PC-Compounds ::= { { id { id cid 70600746 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { p, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11 }, aid2 { 2, 3, 7, 5, 6, 10, 8, 12, 9, 13, 8, 9, 14, 15, 11, 16, 17, 18 }, order { single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -33195, 10, -4 }, { -22882, 10, -4 }, { -45678, 10, -4 }, { 18568, 10, -4 }, { 11548, 10, -4 }, { 11657, 10, -4 }, { -929, 10, -3 }, { -238, 10, -3 }, { -2272, 10, -4 }, { 3309, 10, -3 }, { 40835, 10, -4 }, { 1677, 10, -3 }, { 16827, 10, -4 }, { -7792, 10, -4 }, { -7486, 10, -4 }, { 38058, 10, -4 }, { 51623, 10, -4 }, { 36744, 10, -4 } }, y { { 6146, 10, -4 }, { -2137, 10, -4 }, { 1571, 10, -4 }, { -1936, 10, -4 }, { -13864, 10, -4 }, { 9925, 10, -4 }, { -2069, 10, -4 }, { -13931, 10, -4 }, { 986, 10, -3 }, { -1871, 10, -4 }, { 8305, 10, -4 }, { -23201, 10, -4 }, { 19358, 10, -4 }, { -23255, 10, -4 }, { 19166, 10, -4 }, { -11081, 10, -4 }, { 7152, 10, -4 }, { 17741, 10, -4 } }, z { { 6506, 10, -4 }, { -2882, 10, -4 }, { 462, 10, -4 }, { -684, 10, -4 }, { 1054, 10, -4 }, { -3157, 10, -4 }, { -2155, 10, -4 }, { 319, 10, -4 }, { -3893, 10, -4 }, { 65, 10, -4 }, { 4365, 10, -4 }, { 2999, 10, -4 }, { -4722, 10, -4 }, { 1681, 10, -4 }, { -5968, 10, -4 }, { -2911, 10, -4 }, { 4602, 10, -4 }, { 7792, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435482A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 314093, 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 { 10148, 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 { "10219947 1 18333454226710203877", "11062470 55 17561365088569809320", "11132069 177 18408040727540956907", "12346645 44 18271807891132734633", "12932764 1 13901616373653313693", "13380535 76 18409451396860085803", "14252887 29 18261404307995287427", "14325111 11 18411982450972541382", "16945 1 18186799188570820934", "20279233 1 17385449800069138715", "20645477 70 18264480686059557959", "22485316 2 14201119032880322225", "23235685 24 18409725170986308238", "23402539 116 17489298689870147229", "23402655 69 18340758244669421589", "2748010 2 18045774585941383182", "366044 4 18411981377536977786", "449060 62 18411420605337392050", "528886 8 18410569600048033226", "53812653 166 18413103987477493576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21849, 10, -2 }, { 685, 10, -2 }, { 128, 10, -2 }, { 71, 10, -2 }, { 3, 10, 0 }, { 25, 10, -2 }, { 4, 10, -2 }, { -181, 10, -2 }, { 126, 10, -2 }, { -34, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { -7, 10, -2 }, { -4, 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 { 440402, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1291, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 6, 5, 7, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 0.69", "10 -0.18", "11 -0.3", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.18", "3 -0.59", "4 0.03", "5 -0.15", "6 -0.15", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 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", "1 11 hydrophobe", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 11, 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 } } }