PC-Compounds ::= { { id { id cid 31244 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10 }, aid2 { 3, 10, 9, 5, 6, 7, 8, 9, 7, 11, 8, 12, 13, 14, 15, 16, 17, 18 }, order { single, single, double, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -27719, 10, -4 }, { 34858, 10, -4 }, { -14112, 10, -4 }, { 1378, 10, -3 }, { -6904, 10, -4 }, { -7375, 10, -4 }, { 7042, 10, -4 }, { 6571, 10, -4 }, { 28321, 10, -4 }, { -34462, 10, -4 }, { -12098, 10, -4 }, { -12348, 10, -4 }, { 12518, 10, -4 }, { 11619, 10, -4 }, { 33463, 10, -4 }, { -32318, 10, -4 }, { -32321, 10, -4 }, { -45208, 10, -4 } }, y { { -2845, 10, -4 }, { 8715, 10, -4 }, { -258, 10, -3 }, { -2036, 10, -4 }, { -14521, 10, -4 }, { 9633, 10, -4 }, { -14249, 10, -4 }, { 9906, 10, -4 }, { -1753, 10, -4 }, { 973, 10, -3 }, { -24065, 10, -4 }, { 19273, 10, -4 }, { -23639, 10, -4 }, { 19532, 10, -4 }, { -11516, 10, -4 }, { 15445, 10, -4 }, { 15444, 10, -4 }, { 7634, 10, -4 } }, z { { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 9, 10, -4 }, { -9095, 10, -4 }, { 9095, 10, -4 }, { -2, 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 "00007A0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 324918, 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 { 15223, 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 18260831475184883221", "11062470 55 18410573980941094245", "13380535 76 18410572877113634019", "14325111 11 18410856559639796064", "16945 1 18410573989446483398", "193761 8 17618223252898066465", "20871998 184 18128824237977190327", "21040471 1 18410574015295531875", "23235685 24 18410569582809992229", "23402655 69 18268695127435653765", "23552423 10 17972315385203184638", "2748010 2 18123468555429162581", "29004967 10 18114471080164957227", "369184 2 16370998633432050778", "528886 8 18411412916918690435", "53812653 166 18342171172064681384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 483, 10, -2 }, { 141, 10, -2 }, { 6, 10, -1 }, { 28, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { -163, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 }, { 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 { 401962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1109, 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 { "15", "1 -0.36", "10 0.28", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.06", "2 -0.57", "3 0.08", "4 0.09", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.42" } }, { 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 { "3", "1 1 acceptor", "1 2 acceptor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 10, 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 } } }