PC-Compounds ::= { { id { id cid 1782242 }, 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 }, element { cl, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 24, 11, 12, 13, 15, 19, 20, 9, 10, 13, 19, 20, 21, 17, 20, 38, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 14, 16, 35, 16, 18, 36, 18, 19, 37, 22, 23, 24, 39, 25, 40, 26, 26, 41, 42 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 17, ltop 8, lbottom 19, right 18, rtop 37, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 25946, 10, -4 }, { -47042, 10, -4 }, { -19764, 10, -4 }, { 1824, 10, -4 }, { 4145, 10, -3 }, { -37499, 10, -4 }, { 24205, 10, -4 }, { 19103, 10, -4 }, { -5129, 10, -3 }, { -3155, 10, -3 }, { -52027, 10, -4 }, { -33288, 10, -4 }, { -32602, 10, -4 }, { -3836, 10, -3 }, { -17293, 10, -4 }, { -28417, 10, -4 }, { 7322, 10, -4 }, { -4764, 10, -4 }, { 10321, 10, -4 }, { 29813, 10, -4 }, { 31678, 10, -4 }, { 25864, 10, -4 }, { 44829, 10, -4 }, { 3315, 10, -3 }, { 52114, 10, -4 }, { 46276, 10, -4 }, { -54842, 10, -4 }, { -57842, 10, -4 }, { -36636, 10, -4 }, { -20875, 10, -4 }, { -62427, 10, -4 }, { -46325, 10, -4 }, { -27395, 10, -4 }, { -29869, 10, -4 }, { -48441, 10, -4 }, { -29346, 10, -4 }, { -5129, 10, -4 }, { 19949, 10, -4 }, { 15753, 10, -4 }, { 49599, 10, -4 }, { 6231, 10, -3 }, { 52067, 10, -4 } }, y { { 42678, 10, -4 }, { 30868, 10, -4 }, { -10587, 10, -4 }, { -1558, 10, -4 }, { -24372, 10, -4 }, { 4565, 10, -4 }, { -8726, 10, -4 }, { -30354, 10, -4 }, { 7892, 10, -4 }, { 13625, 10, -4 }, { 2255, 10, -3 }, { 28049, 10, -4 }, { -8156, 10, -4 }, { -1949, 10, -3 }, { -23633, 10, -4 }, { -29547, 10, -4 }, { -24067, 10, -4 }, { -29661, 10, -4 }, { -976, 10, -3 }, { -21304, 10, -4 }, { 3361, 10, -4 }, { 15713, 10, -4 }, { 286, 10, -3 }, { 27484, 10, -4 }, { 1463, 10, -3 }, { 26941, 10, -4 }, { 1808, 10, -4 }, { 6036, 10, -4 }, { 12148, 10, -4 }, { 11683, 10, -4 }, { 25396, 10, -4 }, { 24454, 10, -4 }, { 30065, 10, -4 }, { 34926, 10, -4 }, { -20573, 10, -4 }, { -39815, 10, -4 }, { -40409, 10, -4 }, { -40207, 10, -4 }, { 1634, 10, -3 }, { -6507, 10, -4 }, { 14217, 10, -4 }, { 36032, 10, -4 } }, z { { -3863, 10, -4 }, { -3242, 10, -4 }, { -2365, 10, -4 }, { 3614, 10, -4 }, { -6119, 10, -4 }, { -625, 10, -4 }, { -669, 10, -4 }, { -4593, 10, -4 }, { 3157, 10, -4 }, { -105, 10, -2 }, { 7249, 10, -4 }, { -5847, 10, -4 }, { 1346, 10, -4 }, { 658, 10, -3 }, { 533, 10, -4 }, { 6052, 10, -4 }, { -2099, 10, -4 }, { -2037, 10, -4 }, { 6, 10, -2 }, { -3888, 10, -4 }, { 1069, 10, -4 }, { -1905, 10, -4 }, { 5767, 10, -4 }, { -194, 10, -4 }, { 7478, 10, -4 }, { 45, 10, -2 }, { 11544, 10, -4 }, { -5439, 10, -4 }, { -20103, 10, -4 }, { -12006, 10, -4 }, { 9136, 10, -4 }, { 16423, 10, -4 }, { 3181, 10, -4 }, { -13647, 10, -4 }, { 10317, 10, -4 }, { 9314, 10, -4 }, { -3826, 10, -4 }, { -6794, 10, -4 }, { -5835, 10, -4 }, { 8481, 10, -4 }, { 112, 10, -2 }, { 5899, 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 "001B31E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747717, 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 { 50777, 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 { "10670039 82 18118133695542911916", "11513181 2 18202003247997047750", "12107183 9 18263348249365342242", "12403259 118 18266446784558704850", "12422481 6 18265029432856227544", "12925494 130 17905046950838345633", "12978246 48 18192711361135501296", "13140716 1 18335980874350712098", "13965767 371 17823130129831425039", "14251764 38 18336264647134659817", "14466204 15 18338226176654150504", "14790565 3 18048884284499449732", "14848178 96 18341888550595505209", "15081414 286 17838626560877536751", "15320467 1 18410855473188384249", "16760501 71 18411144619519134377", "17974551 9 15290098254127243657", "19611394 137 16960703235036720187", "20715895 44 18340482249306089561", "21033648 144 18335412444514504127", "21033648 29 17386563545287106029", "21065198 57 18410013234243092506", "21133410 127 18040998487540818908", "21315763 129 18410290350149556290", "21315764 268 18334572408977625007", "21734292 116 17761774365850547384", "21860390 5 18129664067439580438", "23227448 37 18410572886162056511", "23559900 14 18270962349996967466", "3117164 225 18189599593416730466", "325973 47 18411419492519733257", "469060 322 17976561712216396659", "5081480 168 17485966010223481614", "5104073 3 18334296457102537115", "6287921 2 18189062043308904493", "6371009 1 18123449825219482484", "6608658 132 17405709662925226358", "7808743 9 18410851100979066835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49852, 10, -2 }, { 1193, 10, -2 }, { 525, 10, -2 }, { 8, 10, -1 }, { 165, 10, -2 }, { 163, 10, -2 }, { 0, 10, 0 }, { 877, 10, -2 }, { -196, 10, -2 }, { -2, 10, -2 }, { 63, 10, -2 }, { 11, 10, -2 }, { 11, 10, -2 }, { 106, 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 { 108477, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 273, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 18, 10, 25, 14, 4, 19, 27, 24, 20, 28, 26, 5, 11, 6, 7, 2, 15, 9, 3, 12, 13, 21, 23, 22, 8, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 0.37", "11 0.28", "12 0.28", "13 0.22", "14 -0.15", "15 0.09", "16 -0.15", "17 0.12", "18 -0.11", "19 0.62", "2 -0.56", "20 0.69", "21 0.12", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "3 -0.28", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.82", "7 -0.24", "8 -0.54", "9 0.37" } }, { 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 { 46, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "5 3 13 14 15 16 rings", "5 7 8 17 19 20 rings", "6 2 6 9 10 11 12 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }