PC-Compounds ::= { { id { id cid 50746445 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 10, 14, 28, 8, 9, 10, 11, 12, 14, 22, 40, 18, 28, 45, 13, 14, 33, 11, 16, 12, 17, 15, 34, 35, 36, 18, 21, 19, 37, 20, 38, 23, 20, 39, 41, 24, 42, 26, 27, 25, 43, 25, 44, 46, 29, 47, 30, 48, 32, 31, 49, 31, 50, 51, 52, 53, 54 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 13, bottom 14, below 33, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 9258, 10, -4 }, { -22614, 10, -4 }, { 96, 10, -2 }, { 709, 10, -4 }, { 2201, 10, -3 }, { -24498, 10, -4 }, { 10885, 10, -4 }, { -10276, 10, -4 }, { 2596, 10, -4 }, { 9469, 10, -4 }, { 13361, 10, -4 }, { 20322, 10, -4 }, { -5085, 10, -4 }, { -19702, 10, -4 }, { 29422, 10, -4 }, { -5815, 10, -4 }, { 15594, 10, -4 }, { 24561, 10, -4 }, { -3501, 10, -4 }, { 7215, 10, -4 }, { 43114, 10, -4 }, { -33399, 10, -4 }, { 33393, 10, -4 }, { 51947, 10, -4 }, { 47088, 10, -4 }, { -372, 10, -2 }, { -38368, 10, -4 }, { 4448, 10, -4 }, { -45971, 10, -4 }, { -47139, 10, -4 }, { -5094, 10, -3 }, { -10483, 10, -4 }, { -16456, 10, -4 }, { -934, 10, -4 }, { 262, 10, -3 }, { -13258, 10, -4 }, { -14377, 10, -4 }, { 23924, 10, -4 }, { -10077, 10, -4 }, { -21321, 10, -4 }, { 9037, 10, -4 }, { 4705, 10, -3 }, { 30474, 10, -4 }, { 62608, 10, -4 }, { 4856, 10, -4 }, { 53978, 10, -4 }, { -33392, 10, -4 }, { -35864, 10, -4 }, { -48926, 10, -4 }, { -51003, 10, -4 }, { -57763, 10, -4 }, { -14886, 10, -4 }, { -12809, 10, -4 }, { -14674, 10, -4 } }, y { { -2318, 10, -4 }, { -1117, 10, -4 }, { -44941, 10, -4 }, { 17084, 10, -4 }, { 14807, 10, -4 }, { 5971, 10, -4 }, { -21538, 10, -4 }, { 18294, 10, -4 }, { 27124, 10, -4 }, { 6306, 10, -4 }, { 25785, 10, -4 }, { 5507, 10, -4 }, { 18781, 10, -4 }, { 6438, 10, -4 }, { -6177, 10, -4 }, { 38316, 10, -4 }, { 35607, 10, -4 }, { -19134, 10, -4 }, { 48031, 10, -4 }, { 46687, 10, -4 }, { -4013, 10, -4 }, { -3501, 10, -4 }, { -29928, 10, -4 }, { -14807, 10, -4 }, { -27764, 10, -4 }, { -2441, 10, -4 }, { -13897, 10, -4 }, { -33826, 10, -4 }, { -11778, 10, -4 }, { -23233, 10, -4 }, { -22174, 10, -4 }, { -32149, 10, -4 }, { 27144, 10, -4 }, { 9326, 10, -4 }, { 26492, 10, -4 }, { 21299, 10, -4 }, { 40194, 10, -4 }, { 34624, 10, -4 }, { 56644, 10, -4 }, { 13187, 10, -4 }, { 54224, 10, -4 }, { 6022, 10, -4 }, { -40248, 10, -4 }, { -13124, 10, -4 }, { -13365, 10, -4 }, { -3616, 10, -3 }, { 5608, 10, -4 }, { -15411, 10, -4 }, { -10957, 10, -4 }, { -31344, 10, -4 }, { -29449, 10, -4 }, { -41307, 10, -4 }, { -2389, 10, -3 }, { -30206, 10, -4 } }, z { { -19181, 10, -4 }, { -26247, 10, -4 }, { 6151, 10, -4 }, { -9473, 10, -4 }, { 89, 10, -2 }, { -3953, 10, -4 }, { 3653, 10, -4 }, { -18991, 10, -4 }, { 413, 10, -4 }, { -10479, 10, -4 }, { 9253, 10, -4 }, { 54, 10, -4 }, { -33277, 10, -4 }, { -17017, 10, -4 }, { 309, 10, -4 }, { 1513, 10, -4 }, { 19008, 10, -4 }, { 2054, 10, -4 }, { 11268, 10, -4 }, { 20015, 10, -4 }, { -1238, 10, -4 }, { 1645, 10, -4 }, { 2252, 10, -4 }, { -1039, 10, -4 }, { 706, 10, -4 }, { 15024, 10, -4 }, { -6215, 10, -4 }, { 552, 10, -3 }, { 20544, 10, -4 }, { -695, 10, -4 }, { 12684, 10, -4 }, { 6837, 10, -4 }, { -17694, 10, -4 }, { -36872, 10, -4 }, { -34379, 10, -4 }, { -40144, 10, -4 }, { -4825, 10, -4 }, { 25933, 10, -4 }, { 12024, 10, -4 }, { 2471, 10, -4 }, { 27615, 10, -4 }, { -2644, 10, -4 }, { 3544, 10, -4 }, { -2251, 10, -4 }, { 3642, 10, -4 }, { 856, 10, -4 }, { 21259, 10, -4 }, { -16618, 10, -4 }, { 30963, 10, -4 }, { -68, 10, -2 }, { 16983, 10, -4 }, { 10876, 10, -4 }, { 13606, 10, -4 }, { -306, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0306544D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1166058, 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 { 50777, 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 { "10675989 125 16316651629392913556", "10794284 68 17772504285594860472", "12156800 1 16394432262910100543", "12633257 1 17906439275385574897", "12786520 15 17983333406774474595", "12788726 201 18269009617561847646", "13103583 49 18130241375647890003", "13135754 10 17838639767759053758", "13402501 40 18186803573685684891", "13533116 47 18195532721695832139", "13583140 156 18271240651314580445", "150020 26 17825975850797938907", "15324884 4 17825079723093474837", "19315092 285 17986677185080324763", "20775530 9 18187367606033830795", "21133410 38 17406841052181282243", "21756936 100 16330758994621740249", "23559900 14 18041558157008240573", "3737641 26 18410862053267016630", "392239 28 18339919325660477354", "463206 1 18335993033804313915", "469060 322 15868897680679600899", "484985 159 17903357004969234130", "50150288 127 17340687401332638648", "5309563 4 18412542102665782267", "550186 83 16539411838813473929", "57527358 35 14689748756812659640", "581034 39 16893718821992698724", "86090 222 17895758542409089835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62101, 10, -2 }, { 833, 10, -2 }, { 64, 10, -1 }, { 216, 10, -2 }, { 334, 10, -2 }, { 402, 10, -2 }, { 143, 10, -2 }, { -993, 10, -2 }, { -245, 10, -2 }, { -263, 10, -2 }, { -361, 10, -2 }, { 154, 10, -2 }, { 186, 10, -2 }, { 144, 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 { 1360149, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 46, 40, 23, 39, 14, 44, 42, 15, 34, 45, 26, 32, 38, 43, 36, 9, 11, 47, 20, 18, 31, 25, 12, 3, 24, 13, 29, 16, 7, 17, 27, 41, 33, 6, 22, 21, 8, 4, 19, 28, 10, 48, 5, 37, 2, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.63", "11 0.18", "12 0.36", "14 0.57", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.57", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.06", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "6 -0.55", "7 -0.55", "8 0.36", "9 0.12" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 15 18 21 23 24 25 rings", "6 22 26 27 29 30 31 rings", "6 4 5 9 10 11 12 rings", "6 9 11 16 17 19 20 rings" } } }, count { heavy-atom 32, 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 10 } } }