PC-Compounds ::= { { id { id cid 3821 }, 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, 30, 31, 32 }, element { cl, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 8, 4, 13, 25, 5, 8, 10, 6, 17, 18, 7, 19, 20, 9, 21, 22, 9, 23, 24, 11, 12, 14, 15, 26, 27, 28, 29, 16, 30, 16, 31, 32 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 10, 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, 30, 31, 32 }, conformers { { x { { -10947, 10, -4 }, { 17758, 10, -4 }, { 6909, 10, -4 }, { 7368, 10, -4 }, { 15947, 10, -4 }, { 19769, 10, -4 }, { 27523, 10, -4 }, { 15429, 10, -4 }, { 19812, 10, -4 }, { -6918, 10, -4 }, { -15707, 10, -4 }, { -1106, 10, -3 }, { -488, 10, -4 }, { -28634, 10, -4 }, { -23987, 10, -4 }, { -32774, 10, -4 }, { 11031, 10, -4 }, { 25329, 10, -4 }, { 11359, 10, -4 }, { 26159, 10, -4 }, { 29817, 10, -4 }, { 37125, 10, -4 }, { 10919, 10, -4 }, { 26138, 10, -4 }, { 16357, 10, -4 }, { -5192, 10, -4 }, { -1244, 10, -4 }, { 458, 10, -3 }, { -1081, 10, -3 }, { -35608, 10, -4 }, { -27291, 10, -4 }, { -42856, 10, -4 } }, y { { -23694, 10, -4 }, { -18776, 10, -4 }, { -14618, 10, -4 }, { -2911, 10, -4 }, { 7771, 10, -4 }, { 19569, 10, -4 }, { 14753, 10, -4 }, { -7042, 10, -4 }, { 4187, 10, -4 }, { 1244, 10, -4 }, { -7578, 10, -4 }, { 14205, 10, -4 }, { -11535, 10, -4 }, { -3439, 10, -4 }, { 18344, 10, -4 }, { 9521, 10, -4 }, { 11873, 10, -4 }, { 325, 10, -3 }, { 2559, 10, -3 }, { 26404, 10, -4 }, { 23238, 10, -4 }, { 10567, 10, -4 }, { 8465, 10, -4 }, { 32, 10, -4 }, { -17559, 10, -4 }, { 21311, 10, -4 }, { -20785, 10, -4 }, { -4373, 10, -4 }, { -8328, 10, -4 }, { -10196, 10, -4 }, { 28366, 10, -4 }, { 1273, 10, -3 } }, z { { 8733, 10, -4 }, { 10184, 10, -4 }, { -1416, 10, -3 }, { -522, 10, -3 }, { -12489, 10, -4 }, { -3493, 10, -4 }, { 8732, 10, -4 }, { 7252, 10, -4 }, { 16475, 10, -4 }, { -15, 10, -2 }, { 479, 10, -3 }, { -4574, 10, -4 }, { -26297, 10, -4 }, { 8002, 10, -4 }, { -1361, 10, -4 }, { 4925, 10, -4 }, { -21382, 10, -4 }, { -16049, 10, -4 }, { -48, 10, -4 }, { -9222, 10, -4 }, { 15276, 10, -4 }, { 5456, 10, -4 }, { 21222, 10, -4 }, { 24393, 10, -4 }, { -16629, 10, -4 }, { -10222, 10, -4 }, { -32136, 10, -4 }, { -32819, 10, -4 }, { -24643, 10, -4 }, { 1289, 10, -3 }, { -3934, 10, -4 }, { 7381, 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 "00000EED00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 480121, 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 { 25371, 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 { "12251169 10 18114454643283242456", "12326174 3 17844250618445228926", "12382932 28 18261962971692595289", "12423570 1 11736883608469052806", "12696612 119 18187081745658068832", "13027679 85 17109020236735557770", "14787075 74 16022557106272895592", "14817 1 15820434278744216215", "15557651 10 17843971570288460576", "15775835 57 18059004094340772392", "15852999 172 18342454837864946989", "16945 1 18261674882202582217", "19765921 60 14907599208522059747", "20361792 2 14418132885528269633", "20511035 2 18342448219125119504", "20559304 39 17750530498178134785", "21524375 3 18201434839198117048", "21947302 44 18200883868071904113", "22112679 90 16475160046934613023", "23419403 2 15473649488444331338", "23526113 38 17768844998911480463", "2748010 2 18188784855252587765", "5845 1 14542576491970504014", "68419 9 17913742154560708270", "7364860 26 18336832991767341538", "81228 2 16839646953299306942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32029, 10, -2 }, { 406, 10, -2 }, { 227, 10, -2 }, { 172, 10, -2 }, { 126, 10, -2 }, { 36, 10, -2 }, { -98, 10, -2 }, { -188, 10, -2 }, { 157, 10, -2 }, { 17, 10, -2 }, { 11, 10, -2 }, { -63, 10, -2 }, { 7, 10, -1 }, { 16, 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 { 668351, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1812, 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 { 2, 3, 11, 12, 9, 8, 5, 10, 4, 1, 6, 13, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 -0.14", "11 0.18", "12 -0.15", "13 0.27", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.57", "25 0.36", "26 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "4 0.47", "8 0.45", "9 0.06" } }, { 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 { 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 { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 10 11 12 14 15 16 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }