PC-Compounds ::= { { id { id cid 60184636 }, 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, 79, 80, 81 }, element { f, f, 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, 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, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 43, 43, 43, 11, 19, 17, 24, 77, 12, 14, 17, 13, 26, 27, 16, 23, 28, 11, 12, 15, 44, 13, 45, 46, 47, 48, 49, 24, 25, 50, 51, 52, 53, 17, 18, 20, 21, 22, 54, 55, 22, 29, 23, 30, 31, 32, 56, 57, 58, 59, 60, 33, 61, 62, 63, 64, 65, 66, 67, 68, 34, 69, 35, 70, 36, 71, 37, 72, 38, 39, 36, 73, 37, 74, 75, 76, 40, 78, 41, 79, 42, 43, 42, 80, 81 }, order { single, single, 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, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 13, bottom 10, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 25, bottom 24, below 50, parity counterclockwise, 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, 79, 80, 81 }, conformers { { x { { -5682, 10, -3 }, { -39689, 10, -4 }, { -36859, 10, -4 }, { 7606, 10, -4 }, { 40519, 10, -4 }, { 60154, 10, -4 }, { 34424, 10, -4 }, { -18222, 10, -4 }, { 23715, 10, -4 }, { 16233, 10, -4 }, { 3536, 10, -4 }, { 24968, 10, -4 }, { -4613, 10, -4 }, { 45093, 10, -4 }, { 12576, 10, -4 }, { 23862, 10, -4 }, { 33504, 10, -4 }, { 13893, 10, -4 }, { -2558, 10, -4 }, { 11071, 10, -4 }, { 738, 10, -3 }, { 343, 10, -3 }, { 13733, 10, -4 }, { 58789, 10, -4 }, { 4334, 10, -3 }, { -26178, 10, -4 }, { -24549, 10, -4 }, { 33528, 10, -4 }, { 16229, 10, -4 }, { -333, 10, -3 }, { 1402, 10, -4 }, { 9939, 10, -4 }, { -37994, 10, -4 }, { 14004, 10, -4 }, { -7253, 10, -4 }, { 6634, 10, -4 }, { -704, 10, -4 }, { -36151, 10, -4 }, { -50786, 10, -4 }, { -47099, 10, -4 }, { -61734, 10, -4 }, { -59891, 10, -4 }, { -45133, 10, -4 }, { 22109, 10, -4 }, { -2184, 10, -4 }, { 18232, 10, -4 }, { 31141, 10, -4 }, { -4873, 10, -4 }, { 351, 10, -4 }, { 44384, 10, -4 }, { 8095, 10, -4 }, { 21517, 10, -4 }, { 5597, 10, -4 }, { -6839, 10, -4 }, { -10616, 10, -4 }, { 66675, 10, -4 }, { 60581, 10, -4 }, { 46419, 10, -4 }, { 32991, 10, -4 }, { 4958, 10, -3 }, { -29439, 10, -4 }, { -20399, 10, -4 }, { -18761, 10, -4 }, { -34535, 10, -4 }, { -25364, 10, -4 }, { 2904, 10, -3 }, { 42519, 10, -4 }, { 36362, 10, -4 }, { 22094, 10, -4 }, { -8553, 10, -4 }, { -4341, 10, -4 }, { 14956, 10, -4 }, { 18062, 10, -4 }, { -15513, 10, -4 }, { 4934, 10, -4 }, { -3914, 10, -4 }, { 69034, 10, -4 }, { -26258, 10, -4 }, { -52367, 10, -4 }, { -71693, 10, -4 }, { -6855, 10, -3 } }, y { { -23002, 10, -4 }, { -22144, 10, -4 }, { -19839, 10, -4 }, { 15924, 10, -4 }, { -2488, 10, -4 }, { 9304, 10, -4 }, { 10896, 10, -4 }, { 31572, 10, -4 }, { -17197, 10, -4 }, { 27263, 10, -4 }, { 23226, 10, -4 }, { 14954, 10, -4 }, { 35415, 10, -4 }, { 20385, 10, -4 }, { 3466, 10, -3 }, { -10901, 10, -4 }, { -781, 10, -4 }, { -16823, 10, -4 }, { 7359, 10, -4 }, { -13015, 10, -4 }, { -26666, 10, -4 }, { -1584, 10, -4 }, { -26634, 10, -4 }, { 13863, 10, -4 }, { 25725, 10, -4 }, { 29464, 10, -4 }, { 41719, 10, -4 }, { -15214, 10, -4 }, { -21045, 10, -4 }, { -35608, 10, -4 }, { 1672, 10, -4 }, { -35107, 10, -4 }, { 20484, 10, -4 }, { -17694, 10, -4 }, { -44133, 10, -4 }, { -6328, 10, -4 }, { -43869, 10, -4 }, { 6713, 10, -4 }, { 25939, 10, -4 }, { -1604, 10, -4 }, { 1762, 10, -3 }, { 3849, 10, -4 }, { -1633, 10, -3 }, { 34178, 10, -4 }, { 16508, 10, -4 }, { 6833, 10, -4 }, { 17016, 10, -4 }, { 43383, 10, -4 }, { 3963, 10, -3 }, { 28717, 10, -4 }, { 44437, 10, -4 }, { 36553, 10, -4 }, { 28794, 10, -4 }, { 1173, 10, -4 }, { 13161, 10, -4 }, { 21245, 10, -4 }, { 5404, 10, -4 }, { 18699, 10, -4 }, { 28659, 10, -4 }, { 3464, 10, -3 }, { 39022, 10, -4 }, { 24714, 10, -4 }, { 43143, 10, -4 }, { 38607, 10, -4 }, { 51421, 10, -4 }, { -9081, 10, -4 }, { -10536, 10, -4 }, { -24973, 10, -4 }, { -29918, 10, -4 }, { -3592, 10, -3 }, { 10498, 10, -4 }, { -34952, 10, -4 }, { -23928, 10, -4 }, { -51021, 10, -4 }, { -3682, 10, -4 }, { -50569, 10, -4 }, { 5426, 10, -4 }, { 2385, 10, -4 }, { 36649, 10, -4 }, { 21867, 10, -4 }, { -2453, 10, -4 } }, z { { 239, 10, -4 }, { -13122, 10, -4 }, { 8256, 10, -4 }, { 6527, 10, -4 }, { 1168, 10, -3 }, { -18252, 10, -4 }, { -6164, 10, -4 }, { 264, 10, -3 }, { -14463, 10, -4 }, { -13123, 10, -4 }, { -5121, 10, -4 }, { -16761, 10, -4 }, { -72, 10, -3 }, { -3076, 10, -4 }, { -26069, 10, -4 }, { -2219, 10, -4 }, { 1683, 10, -4 }, { 5416, 10, -4 }, { 11706, 10, -4 }, { 1916, 10, -3 }, { -2621, 10, -4 }, { 22289, 10, -4 }, { -15031, 10, -4 }, { -484, 10, -3 }, { 11083, 10, -4 }, { -9486, 10, -4 }, { 11114, 10, -4 }, { -24971, 10, -4 }, { 29451, 10, -4 }, { -535, 10, -4 }, { 35802, 10, -4 }, { -25501, 10, -4 }, { -6948, 10, -4 }, { 42795, 10, -4 }, { -10916, 10, -4 }, { 45967, 10, -4 }, { -23206, 10, -4 }, { -5704, 10, -4 }, { -5841, 10, -4 }, { -3353, 10, -4 }, { -3492, 10, -4 }, { -2246, 10, -4 }, { -2028, 10, -4 }, { -6986, 10, -4 }, { -11628, 10, -4 }, { -19493, 10, -4 }, { -2559, 10, -3 }, { -8202, 10, -4 }, { 8129, 10, -4 }, { -10177, 10, -4 }, { -24143, 10, -4 }, { -32116, 10, -4 }, { -32137, 10, -4 }, { 3766, 10, -4 }, { 16248, 10, -4 }, { -3001, 10, -4 }, { 184, 10, -3 }, { 18873, 10, -4 }, { 13105, 10, -4 }, { 12418, 10, -4 }, { -13829, 10, -4 }, { -1751, 10, -3 }, { 20315, 10, -4 }, { 14341, 10, -4 }, { 6078, 10, -4 }, { -32813, 10, -4 }, { -20971, 10, -4 }, { -29017, 10, -4 }, { 27167, 10, -4 }, { 8985, 10, -4 }, { 38524, 10, -4 }, { -35118, 10, -4 }, { 50709, 10, -4 }, { -9357, 10, -4 }, { 56363, 10, -4 }, { -31141, 10, -4 }, { -19059, 10, -4 }, { -6777, 10, -4 }, { -6787, 10, -4 }, { -263, 10, -3 }, { -417, 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 "0396583C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1259311, 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 { "11093857 51 18126835011347771279", "12156800 1 17767650079106622376", "13383661 66 17773343246740614279", "13636023 20 18202282515450394167", "13726171 33 18336831905557925505", "15001296 14 18407758132174329365", "15131766 46 14492475403375829340", "15297060 5 18202567267782076601", "16114785 44 14251735312684682001", "17909252 39 18198073477390596236", "19319366 153 17822560724610749435", "20764821 26 16027310711952630693", "21133410 90 16842214269836766043", "22121540 332 16912253160926880392", "25222932 49 17894910733476686227", "3493558 16 15580079443669257455", "463206 1 18123474049172512309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 83055, 10, -2 }, { 1056, 10, -2 }, { 585, 10, -2 }, { 349, 10, -2 }, { 105, 10, -1 }, { 16, 10, -1 }, { 439, 10, -2 }, { -554, 10, -2 }, { -356, 10, -2 }, { 104, 10, -2 }, { -325, 10, -2 }, { -318, 10, -2 }, { 222, 10, -2 }, { -55, 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 { 1797646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 458, 10, 0 } } } } }, 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, 53, 43, 50, 63, 9, 39, 59, 29, 7, 71, 46, 24, 8, 66, 48, 62, 74, 31, 58, 22, 27, 13, 61, 54, 16, 68, 64, 52, 56, 47, 5, 10, 42, 19, 30, 70, 72, 67, 57, 55, 12, 3, 14, 69, 17, 2, 35, 40, 18, 60, 49, 32, 36, 45, 4, 44, 65, 28, 41, 6, 15, 51, 38, 23, 33, 37, 20, 73, 21, 25, 34, 26, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.34", "11 0.28", "12 0.3", "13 0.27", "14 0.3", "16 -0.24", "17 0.71", "18 -0.05", "19 0.42", "2 -0.34", "20 0.05", "22 -0.14", "23 -0.15", "24 0.28", "26 0.41", "27 0.27", "28 0.26", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.56", "40 -0.14", "41 -0.15", "42 -0.15", "43 1.16", "5 -0.57", "6 -0.68", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.4", "78 0.15", "79 0.15", "8 -0.81", "80 0.15", "81 0.15", "9 0.05" } }, { 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 { 82, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 8 cation", "1 9 cation", "5 9 16 18 21 23 rings", "6 20 22 29 31 34 36 rings", "6 21 23 30 32 35 37 rings", "6 33 38 39 40 41 42 rings" } } }, count { heavy-atom 43, 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 } } }