PC-Compounds ::= { { id { id cid 70569 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 14, 8, 12, 14, 13, 14, 17, 11, 16, 19, 13, 16, 8, 9, 20, 21, 22, 23, 10, 24, 25, 15, 26, 27, 12, 13, 18, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { -3231, 10, -4 }, { 629, 10, -4 }, { -853, 10, -4 }, { -195, 10, -2 }, { -31006, 10, -4 }, { -3948, 10, -3 }, { 22909, 10, -4 }, { 12623, 10, -4 }, { 37252, 10, -4 }, { 4724, 10, -3 }, { -21178, 10, -4 }, { -7942, 10, -4 }, { -26623, 10, -4 }, { -6191, 10, -4 }, { 61719, 10, -4 }, { -41829, 10, -4 }, { -25733, 10, -4 }, { 71595, 10, -4 }, { -304, 10, -2 }, { 22118, 10, -4 }, { 20613, 10, -4 }, { 14845, 10, -4 }, { 13546, 10, -4 }, { 39766, 10, -4 }, { 38004, 10, -4 }, { 46524, 10, -4 }, { 445, 10, -2 }, { 64681, 10, -4 }, { 62397, 10, -4 }, { -51086, 10, -4 }, { -18934, 10, -4 }, { -3465, 10, -3 }, { -28569, 10, -4 }, { 69167, 10, -4 }, { 71463, 10, -4 }, { 81755, 10, -4 }, { -22365, 10, -4 }, { -28474, 10, -4 }, { -39927, 10, -4 } }, y { { 20074, 10, -4 }, { -2655, 10, -3 }, { -3256, 10, -4 }, { -16696, 10, -4 }, { 16381, 10, -4 }, { -3572, 10, -4 }, { -1038, 10, -4 }, { -268, 10, -3 }, { -175, 10, -4 }, { 2071, 10, -4 }, { 7263, 10, -4 }, { 9107, 10, -4 }, { -4856, 10, -4 }, { -16333, 10, -4 }, { 331, 10, -3 }, { 9377, 10, -4 }, { -29368, 10, -4 }, { 6248, 10, -4 }, { 30694, 10, -4 }, { -9439, 10, -4 }, { 8019, 10, -4 }, { -1178, 10, -3 }, { 5677, 10, -4 }, { -9408, 10, -4 }, { 8065, 10, -4 }, { -6208, 10, -4 }, { 112, 10, -2 }, { -5976, 10, -4 }, { 11313, 10, -4 }, { 14197, 10, -4 }, { -3778, 10, -3 }, { -30834, 10, -4 }, { -29051, 10, -4 }, { 15694, 10, -4 }, { -1716, 10, -4 }, { 7008, 10, -4 }, { 34615, 10, -4 }, { 32809, 10, -4 }, { 35146, 10, -4 } }, z { { -8187, 10, -4 }, { -4612, 10, -4 }, { -656, 10, -3 }, { 1641, 10, -4 }, { 2285, 10, -4 }, { 749, 10, -3 }, { -371, 10, -4 }, { -1152, 10, -3 }, { -5696, 10, -4 }, { 5685, 10, -4 }, { -301, 10, -4 }, { -5305, 10, -4 }, { 2966, 10, -4 }, { -3221, 10, -4 }, { 891, 10, -4 }, { 6955, 10, -4 }, { 5255, 10, -4 }, { 12077, 10, -4 }, { 528, 10, -4 }, { 6642, 10, -4 }, { 5386, 10, -4 }, { -17217, 10, -4 }, { -1856, 10, -3 }, { -1105, 10, -3 }, { -12893, 10, -4 }, { 12846, 10, -4 }, { 11121, 10, -4 }, { -413, 10, -3 }, { -6575, 10, -4 }, { 9794, 10, -4 }, { 3681, 10, -4 }, { -919, 10, -4 }, { 15819, 10, -4 }, { 17046, 10, -4 }, { 19583, 10, -4 }, { 8082, 10, -4 }, { 6811, 10, -4 }, { -10019, 10, -4 }, { 3508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000113A900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 208377, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35634, 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 { "10319926 262 18340758287798429626", "10411042 1 17978512262987698383", "11132069 177 18336837419715009111", "11315181 36 18187078512312137644", "12107183 9 17901940847484047034", "12236239 1 17530687632287200764", "12251169 10 18334862718311725484", "12390115 104 18127989523973441104", "12596602 18 17385729144468075960", "12616971 3 17095244739862694414", "13140716 1 18193292999124091235", "13214271 11 18343864433019745814", "13288520 33 7925913686100705618", "14178342 30 18334305278812414086", "14341114 328 18113339730672784996", "14420673 8 18191868925704032042", "14844126 61 18263083382457881683", "15042514 8 18264498449854539339", "15183329 4 12031520899971020128", "16945 1 18264795236789963359", "1813 80 16588031169694736238", "200 152 14562525189727087828", "20510252 161 18270690753397311657", "20600515 1 18339374010474040988", "20645477 56 18202283615357088886", "20645477 70 16558479578515847550", "21637258 2 15285646542105161257", "22224240 67 18342461426571567657", "23198884 109 12391515300181218064", "2334 1 17834134300464513447", "23402539 116 18411697708232711031", "2748010 2 17979093883447928255", "2916195 48 18060413612982737968", "5104073 3 18264497173953321338", "5364581 5 18054495075288042952", "58807428 26 18116725023315360747", "5924683 9 18342171232384562734", "90316 7 17676489393374241669", "9981440 41 18337397049891274267", "9995097 60 18201440243190278086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35935, 10, -2 }, { 1205, 10, -2 }, { 265, 10, -2 }, { 94, 10, -2 }, { 273, 10, -1 }, { 46, 10, -2 }, { 0, 10, 0 }, { -409, 10, -2 }, { -524, 10, -2 }, { -403, 10, -2 }, { -5, 10, -2 }, { 5, 10, -1 }, { -3, 10, -2 }, { 48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 74042, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 33, 39, 51, 19, 42, 6, 46, 45, 2, 4, 41, 12, 49, 23, 9, 43, 48, 32, 52, 37, 25, 20, 47, 36, 3, 26, 28, 31, 8, 29, 17, 14, 40, 10, 38, 30, 16, 21, 7, 44, 27, 5, 13, 11, 24, 22, 18, 35, 34, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "11 -0.24", "12 0.71", "13 0.29", "14 0.69", "16 0.04", "17 0.3", "19 0.26", "2 -0.57", "3 -0.42", "30 0.15", "4 -0.42", "5 0.05", "6 -0.57", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "3 5 6 16 cation", "4 7 9 10 15 hydrophobe", "5 5 6 11 13 16 rings", "6 3 4 11 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }