PC-Compounds ::= { { id { id cid 7478 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 11, 11, 11 }, aid2 { 5, 11, 10, 19, 10, 6, 7, 10, 8, 9, 8, 12, 9, 13, 14, 15, 16, 17, 18 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 30605, 10, -4 }, { -2928, 10, -3 }, { -33253, 10, -4 }, { -10736, 10, -4 }, { 1705, 10, -3 }, { -487, 10, -3 }, { -2711, 10, -4 }, { 9023, 10, -4 }, { 11183, 10, -4 }, { -25221, 10, -4 }, { 3821, 10, -3 }, { -10946, 10, -4 }, { -6871, 10, -4 }, { 13538, 10, -4 }, { 16822, 10, -4 }, { 3647, 10, -3 }, { 36476, 10, -4 }, { 48785, 10, -4 }, { -3906, 10, -3 } }, y { { 4135, 10, -4 }, { -13868, 10, -4 }, { 8511, 10, -4 }, { 427, 10, -4 }, { 2918, 10, -4 }, { 13081, 10, -4 }, { -10983, 10, -4 }, { 14327, 10, -4 }, { -9738, 10, -4 }, { -874, 10, -4 }, { -7936, 10, -4 }, { 22092, 10, -4 }, { -2102, 10, -3 }, { 24211, 10, -4 }, { -19004, 10, -4 }, { -13792, 10, -4 }, { -13781, 10, -4 }, { -5094, 10, -4 }, { -14636, 10, -4 } }, z { { -9, 10, -4 }, { -9, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { 7, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { 8, 10, -4 }, { -4, 10, -4 }, { 7, 10, -4 }, { -9095, 10, -4 }, { 9096, 10, -4 }, { -1, 10, -3 }, { -17, 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 "00001D3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 38785, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 18344148094171713558", "10857977 72 18340196470661144465", "11062470 55 17240204313459680204", "12032990 46 18411143540991686870", "12932764 1 16878213229754801749", "14325111 11 18410856589804904352", "16945 1 18410573959387078020", "193761 8 17546164559543683078", "20201158 50 18410855434442961967", "21040471 1 18194402414292460225", "23235685 24 18410569574299263368", "23402539 116 18271515430009534550", "23402655 69 18196354950277345773", "23463225 33 18336264557362268150", "23552423 10 18188772867460709989", "2748010 2 18194118744524092908", "5084963 1 18341895250649352953", "528886 8 18411694370531282443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 533, 10, -2 }, { 144, 10, -2 }, { 59, 10, -2 }, { 101, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -97, 10, -2 }, { 0, 10, 0 }, { -19, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 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 "2012.01.18" }, value fval { 436264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "16", "1 -0.36", "10 0.63", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "19 0.5", "2 -0.65", "3 -0.57", "4 0.09", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 10 anion", "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 } } }