PC-Compounds ::= { { id { id cid 3036 }, 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 }, element { cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 9, 9, 9, 18, 19, 7, 8, 9, 20, 10, 12, 11, 13, 14, 21, 15, 22, 16, 23, 17, 24, 18, 25, 19, 26, 18, 27, 19, 28 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -2142, 10, -4 }, { -14199, 10, -4 }, { 14577, 10, -4 }, { -49625, 10, -4 }, { 50269, 10, -4 }, { -139, 10, -4 }, { -12439, 10, -4 }, { 1288, 10, -3 }, { -232, 10, -4 }, { -13382, 10, -4 }, { 16111, 10, -4 }, { -22996, 10, -4 }, { 20388, 10, -4 }, { -24881, 10, -4 }, { 27823, 10, -4 }, { -34496, 10, -4 }, { 32101, 10, -4 }, { -35439, 10, -4 }, { 3582, 10, -3 }, { 65, 10, -4 }, { -5384, 10, -4 }, { 9929, 10, -4 }, { -22416, 10, -4 }, { 18122, 10, -4 }, { -25487, 10, -4 }, { 30594, 10, -4 }, { -42632, 10, -4 }, { 38228, 10, -4 } }, y { { -24318, 10, -4 }, { -32973, 10, -4 }, { -33014, 10, -4 }, { 23468, 10, -4 }, { 22637, 10, -4 }, { -9042, 10, -4 }, { -97, 10, -3 }, { -87, 10, -3 }, { -237, 10, -2 }, { 7019, 10, -4 }, { 8397, 10, -4 }, { -1404, 10, -4 }, { -3387, 10, -4 }, { 14576, 10, -4 }, { 15761, 10, -4 }, { 6152, 10, -4 }, { 3976, 10, -4 }, { 14142, 10, -4 }, { 1355, 10, -3 }, { -10938, 10, -4 }, { 7494, 10, -4 }, { 10163, 10, -4 }, { -7471, 10, -4 }, { -10483, 10, -4 }, { 2074, 10, -3 }, { 2319, 10, -3 }, { 5736, 10, -4 }, { 2175, 10, -4 } }, z { { -18683, 10, -4 }, { 6082, 10, -4 }, { 3574, 10, -4 }, { -4653, 10, -4 }, { -2446, 10, -4 }, { 5193, 10, -4 }, { 2741, 10, -4 }, { 3227, 10, -4 }, { -865, 10, -4 }, { -8652, 10, -4 }, { 12738, 10, -4 }, { 11849, 10, -4 }, { -7914, 10, -4 }, { -1094, 10, -3 }, { 10962, 10, -4 }, { 9562, 10, -4 }, { -9691, 10, -4 }, { -1833, 10, -4 }, { -252, 10, -4 }, { 16074, 10, -4 }, { -15982, 10, -4 }, { 21478, 10, -4 }, { 20846, 10, -4 }, { -15662, 10, -4 }, { -19872, 10, -4 }, { 18398, 10, -4 }, { 16758, 10, -4 }, { -18488, 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 "00000BDC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 590887, 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 { 10149, 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 { "10165383 225 18339659909034665441", "10498660 4 18409448076961369621", "12173636 292 18265050426012915132", "12403259 415 18337405875837739025", "12500047 106 18269274724360229112", "12532896 13 18410853300060610694", "12730499 353 18338524032630736209", "12788726 201 18050552238599883467", "13134695 92 17832975053740968942", "13140716 1 18189051997892114883", "13294875 104 18129363965532624018", "13583140 156 16660913495567797861", "13681431 1 17622446043242712375", "13955234 65 18119251662555175859", "14123255 52 18409166618968927076", "14142880 1 18263635337236151685", "15309172 13 18409452492123972297", "16945 1 18261396714540639131", "17134986 127 18411416198368689020", "17357779 13 17697305579793036423", "1813 80 17125362325309543078", "18186145 218 18131078120934059112", "18219364 16 18341343270000474425", "18222031 100 11674885484773337048", "18785283 64 18189898608490816058", "20600515 1 8718828712489850350", "20645477 56 18267876158344005664", "20645477 70 18127970806974820717", "21524375 3 18342172263002315470", "21756936 100 16734691873296941876", "2255824 54 18052814746183619663", "23227448 37 18120941860745572380", "23402539 116 17907857662792355366", "23419403 2 17411109128127249759", "23557571 272 17982184610570770756", "23559900 14 17460610116994107791", "238 59 18198900319114865487", "25 1 18060146426934797152", "2748010 2 18129674122037277250", "283562 15 18049715518899304282", "3060560 45 18130782300618809133", "350125 39 18409452496271707858", "3729539 64 18051157825442804310", "458136 41 18339090297792455867", "474 4 18411980226533533529", "495365 180 18193826060215632633", "5845 1 17120838298933431935", "633830 44 17845393067072196145", "6442390 28 18409175423994742899", "7364860 26 18121777231736509355", "7808743 9 18262238949190989556", "81228 2 17836356425579335730", "8272917 22 18055353544433658197", "84936 182 18198339546525623809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40036, 10, -2 }, { 77, 10, -1 }, { 364, 10, -2 }, { 134, 10, -2 }, { 19, 10, -2 }, { 333, 10, -2 }, { 21, 10, -2 }, { -935, 10, -2 }, { 51, 10, -2 }, { -9, 10, -2 }, { 2, 10, -1 }, { -11, 10, -2 }, { 23, 10, -2 }, { 65, 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 { 807142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2251, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.29", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.18", "2 -0.29", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.29", "4 -0.18", "5 -0.18", "6 0.29", "7 -0.14", "8 -0.14", "9 0.87" } }, { 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 { 3, 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 { "2", "6 7 10 12 14 16 18 rings", "6 8 11 13 15 17 19 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 } } }