PC-Compounds ::= { { id { id cid 7479 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11 }, aid2 { 11, 3, 6, 7, 4, 5, 9, 12, 10, 13, 14, 15, 16, 17, 18, 19, 9, 10, 11, 20, 21, 22 }, order { double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { -39387, 10, -4 }, { 24894, 10, -4 }, { 10833, 10, -4 }, { 4813, 10, -4 }, { 2945, 10, -4 }, { 33066, 10, -4 }, { 31354, 10, -4 }, { -16981, 10, -4 }, { -9094, 10, -4 }, { -10963, 10, -4 }, { -3148, 10, -3 }, { 10661, 10, -4 }, { 7309, 10, -4 }, { 34073, 10, -4 }, { 43156, 10, -4 }, { 28852, 10, -4 }, { 26629, 10, -4 }, { 31067, 10, -4 }, { 41878, 10, -4 }, { -13632, 10, -4 }, { -16935, 10, -4 }, { -35395, 10, -4 } }, y { { -5953, 10, -4 }, { -1013, 10, -4 }, { 69, 10, -4 }, { 12493, 10, -4 }, { -11284, 10, -4 }, { 10076, 10, -4 }, { -13279, 10, -4 }, { 2212, 10, -4 }, { 13564, 10, -4 }, { -10212, 10, -4 }, { 3327, 10, -4 }, { 21506, 10, -4 }, { -21086, 10, -4 }, { 17611, 10, -4 }, { 673, 10, -3 }, { 14784, 10, -4 }, { -17412, 10, -4 }, { -20772, 10, -4 }, { -11538, 10, -4 }, { 23312, 10, -4 }, { -19169, 10, -4 }, { 13519, 10, -4 } }, z { { 1041, 10, -4 }, { 89, 10, -4 }, { -49, 10, -4 }, { -2048, 10, -4 }, { 1814, 10, -4 }, { 4598, 10, -4 }, { -4145, 10, -4 }, { -322, 10, -4 }, { -2184, 10, -4 }, { 1677, 10, -4 }, { -471, 10, -4 }, { -3648, 10, -4 }, { 3515, 10, -4 }, { -3285, 10, -4 }, { 7257, 10, -4 }, { 13552, 10, -4 }, { -13129, 10, -4 }, { 3836, 10, -4 }, { -6651, 10, -4 }, { -378, 10, -3 }, { 3171, 10, -4 }, { -211, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001D3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 420492, 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 18342460343844202383", "11062470 55 17489871556976771481", "12032990 46 18408329873582667211", "14325111 11 18411136918004280457", "16945 1 17748831799641304409", "19026448 5 16774077371334193749", "193761 8 17615973647944551273", "20201158 50 18412546500843915250", "20645477 70 18272083851603922927", "21293036 1 18259705609569077389", "23235685 24 18409160034720557401", "23402539 116 18341319037694490422", "23402655 69 18192972852652712293", "23552423 10 18187368718551419550", "2748010 2 18264202504736856572", "3248919 1 14996285773310406776", "369184 2 18130784551366223192", "5084963 1 18338238163364307368" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 565, 10, -2 }, { 145, 10, -2 }, { 65, 10, -2 }, { 85, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -59, 10, -2 }, { -16, 10, -2 }, { -51, 10, -2 }, { 4, 10, -2 }, { -12, 10, -2 }, { 1, 10, -2 }, { 36, 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 { 441998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1258, 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 -0.57", "10 -0.15", "11 0.42", "12 0.15", "13 0.15", "2 -0.84", "20 0.15", "21 0.15", "22 0.06", "3 0.1", "4 -0.15", "5 -0.15", "6 0.37", "7 0.37", "8 0.09", "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 { "3", "1 1 acceptor", "1 2 cation", "6 3 4 5 8 9 10 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 } } }