PC-Compounds ::= { { id { id cid 60002885 }, 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, 29 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 27, 15, 13, 15, 16, 15, 17, 16, 17, 17, 28, 29, 11, 13, 18, 12, 19, 14, 21, 20, 22, 23, 26 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 12, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 10, below 20, parity clockwise, type tetrahedral } }, 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, 29 }, conformers { { x { { -11479, 10, -4 }, { -882, 10, -3 }, { -31136, 10, -4 }, { -41355, 10, -4 }, { 4729, 10, -4 }, { 9272, 10, -4 }, { 26472, 10, -4 }, { 31836, 10, -4 }, { 48635, 10, -4 }, { -11992, 10, -4 }, { -26305, 10, -4 }, { -25119, 10, -4 }, { -4356, 10, -4 }, { -28072, 10, -4 }, { 13041, 10, -4 }, { 19334, 10, -4 }, { 35314, 10, -4 }, { -9923, 10, -4 }, { -33105, 10, -4 }, { -4704, 10, -4 }, { -31662, 10, -4 }, { -27021, 10, -4 }, { -21242, 10, -4 }, { -14353, 10, -4 }, { -40233, 10, -4 }, { 15921, 10, -4 }, { -43024, 10, -4 }, { 55665, 10, -4 }, { 518, 10, -2 } }, y { { 1678, 10, -4 }, { -117, 10, -3 }, { -2084, 10, -3 }, { 1625, 10, -3 }, { 17888, 10, -4 }, { -4594, 10, -4 }, { 11478, 10, -4 }, { -11376, 10, -4 }, { 4743, 10, -4 }, { -10998, 10, -4 }, { -889, 10, -3 }, { 1885, 10, -4 }, { -8586, 10, -4 }, { 15914, 10, -4 }, { 8808, 10, -4 }, { -14035, 10, -4 }, { 1845, 10, -4 }, { -20914, 10, -4 }, { -6267, 10, -4 }, { -17598, 10, -4 }, { -332, 10, -4 }, { 23228, 10, -4 }, { 18879, 10, -4 }, { -2931, 10, -4 }, { -19117, 10, -4 }, { -24388, 10, -4 }, { 25307, 10, -4 }, { -2566, 10, -4 }, { 14268, 10, -4 } }, z { { -11761, 10, -4 }, { 17984, 10, -4 }, { -2375, 10, -4 }, { 2963, 10, -4 }, { -693, 10, -4 }, { -2854, 10, -4 }, { 81, 10, -3 }, { -132, 10, -3 }, { 2314, 10, -4 }, { 8197, 10, -4 }, { 372, 10, -3 }, { -7073, 10, -4 }, { -4732, 10, -4 }, { -196, 10, -3 }, { -893, 10, -4 }, { -2922, 10, -4 }, { 595, 10, -4 }, { 1234, 10, -3 }, { 11879, 10, -4 }, { -10988, 10, -4 }, { -15587, 10, -4 }, { -10045, 10, -4 }, { 6055, 10, -4 }, { 25784, 10, -4 }, { -5351, 10, -4 }, { -445, 10, -3 }, { 6081, 10, -4 }, { 2183, 10, -4 }, { 376, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0393924500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512406, 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 { 60963, 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 { "10608611 8 18410570712486897268", "11132069 177 18260545597840411581", "12251169 10 18335425668629091653", "12491281 212 18338803316599145313", "12932764 1 17417805196873682174", "13214271 11 18341889705946761766", "13296908 3 18412547600334600118", "13581323 91 15647058152948514698", "14943859 89 18335420128057989273", "15196674 1 18411136940011730550", "15219456 202 18410577262301396254", "15775835 57 17603861161681108129", "16945 1 18120101825282091927", "18186145 218 18113897105099273318", "200 152 18130781317477675079", "20201158 50 18260546740576031658", "20645477 56 18409731738128596813", "20645477 70 17702946920662646966", "21339142 149 18040156244806408819", "21501502 16 18188497989627788157", "23402539 116 18336258050777212119", "23402655 69 18199738168629837773", "23557571 272 18272097118551924791", "23559900 14 18339358557793268870", "25 1 18337388223548363879", "2748010 2 18411423890576112046", "296302 2 18202562865245406000", "3286 77 18265047122940432396", "5104073 3 18409162217064961634", "528886 8 18341041934994467347", "69090 78 18410008802463863047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 693, 10, -2 }, { 178, 10, -2 }, { 92, 10, -2 }, { 364, 10, -2 }, { 5, 10, -2 }, { 21, 10, -2 }, { 127, 10, -2 }, { 25, 10, -2 }, { -106, 10, -2 }, { -3, 10, -2 }, { -39, 10, -2 }, { -8, 10, -2 }, { 16, 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 { 637051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 15, 14, 13, 9, 6, 7, 5, 2, 10, 8, 12, 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 { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.45", "17 0.71", "2 -0.68", "24 0.4", "25 0.4", "26 0.06", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.42", "7 -0.66", "8 -0.66", "9 -0.85" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }