PC-Compounds ::= { { id { id cid 9386 }, 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 { f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, c, c, c, c, c, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 20, 21, 22, 23, 24, 25, 26, 27, 28, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 7, 10, -4 }, { -2, 10, -3 }, { 12841, 10, -4 }, { 1296, 10, -3 }, { -12885, 10, -4 }, { -13005, 10, -4 }, { 12991, 10, -4 }, { 12869, 10, -4 }, { -12988, 10, -4 }, { -12839, 10, -4 }, { 26059, 10, -4 }, { 36254, 10, -4 }, { -26044, 10, -4 }, { -36284, 10, -4 }, { 26286, 10, -4 }, { 36207, 10, -4 }, { -26071, 10, -4 }, { -36268, 10, -4 }, { -8, 10, -4 }, { -6, 10, -4 }, { 12741, 10, -4 }, { -12771, 10, -4 }, { 12757, 10, -4 }, { -12755, 10, -4 }, { 25266, 10, -4 }, { -25281, 10, -4 }, { 25267, 10, -4 }, { -2528, 10, -3 } }, y { { 6831, 10, -4 }, { -683, 10, -3 }, { 16257, 10, -4 }, { 27053, 10, -4 }, { 16095, 10, -4 }, { 2708, 10, -3 }, { -2708, 10, -3 }, { -16093, 10, -4 }, { -2709, 10, -3 }, { -16104, 10, -4 }, { 702, 10, -3 }, { 13658, 10, -4 }, { 6994, 10, -4 }, { 13628, 10, -4 }, { -715, 10, -3 }, { -13599, 10, -4 }, { -7016, 10, -4 }, { -13658, 10, -4 }, { 7296, 10, -4 }, { -7295, 10, -4 }, { 14608, 10, -4 }, { 14598, 10, -4 }, { -14597, 10, -4 }, { -14608, 10, -4 }, { 7139, 10, -4 }, { 7117, 10, -4 }, { -7117, 10, -4 }, { -7139, 10, -4 } }, z { { 163, 10, -2 }, { -16339, 10, -4 }, { -15159, 10, -4 }, { 3727, 10, -4 }, { -15174, 10, -4 }, { 3604, 10, -4 }, { -3639, 10, -4 }, { 15137, 10, -4 }, { -3615, 10, -4 }, { 15161, 10, -4 }, { 16079, 10, -4 }, { -1958, 10, -4 }, { 16133, 10, -4 }, { -188, 10, -3 }, { -16117, 10, -4 }, { 2139, 10, -4 }, { -16119, 10, -4 }, { 1915, 10, -4 }, { 2616, 10, -4 }, { -2655, 10, -4 }, { -1705, 10, -4 }, { -1677, 10, -4 }, { 1639, 10, -4 }, { 1664, 10, -4 }, { 2526, 10, -4 }, { 2578, 10, -4 }, { -2615, 10, -4 }, { -2566, 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 "000024AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 379253, 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 { 10165, 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 { "10863032 1 17775284962720846769", "10948715 1 18409729564516526897", "10967382 1 18340202011168930069", "11132069 177 18410285891804308312", "11578080 2 17202175526517953513", "12011746 2 18265335006013532565", "12491281 212 17775576316211983345", "13027679 85 18196376046539173865", "13140716 1 18263927820098003899", "13172582 1 18263361404100673634", "13224815 77 18410575114727856491", "14223421 5 18269270330091649264", "144361 1 18343302569524316530", "15309172 13 18339932498003232107", "15881359 60 18193244551180926765", "16945 1 18410856559639789574", "20691752 17 17967813838728411131", "20905425 154 18125165093365562023", "21501502 16 18412825789265378432", "22721475 48 18336273387424515190", "2334 1 17976262661637144582", "23419403 2 16256079877099092297", "23559900 14 18271248223705705822", "2748010 2 18120658199424220750", "296302 2 18412266168101723504", "335352 9 18338797784485862172", "7832392 63 18269837532105053969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4453, 10, -1 }, { 48, 10, -1 }, { 257, 10, -2 }, { 132, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1028243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2226, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.34", "10 -0.34", "11 -0.34", "12 -0.34", "13 -0.34", "14 -0.34", "15 -0.34", "16 -0.34", "17 -0.34", "18 -0.34", "19 0.34", "2 -0.34", "20 0.34", "21 0.68", "22 0.68", "23 0.68", "24 0.68", "25 0.68", "26 0.68", "27 0.68", "28 0.68", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { 16, 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 { "2", "6 19 20 21 23 25 27 rings", "6 19 20 22 24 26 28 rings" } } }, count { heavy-atom 28, 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 } } }