PC-Compounds ::= { { id { id cid 23624103 }, 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, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 26, 15, 7, 13, 15, 16, 15, 17, 17, 28, 29, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 17, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, 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 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, parity any, 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 { { -13482, 10, -4 }, { -33937, 10, -4 }, { -12285, 10, -4 }, { -23053, 10, -4 }, { 15985, 10, -4 }, { 7289, 10, -4 }, { 934, 10, -3 }, { 30836, 10, -4 }, { 45387, 10, -4 }, { -27818, 10, -4 }, { -13524, 10, -4 }, { -25942, 10, -4 }, { -6381, 10, -4 }, { -24876, 10, -4 }, { 18002, 10, -4 }, { 21428, 10, -4 }, { 33029, 10, -4 }, { -34041, 10, -4 }, { -9817, 10, -4 }, { -33741, 10, -4 }, { -6737, 10, -4 }, { -16308, 10, -4 }, { -34012, 10, -4 }, { -42925, 10, -4 }, { -2805, 10, -4 }, { -22473, 10, -4 }, { 23717, 10, -4 }, { 46667, 10, -4 }, { 53737, 10, -4 } }, y { { -5361, 10, -4 }, { 15545, 10, -4 }, { 23623, 10, -4 }, { -30646, 10, -4 }, { 22986, 10, -4 }, { 219, 10, -3 }, { -1087, 10, -3 }, { 685, 10, -3 }, { -10758, 10, -4 }, { 5883, 10, -4 }, { 9854, 10, -4 }, { -6934, 10, -4 }, { 5927, 10, -4 }, { -19373, 10, -4 }, { 11241, 10, -4 }, { -14693, 10, -4 }, { -5463, 10, -4 }, { 4851, 10, -4 }, { 4135, 10, -4 }, { -8344, 10, -4 }, { 14014, 10, -4 }, { -18872, 10, -4 }, { -20803, 10, -4 }, { 12399, 10, -4 }, { 25565, 10, -4 }, { -38451, 10, -4 }, { -25087, 10, -4 }, { -2049, 10, -3 }, { -5031, 10, -4 } }, z { { 10213, 10, -4 }, { 3615, 10, -4 }, { -10868, 10, -4 }, { 2743, 10, -4 }, { 6993, 10, -4 }, { 2599, 10, -4 }, { -873, 10, -4 }, { 1484, 10, -4 }, { -4345, 10, -4 }, { -4926, 10, -4 }, { -7953, 10, -4 }, { 3076, 10, -4 }, { 4864, 10, -4 }, { -5643, 10, -4 }, { 3834, 10, -4 }, { -2997, 10, -4 }, { -1814, 10, -4 }, { -13861, 10, -4 }, { -16546, 10, -4 }, { 10643, 10, -4 }, { 1226, 10, -3 }, { -12429, 10, -4 }, { -11496, 10, -4 }, { 559, 10, -3 }, { -11808, 10, -4 }, { -3028, 10, -4 }, { -5821, 10, -4 }, { -6914, 10, -4 }, { -3729, 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 "016879A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 467439, 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 { 66043, 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 18411694409065065016", "11132069 177 18412541020444501274", "12138202 97 18115012001225842845", "12500047 106 18337105674882563903", "12932764 1 17967523554330794832", "12969540 114 17969481746681854373", "13024252 1 16008757879310427153", "14115302 16 18337121076646129356", "14965852 173 18412544327215774177", "15219456 202 18411979191166444232", "15375462 6 18194399124484577236", "15775835 57 18261115106182513427", "16945 1 18263911181526723489", "200 152 17703782604880299455", "20201158 50 18340205189618919358", "21501502 16 18409730702756622344", "221490 88 18268153226620966994", "22802520 49 18410008866413690225", "23388829 49 17762053646383182949", "23402539 116 17385722483084212134", "23559900 14 18270389602779681664", "25 1 18122058711203314149", "2748010 2 18266169720033144477", "2871803 45 18264760133516429055", "5493415 88 18342737442460287114", "6333449 129 18335699421259755391", "69090 78 18410569549035738413", "74978 22 18341892987064535417", "81228 2 18115583893702094441", "8809292 202 18409731750855425090", "93112 12 18412260640283433349", "9709674 26 18341890852592688591" } }, { 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 }, { 616, 10, -2 }, { 249, 10, -2 }, { 84, 10, -2 }, { 39, 10, -1 }, { 53, 10, -2 }, { 4, 10, -2 }, { 15, 10, -1 }, { 49, 10, -2 }, { -131, 10, -2 }, { 1, 10, -1 }, { -24, 10, -2 }, { -16, 10, -2 }, { 59, 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 { 632195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1685, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 16, 20, 13, 18, 23, 17, 8, 15, 6, 21, 22, 12, 19, 2, 3, 4, 7, 14, 10, 11, 5 } } } } }, 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 0.39", "17 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.06", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "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 { "13", "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 acceptor", "1 8 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 } } }