PC-Compounds ::= { { id { id cid 3035529 }, 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 }, element { 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, 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, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 5, value 1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 7, 8, 9, 11, 12, 15, 16, 25, 63, 64, 5, 27, 6, 10, 34, 35, 13, 36, 37, 14, 38, 39, 12, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 18, 20, 17, 21, 19, 22, 19, 23, 24, 28, 29, 25, 53, 26, 54, 27, 55, 30, 56, 26, 57, 30, 31, 58, 32, 59, 60, 33, 61, 33, 62, 65 }, order { single, single, single, single, single, single, double, single, single, single, double, 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, single, double, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, 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, 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 }, conformers { { x { { -44337, 10, -4 }, { -1317, 10, -4 }, { -18233, 10, -4 }, { 53513, 10, -4 }, { 54064, 10, -4 }, { 54615, 10, -4 }, { -37158, 10, -4 }, { -45152, 10, -4 }, { -58662, 10, -4 }, { -23016, 10, -4 }, { -37158, 10, -4 }, { -14902, 10, -4 }, { -52193, 10, -4 }, { -58159, 10, -4 }, { 809, 10, -3 }, { 93, 10, -3 }, { 13869, 10, -4 }, { 21057, 10, -4 }, { 24204, 10, -4 }, { 3721, 10, -4 }, { -9642, 10, -4 }, { 15545, 10, -4 }, { 30832, 10, -4 }, { 37558, 10, -4 }, { -7603, 10, -4 }, { 4978, 10, -4 }, { 4386, 10, -3 }, { 4576, 10, -4 }, { -1307, 10, -4 }, { 47226, 10, -4 }, { 375, 10, -4 }, { -5509, 10, -4 }, { -4667, 10, -4 }, { -36228, 10, -4 }, { -42877, 10, -4 }, { -35143, 10, -4 }, { -50886, 10, -4 }, { -63878, 10, -4 }, { -63785, 10, -4 }, { -17774, 10, -4 }, { -23483, 10, -4 }, { -28648, 10, -4 }, { -44125, 10, -4 }, { -33694, 10, -4 }, { -14741, 10, -4 }, { -19701, 10, -4 }, { -52623, 10, -4 }, { -62591, 10, -4 }, { -469, 10, -2 }, { -68441, 10, -4 }, { -52915, 10, -4 }, { -54052, 10, -4 }, { -1982, 10, -3 }, { 25173, 10, -4 }, { 28575, 10, -4 }, { 40723, 10, -4 }, { 6762, 10, -4 }, { 8489, 10, -4 }, { -1566, 10, -4 }, { 57355, 10, -4 }, { 1036, 10, -4 }, { -9331, 10, -4 }, { -16716, 10, -4 }, { -27402, 10, -4 }, { -7915, 10, -4 } }, y { { -857, 10, -3 }, { 7166, 10, -4 }, { 52022, 10, -4 }, { -15779, 10, -4 }, { -20678, 10, -4 }, { -25191, 10, -4 }, { -5135, 10, -4 }, { 3577, 10, -4 }, { -13213, 10, -4 }, { -408, 10, -4 }, { -19882, 10, -4 }, { 2824, 10, -4 }, { 14907, 10, -4 }, { -25693, 10, -4 }, { -2232, 10, -4 }, { 20223, 10, -4 }, { 24496, 10, -4 }, { 1092, 10, -4 }, { 14644, 10, -4 }, { -1578, 10, -3 }, { 29324, 10, -4 }, { 38387, 10, -4 }, { -8923, 10, -4 }, { 17519, 10, -4 }, { 42894, 10, -4 }, { 47426, 10, -4 }, { -5729, 10, -4 }, { -20751, 10, -4 }, { -23738, 10, -4 }, { 7492, 10, -4 }, { -33768, 10, -4 }, { -36755, 10, -4 }, { -41769, 10, -4 }, { -1419, 10, -3 }, { 2099, 10, -4 }, { 6329, 10, -4 }, { 479, 10, -4 }, { -5428, 10, -4 }, { -15043, 10, -4 }, { -7277, 10, -4 }, { 8909, 10, -4 }, { -15742, 10, -4 }, { -24239, 10, -4 }, { -27412, 10, -4 }, { -5707, 10, -4 }, { 10183, 10, -4 }, { 23451, 10, -4 }, { 12821, 10, -4 }, { 18585, 10, -4 }, { -29157, 10, -4 }, { -34065, 10, -4 }, { -23967, 10, -4 }, { 26593, 10, -4 }, { 42475, 10, -4 }, { -19392, 10, -4 }, { 27705, 10, -4 }, { 58, 10, -1 }, { -14638, 10, -4 }, { -20224, 10, -4 }, { 10177, 10, -4 }, { -37675, 10, -4 }, { -43023, 10, -4 }, { 61883, 10, -4 }, { 48728, 10, -4 }, { -51911, 10, -4 } }, z { { -10569, 10, -4 }, { 7372, 10, -4 }, { 5966, 10, -4 }, { -3587, 10, -4 }, { -15079, 10, -4 }, { -25548, 10, -4 }, { 193, 10, -3 }, { -19931, 10, -4 }, { -7551, 10, -4 }, { -1145, 10, -4 }, { -18076, 10, -4 }, { 11369, 10, -4 }, { -12792, 10, -4 }, { 991, 10, -4 }, { 6186, 10, -4 }, { 5143, 10, -4 }, { 1323, 10, -4 }, { 248, 10, -3 }, { -39, 10, -4 }, { 9031, 10, -4 }, { 6662, 10, -4 }, { -868, 10, -4 }, { 1279, 10, -4 }, { -3784, 10, -4 }, { 442, 10, -3 }, { 658, 10, -4 }, { -2425, 10, -4 }, { 22012, 10, -4 }, { -123, 10, -3 }, { -4955, 10, -4 }, { 24749, 10, -4 }, { 1508, 10, -4 }, { 14497, 10, -4 }, { 8016, 10, -4 }, { 782, 10, -3 }, { -23364, 10, -4 }, { -28754, 10, -4 }, { -1939, 10, -4 }, { -17059, 10, -4 }, { -7653, 10, -4 }, { -6865, 10, -4 }, { -23563, 10, -4 }, { -25308, 10, -4 }, { -10951, 10, -4 }, { 18153, 10, -4 }, { 17854, 10, -4 }, { -19666, 10, -4 }, { -10204, 10, -4 }, { -3973, 10, -4 }, { 2617, 10, -4 }, { -3672, 10, -4 }, { 10971, 10, -4 }, { 9146, 10, -4 }, { -3826, 10, -4 }, { 3195, 10, -4 }, { -5878, 10, -4 }, { -1136, 10, -4 }, { 30109, 10, -4 }, { -11516, 10, -4 }, { -7848, 10, -4 }, { 34861, 10, -4 }, { -6495, 10, -4 }, { 4304, 10, -4 }, { 8677, 10, -4 }, { 16622, 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 "002E518900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 150464, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35576, 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 { "10675989 125 18334848394970553868", "10693767 8 18272639165126876887", "10930396 42 18047437220123542280", "1100329 8 18119234306091114521", "11285246 1 18341906155788134378", "11445158 3 16665484092442889940", "11578080 2 17465106333150891972", "12788726 201 18410291394237591856", "13140716 1 18119816811769859792", "13149001 5 18191870251824591691", "13911987 19 18187937195784768646", "140371 6 18266745860422852696", "14400156 96 16313061234534556235", "15351339 4 18188475922260005371", "15420108 30 17409950036992861817", "15439362 3 18121494928443878213", "15775530 1 17469603369999272640", "19311894 1 18342455950430866631", "20465049 17 18335976545646325823", "20587220 46 16269104842382589039", "20775438 99 17694759102167651743", "221357 26 18337099177251452277", "22393880 68 18335406972821218031", "23536364 44 18336819784795875237", "23559900 14 18051973920510123544", "24771750 20 17542234900744676068", "283562 15 18337671910670953512", "3178227 256 18261396706462356099", "46194498 28 17824535494886912917", "563151 248 17486806024280489235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64924, 10, -2 }, { 107, 10, -1 }, { 637, 10, -2 }, { 17, 10, -1 }, { 465, 10, -2 }, { 516, 10, -2 }, { 21, 10, -2 }, { -608, 10, -2 }, { 81, 10, -1 }, { -62, 10, -2 }, { -198, 10, -2 }, { -2, 10, -2 }, { -171, 10, -2 }, { 148, 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 { 1412923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3521, 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 "2012.02.08" }, value ivec { 1, 6, 10, 2, 7, 4, 8, 12, 11, 9, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -1.01", "11 0.5", "12 0.49", "15 0.36", "16 0.36", "2 -0.21", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.1", "26 -0.15", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.9", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.5", "5 0.69", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.37", "60 0.15", "61 0.15", "62 0.15", "63 0.4", "64 0.4", "65 0.15", "7 0.5", "8 0.5", "9 0.5" } }, { 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 { 8, 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 cation", "1 3 cation", "1 3 donor", "6 16 17 21 22 25 26 rings", "6 18 19 23 24 27 30 rings", "6 2 15 16 17 18 19 rings", "6 20 28 29 31 32 33 rings" } } }, count { heavy-atom 33, 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 3 } } }