PC-Compounds ::= { { id { id cid 68829 }, 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, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13 }, aid2 { 8, 25, 7, 9, 11, 4, 9, 14, 6, 14, 27, 28, 29, 8, 15, 16, 10, 17, 12, 18, 19, 20, 21, 22, 23, 13, 24, 14, 26 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 10, below 17, 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 { { -2151, 10, -3 }, { -14966, 10, -4 }, { 2092, 10, -4 }, { 15013, 10, -4 }, { 37329, 10, -4 }, { 46975, 10, -4 }, { -24852, 10, -4 }, { -31574, 10, -4 }, { -171, 10, -3 }, { -39227, 10, -4 }, { -19276, 10, -4 }, { 7334, 10, -4 }, { 20479, 10, -4 }, { 23894, 10, -4 }, { -32517, 10, -4 }, { -20172, 10, -4 }, { -38328, 10, -4 }, { -44685, 10, -4 }, { -46485, 10, -4 }, { -3253, 10, -3 }, { -17795, 10, -4 }, { -29945, 10, -4 }, { -13952, 10, -4 }, { 4709, 10, -4 }, { -25987, 10, -4 }, { 27486, 10, -4 }, { 39715, 10, -4 }, { 4992, 10, -3 }, { 55189, 10, -4 } }, y { { 16966, 10, -4 }, { -8459, 10, -4 }, { 8047, 10, -4 }, { 1199, 10, -3 }, { 7503, 10, -4 }, { -1943, 10, -4 }, { 428, 10, -4 }, { 9383, 10, -4 }, { -441, 10, -3 }, { 1526, 10, -4 }, { -21763, 10, -4 }, { -13342, 10, -4 }, { -933, 10, -3 }, { 3404, 10, -4 }, { -5408, 10, -4 }, { 6676, 10, -4 }, { 16368, 10, -4 }, { 8427, 10, -4 }, { -5285, 10, -4 }, { -4129, 10, -4 }, { -23291, 10, -4 }, { -23316, 10, -4 }, { -29529, 10, -4 }, { -2334, 10, -3 }, { 22866, 10, -4 }, { -16266, 10, -4 }, { 16786, 10, -4 }, { -4568, 10, -4 }, { 2084, 10, -4 } }, z { { -677, 10, -3 }, { 4415, 10, -4 }, { 6708, 10, -4 }, { 5133, 10, -4 }, { -1956, 10, -4 }, { -2789, 10, -4 }, { 10366, 10, -4 }, { -7, 10, -3 }, { 2815, 10, -4 }, { -10643, 10, -4 }, { 301, 10, -4 }, { -2798, 10, -4 }, { -4403, 10, -4 }, { -309, 10, -4 }, { 15621, 10, -4 }, { 1808, 10, -3 }, { 4991, 10, -4 }, { -17178, 10, -4 }, { -6102, 10, -4 }, { -17197, 10, -4 }, { -10447, 10, -4 }, { 2262, 10, -4 }, { 5906, 10, -4 }, { -6064, 10, -4 }, { -13072, 10, -4 }, { -8929, 10, -4 }, { 1325, 10, -4 }, { 661, 10, -3 }, { -7275, 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 "00010CDD0000003A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 498954, 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 { 37148, 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 18411699928161259480", "11401426 45 18202559584206818570", "11543360 7 14836403666250034464", "12138202 97 18334851732112618215", "124424 183 18335420162465187490", "12932764 1 18335145318670159586", "13380535 76 18412544297135653126", "14325111 11 18341619273563058042", "14897335 6 18410008823379913446", "14911166 2 18343018886950233365", "14943859 89 17822010908487775864", "14993402 34 17132111333875483660", "15775835 57 18411699846904741661", "16945 1 18341620299569689923", "17844478 74 18188790404334445353", "18186145 218 18268716008806562479", "18534176 82 18336264638961450043", "200 152 17346876771465897215", "20201158 50 18343023276401489611", "21293036 1 18131631179487893069", "23402539 116 18410003339144149957", "23402655 69 18200586995954084965", "23557571 272 18336274526028958479", "23559900 14 18273219716704933544", "25 1 18341049601853917089", "2748010 2 18055634168400072544", "305870 269 17458339693717054123", "4028521 119 18187074040845234941", "4175511 318 18410858767316329054", "6333449 129 18409730685930200527", "69090 78 18412260632020799767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25734, 10, -2 }, { 694, 10, -2 }, { 163, 10, -2 }, { 87, 10, -2 }, { 364, 10, -2 }, { 48, 10, -2 }, { 1, 10, -2 }, { -139, 10, -2 }, { 154, 10, -2 }, { -73, 10, -2 }, { 7, 10, -2 }, { -57, 10, -2 }, { -6, 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 { 516076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 152, 10, 0 } } } } }, 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 { 58, 73, 43, 53, 95, 14, 81, 48, 85, 79, 91, 87, 63, 51, 42, 94, 90, 78, 35, 82, 86, 71, 96, 72, 92, 67, 7, 25, 32, 56, 69, 74, 80, 83, 49, 54, 40, 21, 89, 44, 77, 12, 4, 2, 70, 38, 66, 52, 59, 57, 75, 3, 5, 19, 62, 65, 88, 1, 84, 68, 20, 55, 50, 6, 76, 93, 8, 39, 17, 61, 36, 16, 18, 45, 46, 9, 64, 13, 27, 60, 11, 24, 10, 30, 33, 22, 23, 37, 41, 28, 31, 15, 29, 47, 34, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "11 0.37", "12 -0.15", "13 -0.15", "14 0.41", "2 -0.84", "24 0.15", "25 0.4", "26 0.15", "27 0.4", "28 0.36", "29 0.36", "3 -0.31", "4 -0.31", "5 -0.51", "6 -0.71", "7 0.37", "8 0.28", "9 0.41" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 1 donor", "1 5 donor", "1 6 donor", "3 2 3 9 cation", "3 4 5 14 cation", "6 3 4 9 12 13 14 rings" } } }, count { heavy-atom 14, 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 3 } } }