PC-Compounds ::= { { id { id cid 60183758 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 38, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 40, 77, 78 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 22, bottom 23, below 47, parity clockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -45988, 10, -4 }, { 3104, 10, -4 }, { 38271, 10, -4 }, { 42649, 10, -4 }, { 29636, 10, -4 }, { -24634, 10, -4 }, { 22075, 10, -4 }, { 9215, 10, -4 }, { -2446, 10, -4 }, { 19207, 10, -4 }, { -11803, 10, -4 }, { 39193, 10, -4 }, { 3995, 10, -4 }, { 22082, 10, -4 }, { 30585, 10, -4 }, { 13339, 10, -4 }, { -5633, 10, -4 }, { 10791, 10, -4 }, { 7685, 10, -4 }, { 1965, 10, -4 }, { 13326, 10, -4 }, { 37707, 10, -4 }, { 53372, 10, -4 }, { -32892, 10, -4 }, { -31719, 10, -4 }, { 31002, 10, -4 }, { 17437, 10, -4 }, { -1708, 10, -4 }, { 26, 10, -3 }, { 10069, 10, -4 }, { -43353, 10, -4 }, { -5082, 10, -4 }, { 15517, 10, -4 }, { 697, 10, -3 }, { 731, 10, -4 }, { -39753, 10, -4 }, { -56648, 10, -4 }, { -49446, 10, -4 }, { -6634, 10, -3 }, { -6274, 10, -3 }, { 14517, 10, -4 }, { -7621, 10, -4 }, { 13407, 10, -4 }, { 24618, 10, -4 }, { -13441, 10, -4 }, { -6943, 10, -4 }, { 3729, 10, -3 }, { -1554, 10, -4 }, { 12302, 10, -4 }, { -2514, 10, -4 }, { -9524, 10, -4 }, { -14098, 10, -4 }, { 27205, 10, -4 }, { 43265, 10, -4 }, { 56837, 10, -4 }, { 60425, 10, -4 }, { 54192, 10, -4 }, { -26996, 10, -4 }, { -37536, 10, -4 }, { -33994, 10, -4 }, { -41058, 10, -4 }, { -25678, 10, -4 }, { 25261, 10, -4 }, { 39329, 10, -4 }, { 35119, 10, -4 }, { -6337, 10, -4 }, { 2423, 10, -3 }, { -6383, 10, -4 }, { 14525, 10, -4 }, { -12323, 10, -4 }, { 20726, 10, -4 }, { -2031, 10, -4 }, { 5502, 10, -4 }, { 41443, 10, -4 }, { -29503, 10, -4 }, { -59593, 10, -4 }, { -76691, 10, -4 }, { -70284, 10, -4 } }, y { { 23099, 10, -4 }, { -14294, 10, -4 }, { -335, 10, -4 }, { -42015, 10, -4 }, { -11811, 10, -4 }, { -26447, 10, -4 }, { 1781, 10, -3 }, { -25418, 10, -4 }, { -20353, 10, -4 }, { -14065, 10, -4 }, { -31704, 10, -4 }, { -22686, 10, -4 }, { -31545, 10, -4 }, { 10834, 10, -4 }, { -59, 10, -3 }, { 17459, 10, -4 }, { -4883, 10, -4 }, { 13219, 10, -4 }, { 28474, 10, -4 }, { 2633, 10, -4 }, { 28403, 10, -4 }, { -28669, 10, -4 }, { -1763, 10, -3 }, { -22682, 10, -4 }, { -36235, 10, -4 }, { 15276, 10, -4 }, { 19947, 10, -4 }, { 38507, 10, -4 }, { -1142, 10, -4 }, { 37874, 10, -4 }, { -12504, 10, -4 }, { 4804, 10, -3 }, { 16112, 10, -4 }, { 5554, 10, -4 }, { 47709, 10, -4 }, { 847, 10, -4 }, { -16425, 10, -4 }, { 10277, 10, -4 }, { -6994, 10, -4 }, { 6356, 10, -4 }, { -33328, 10, -4 }, { -12621, 10, -4 }, { -5039, 10, -4 }, { -16344, 10, -4 }, { -39128, 10, -4 }, { -37002, 10, -4 }, { -30444, 10, -4 }, { -40807, 10, -4 }, { -34144, 10, -4 }, { -24533, 10, -4 }, { 223, 10, -3 }, { -9925, 10, -4 }, { -29115, 10, -4 }, { -23136, 10, -4 }, { -10516, 10, -4 }, { -26017, 10, -4 }, { -12741, 10, -4 }, { -18203, 10, -4 }, { -31503, 10, -4 }, { -45454, 10, -4 }, { -32133, 10, -4 }, { -38886, 10, -4 }, { 10589, 10, -4 }, { 8928, 10, -4 }, { 24817, 10, -4 }, { 38894, 10, -4 }, { 28165, 10, -4 }, { -9354, 10, -4 }, { 37678, 10, -4 }, { 55779, 10, -4 }, { 21333, 10, -4 }, { 55205, 10, -4 }, { 2526, 10, -4 }, { -4553, 10, -3 }, { 4098, 10, -4 }, { -26791, 10, -4 }, { -10045, 10, -4 }, { 13701, 10, -4 } }, z { { -719, 10, -4 }, { -467, 10, -3 }, { -8812, 10, -4 }, { -6585, 10, -4 }, { 931, 10, -3 }, { -1512, 10, -4 }, { 1549, 10, -3 }, { 16019, 10, -4 }, { 708, 10, -3 }, { 19525, 10, -4 }, { 2843, 10, -4 }, { 7356, 10, -4 }, { 29093, 10, -4 }, { 362, 10, -3 }, { 827, 10, -4 }, { -489, 10, -3 }, { -1088, 10, -3 }, { -1856, 10, -3 }, { 2226, 10, -4 }, { -21538, 10, -4 }, { 14976, 10, -4 }, { -6617, 10, -4 }, { 9685, 10, -4 }, { 9995, 10, -4 }, { -9808, 10, -4 }, { 2665, 10, -3 }, { -2893, 10, -3 }, { -952, 10, -4 }, { -3496, 10, -3 }, { 24748, 10, -4 }, { 6299, 10, -4 }, { 8721, 10, -4 }, { -42191, 10, -4 }, { -452, 10, -2 }, { 21374, 10, -4 }, { 4459, 10, -4 }, { 4721, 10, -4 }, { 104, 10, -3 }, { 1305, 10, -4 }, { -538, 10, -4 }, { 10593, 10, -4 }, { 12879, 10, -4 }, { 21444, 10, -4 }, { 2879, 10, -3 }, { 107, 10, -2 }, { -5465, 10, -4 }, { 14881, 10, -4 }, { 27413, 10, -4 }, { 3575, 10, -3 }, { 34422, 10, -4 }, { -3537, 10, -4 }, { -15584, 10, -4 }, { -9681, 10, -4 }, { -14242, 10, -4 }, { 2141, 10, -4 }, { 9609, 10, -4 }, { 19457, 10, -4 }, { 18089, 10, -4 }, { 14628, 10, -4 }, { -4332, 10, -4 }, { -13778, 10, -4 }, { -18564, 10, -4 }, { 34674, 10, -4 }, { 23594, 10, -4 }, { 30064, 10, -4 }, { -10772, 10, -4 }, { -26767, 10, -4 }, { -37556, 10, -4 }, { 34637, 10, -4 }, { 6318, 10, -4 }, { -50163, 10, -4 }, { 28746, 10, -4 }, { -55527, 10, -4 }, { -15571, 10, -4 }, { 5864, 10, -4 }, { 6123, 10, -4 }, { 76, 10, -4 }, { -3199, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039654CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1240067, 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 { 50837, 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 { "11582403 64 16694426803387593216", "12156800 1 17552107020639416966", "12788726 201 18339376162658220682", "131258 38 18261940951248049779", "14068700 675 18261960630829897564", "14955137 171 18409453548997715643", "150020 26 18187940524785629219", "15131766 46 16341137079634747122", "17921350 177 17915752074601178837", "17974551 9 18264487471727837019", "20764821 26 16674449824231207595", "21860390 5 18057322992522304552", "21987440 362 17684370942131313156", "469060 322 17098065919032449014", "513532 50 17916879013626109621", "5776283 40 17831877011087408232", "59444896 2 17611226730051461518", "5951187 136 18060149764752231153", "9896288 288 17624687965222071288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 977, 10, -2 }, { 602, 10, -2 }, { 357, 10, -2 }, { 1696, 10, -2 }, { 286, 10, -2 }, { 422, 10, -2 }, { -57, 10, -1 }, { -204, 10, -2 }, { -247, 10, -2 }, { -351, 10, -2 }, { -317, 10, -2 }, { 196, 10, -2 }, { -4, 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 { 1693775, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4321, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 21, 24, 34, 6, 27, 49, 46, 10, 40, 39, 35, 41, 30, 31, 44, 8, 36, 11, 48, 47, 4, 12, 18, 9, 26, 13, 25, 2, 22, 14, 16, 28, 38, 33, 23, 42, 45, 3, 43, 37, 7, 17, 29, 32, 20, 19, 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 { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.19", "39 -0.15", "4 -0.68", "40 -0.15", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 { 72, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 34 rings", "6 19 21 28 30 32 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }