, { -64921, 10, -4 }, { -42143, 10, -4 }, { -46184, 10, -4 }, { -59895, 10, -4 }, { -60937, 10, -4 }, { -7869, 10, -3 }, { -74648, 10, -4 }, { -83507, 10, -4 }, { 26392, 10, -4 }, { -269, 10, -4 }, { 23741, 10, -4 }, { -749, 10, -4 }, { 774, 10, -2 }, { 72619, 10, -4 }, { 45549, 10, -4 }, { 54121, 10, -4 }, { 62264, 10, -4 }, { 4828, 10, -3 }, { 39642, 10, -4 }, { 54745, 10, -4 }, { 85427, 10, -4 }, { -18077, 10, -4 }, { -35148, 10, -4 }, { -43243, 10, -4 }, { -66649, 10, -4 }, { -54198, 10, -4 }, { -85798, 10, -4 }, { -78405, 10, -4 }, { -9418, 10, -3 } }, y { { -28804, 10, -4 }, { 398, 10, -3 }, { -1376, 10, -3 }, { -5484, 10, -4 }, { 6057, 10, -4 }, { -1402, 10, -4 }, { -5539, 10, -4 }, { -16517, 10, -4 }, { 5589, 10, -4 }, { 13736, 10, -4 }, { -5491, 10, -4 }, { -1723, 10, -3 }, { -28227, 10, -4 }, { -28407, 10, -4 }, { 12801, 10, -4 }, { 20949, 10, -4 }, { -252, 10, -3 }, { 14506, 10, -4 }, { -17802, 10, -4 }, { 20483, 10, -4 }, { -3017, 10, -4 }, { 12674, 10, -4 }, { 1942, 10, -4 }, { 10025, 10, -4 }, { -1357, 10, -3 }, { -11122, 10, -4 }, { 25739, 10, -4 }, { 4591, 10, -4 }, { 28187, 10, -4 }, { 17634, 10, -4 }, { 13309, 10, -4 }, { 3274, 10, -4 }, { -36958, 10, -4 }, { -37482, 10, -4 }, { 12561, 10, -4 }, { 26989, 10, -4 }, { 1207, 10, -4 }, { -13071, 10, -4 }, { -2057, 10, -4 }, { 4542, 10, -4 }, { 1904, 10, -3 }, { 20633, 10, -4 }, { 261, 10, -2 }, { 2814, 10, -4 }, { 18232, 10, -4 }, { -23923, 10, -4 }, { -19516, 10, -4 }, { 34142, 10, -4 }, { -3503, 10, -4 }, { 38338, 10, -4 }, { 19548, 10, -4 } }, z { { 1915, 10, -4 }, { 27, 10, -2 }, { -5003, 10, -4 }, { -709, 10, -4 }, { 539, 10, -4 }, { -682, 10, -4 }, { 407, 10, -4 }, { -4395, 10, -4 }, { 12422, 10, -4 }, { -10164, 10, -4 }, { 2072, 10, -4 }, { -1352, 10, -4 }, { -7787, 10, -4 }, { -6196, 10, -4 }, { 13602, 10, -4 }, { -8982, 10, -4 }, { 24126, 10, -4 }, { -2307, 10, -3 }, { 205, 10, -4 }, { 2901, 10, -4 }, { 11, 10, -3 }, { -252, 10, -4 }, { 174, 10, -3 }, { -1045, 10, -4 }, { 2067, 10, -4 }, { 288, 10, -3 }, { -1389, 10, -4 }, { 2535, 10, -4 }, { -576, 10, -4 }, { 1382, 10, -4 }, { 6257, 10, -4 }, { 6215, 10, -4 }, { -1157, 10, -3 }, { -8893, 10, -4 }, { 22783, 10, -4 }, { -17211, 10, -4 }, { 2789, 10, -3 }, { 21373, 10, -4 }, { 32431, 10, -4 }, { -27451, 10, -4 }, { -21533, 10, -4 }, { -30479, 10, -4 }, { 3822, 10, -4 }, { -2622, 10, -4 }, { -2575, 10, -4 }, { 3054, 10, -4 }, { 4413, 10, -4 }, { -2923, 10, -4 }, { 4062, 10, -4 }, { -1473, 10, -4 }, { 2014, 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 "03FDD14800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 940724, 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 { 45806, 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 { "10 15 18259987084925648307", "10280341 67 18341037567018872913", "10835480 77 18412824651906367953", "10939801 23 18186804720758555444", "11297750 10 17609492731680605326", "11409948 8 18334590053884776913", "11475781 23 18131075939528367044", "11607047 141 17751072505576155267", "12013929 29 17697321716618611985", "125118 31 18408887317161181288", "12522641 68 18202002148702360303", "12539765 74 17845661344099755519", "12988421 55 17894899738055219375", "13248334 5 18122626054698497407", "13540713 4 18340506507187477503", "13673619 4 9223230749980475931", "13685833 64 8070025571120052343", "13782708 43 9367339315369339411", "14294032 229 18340760537380163166", "14565420 104 18260266308960421922", "14931854 50 17489593346075090016", "15183329 4 18272655653411237713", "15392192 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-2 }, { -2421, 10, -2 }, { 346, 10, -2 }, { 145, 10, -2 }, { -67, 10, -2 }, { -324, 10, -2 }, { -31, 10, -2 }, { -21, 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 { 1346571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3165, 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 { 1, 13, 14, 6, 11, 3, 2, 12, 5, 15, 16, 7, 4, 10, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 0.14", "19 0.54", "2 0.03", "20 -0.15", "21 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.27", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.55", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "6 0.13", "7 -0.15", "8 0.23", "9 -0.14" } }, { 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 { 4, 10, 0 } }, { 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 1 acceptor", "1 2 donor", "1 4 donor", "3 2 3 6 cation", "5 2 3 6 7 8 rings", "6 21 22 23 24 25 26 rings", "6 22 23 27 28 29 30 rings", "6 5 9 10 15 16 20 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 7 } } }