PC-Compounds ::= { { id { id cid 21002786 }, 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, 33, 34, 35, 36, 37, 38 }, element { o, n, n, n, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 21, 5, 6, 10, 6, 17, 9, 17, 8, 22, 23, 7, 9, 11, 14, 15, 13, 24, 25, 26, 12, 27, 16, 16, 28, 18, 29, 19, 30, 31, 32, 20, 33, 20, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -1355, 10, -3 }, { 43, 10, -2 }, { -10255, 10, -4 }, { -28257, 10, -4 }, { 17266, 10, -4 }, { -6866, 10, -4 }, { -13639, 10, -4 }, { 24102, 10, -4 }, { -24601, 10, -4 }, { 2763, 10, -4 }, { -9908, 10, -4 }, { -17109, 10, -4 }, { -3163, 10, -3 }, { 22236, 10, -4 }, { 32306, 10, -4 }, { -27982, 10, -4 }, { -20887, 10, -4 }, { 28575, 10, -4 }, { 38644, 10, -4 }, { 36779, 10, -4 }, { -2288, 10, -4 }, { 1644, 10, -3 }, { 23582, 10, -4 }, { 9132, 10, -4 }, { 5818, 10, -4 }, { -7589, 10, -4 }, { -1078, 10, -4 }, { -40179, 10, -4 }, { 15882, 10, -4 }, { 33837, 10, -4 }, { -337, 10, -2 }, { -23882, 10, -4 }, { 2712, 10, -3 }, { 45026, 10, -4 }, { 4171, 10, -3 }, { -996, 10, -4 }, { 6922, 10, -4 }, { -4034, 10, -4 } }, y { { 33711, 10, -4 }, { -12662, 10, -4 }, { -26798, 10, -4 }, { -17655, 10, -4 }, { -17694, 10, -4 }, { -14197, 10, -4 }, { -2894, 10, -4 }, { -798, 10, -3 }, { -5202, 10, -4 }, { -6178, 10, -4 }, { 10171, 10, -4 }, { 21049, 10, -4 }, { 5867, 10, -4 }, { -8958, 10, -4 }, { 2013, 10, -4 }, { 18891, 10, -4 }, { -27775, 10, -4 }, { 54, 10, -4 }, { 11026, 10, -4 }, { 10046, 10, -4 }, { 35165, 10, -4 }, { -27529, 10, -4 }, { -19404, 10, -4 }, { 2691, 10, -4 }, { -13074, 10, -4 }, { -3339, 10, -4 }, { 11715, 10, -4 }, { 445, 10, -3 }, { -16701, 10, -4 }, { 2893, 10, -4 }, { 2729, 10, -3 }, { -37782, 10, -4 }, { -707, 10, -4 }, { 18811, 10, -4 }, { 17066, 10, -4 }, { 45884, 10, -4 }, { 31621, 10, -4 }, { 30472, 10, -4 } }, z { { 3794, 10, -4 }, { 14644, 10, -4 }, { 2737, 10, -4 }, { -10416, 10, -4 }, { 10687, 10, -4 }, { 6053, 10, -4 }, { 1565, 10, -4 }, { 1468, 10, -4 }, { -6906, 10, -4 }, { 27476, 10, -4 }, { 5169, 10, -4 }, { 333, 10, -4 }, { -116, 10, -2 }, { -12321, 10, -4 }, { 6705, 10, -4 }, { -8061, 10, -4 }, { -5404, 10, -4 }, { -20875, 10, -4 }, { -185, 10, -3 }, { -1564, 10, -3 }, { 12441, 10, -4 }, { 5877, 10, -4 }, { 19506, 10, -4 }, { 28281, 10, -4 }, { 35432, 10, -4 }, { 29682, 10, -4 }, { 11169, 10, -4 }, { -18185, 10, -4 }, { -16536, 10, -4 }, { 17427, 10, -4 }, { -11913, 10, -4 }, { -8273, 10, -4 }, { -3161, 10, -3 }, { 2225, 10, -4 }, { -22299, 10, -4 }, { 14266, 10, -4 }, { 7686, 10, -4 }, { 22185, 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 "01407A220000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 919327, 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 { 30619, 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 { "10498660 4 18412824694048828741", "11578080 2 11959149845217090899", "11582403 64 12254112698748532739", "11640471 11 17894628128306241910", "11725454 13 12830581109047164647", "12156800 1 16017121949841038748", "12173636 292 18339636725143800781", "12788726 201 18271527507342019765", "128993 33 17973470727100720748", "13009979 54 18045474474812204698", "13965767 371 16246846921299336344", "14123250 116 18337969899718016508", "14787075 74 17677342743852881211", "14790565 3 18269836416005056857", "15475509 8 18059869372122980231", "15848702 105 18113615690299492923", "16945 1 18115028622659990471", "17134986 127 17834678197283802141", "17357990 137 17829329081846733042", "17492 54 17475793633559550252", "18981168 100 17097243612951906130", "192875 21 17750504251780623708", "19765921 60 17676478454208076331", "20465049 17 17120323246355237877", "20510252 161 17751660967967285578", "20715895 44 17393576131517724741", "20905425 154 17761750150808757737", "21524375 3 17971484991662235370", "22149856 69 17263827107159131509", "23352939 185 17983026840345138875", "23419403 2 16888947998142756531", "23557571 272 18272365408200569650", "23559900 14 18271233955465496362", "2748010 2 17325193530351291931", "3797600 57 17823156565465837089", "394222 165 17605546653009049657", "4340502 62 16660649510483523617", "469060 322 17169859861659526657", "474 4 17313099739827130950", "526903 126 18334861657597546380", "6992083 37 17468453942351805546", "9981440 41 17969783180292247152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41136, 10, -2 }, { 579, 10, -2 }, { 341, 10, -2 }, { 186, 10, -2 }, { 36, 10, -1 }, { 17, 10, -1 }, { 5, 10, -1 }, { 105, 10, -2 }, { -312, 10, -2 }, { -246, 10, -2 }, { 78, 10, -2 }, { 88, 10, -2 }, { -14, 10, -2 }, { -62, 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 { 896554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2222, 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 { 15, 29, 44, 36, 13, 27, 10, 45, 35, 33, 30, 41, 21, 37, 14, 28, 22, 38, 42, 5, 6, 40, 11, 4, 43, 12, 23, 26, 34, 3, 17, 31, 20, 16, 2, 25, 32, 18, 7, 24, 9, 39, 8, 19, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.37", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.84", "20 -0.15", "21 0.28", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.62", "5 0.51", "6 0.41", "8 -0.14", "9 0.31" } }, { 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 { "6", "1 1 acceptor", "3 2 3 6 cation", "3 3 4 17 cation", "6 3 4 6 7 9 17 rings", "6 7 9 11 12 13 16 rings", "6 8 14 15 18 19 20 rings" } } }, count { heavy-atom 21, 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 } } }