PC-Compounds ::= { { id { id cid 60187641 }, 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 }, element { o, 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, 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, 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, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 18, 21, 66, 25, 32, 35, 9, 13, 18, 15, 16, 25, 14, 20, 48, 9, 10, 11, 12, 36, 37, 14, 17, 15, 38, 39, 16, 40, 41, 14, 21, 42, 43, 44, 45, 46, 20, 24, 19, 22, 23, 47, 29, 49, 50, 26, 51, 52, 27, 53, 54, 31, 55, 30, 28, 56, 57, 28, 58, 59, 60, 61, 32, 62, 33, 63, 64, 32, 65, 34, 67, 68, 69, 70, 71, 72, 73, 74 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 21, below 42, 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 }, conformers { { x { { -20572, 10, -4 }, { -38447, 10, -4 }, { 51692, 10, -4 }, { 1855, 10, -3 }, { -17785, 10, -4 }, { 29276, 10, -4 }, { -13283, 10, -4 }, { 6917, 10, -4 }, { -4613, 10, -4 }, { 1804, 10, -4 }, { 10965, 10, -4 }, { 1915, 10, -3 }, { -23039, 10, -4 }, { -11676, 10, -4 }, { 18069, 10, -4 }, { 2576, 10, -3 }, { 8571, 10, -4 }, { -24729, 10, -4 }, { -37954, 10, -4 }, { -1123, 10, -4 }, { -29621, 10, -4 }, { -47245, 10, -4 }, { -35764, 10, -4 }, { 21929, 10, -4 }, { 42416, 10, -4 }, { -60479, 10, -4 }, { -49009, 10, -4 }, { -58289, 10, -4 }, { 1902, 10, -4 }, { 45163, 10, -4 }, { 25103, 10, -4 }, { 15222, 10, -4 }, { 59827, 10, -4 }, { 63343, 10, -4 }, { 7967, 10, -4 }, { -5729, 10, -4 }, { -2338, 10, -4 }, { 2195, 10, -4 }, { 17762, 10, -4 }, { 26791, 10, -4 }, { 16241, 10, -4 }, { -30292, 10, -4 }, { 11256, 10, -4 }, { 21294, 10, -4 }, { 34653, 10, -4 }, { 19091, 10, -4 }, { -4305, 10, -3 }, { -22135, 10, -4 }, { -35557, 10, -4 }, { -22297, 10, -4 }, { -4918, 10, -3 }, { -42551, 10, -4 }, { -30181, 10, -4 }, { -29593, 10, -4 }, { 29846, 10, -4 }, { -66621, 10, -4 }, { -66073, 10, -4 }, { -53941, 10, -4 }, { -47112, 10, -4 }, { -67927, 10, -4 }, { -53991, 10, -4 }, { -626, 10, -3 }, { 38947, 10, -4 }, { 42607, 10, -4 }, { 35427, 10, -4 }, { -42576, 10, -4 }, { 66149, 10, -4 }, { 6247, 10, -3 }, { 57552, 10, -4 }, { 73971, 10, -4 }, { 6128, 10, -3 }, { 12405, 10, -4 }, { 61, 10, -3 }, { 3364, 10, -4 } }, y { { 31589, 10, -4 }, { -19408, 10, -4 }, { 24637, 10, -4 }, { -61468, 10, -4 }, { 8862, 10, -4 }, { 21963, 10, -4 }, { -27347, 10, -4 }, { 2923, 10, -4 }, { 10832, 10, -4 }, { -11097, 10, -4 }, { 9968, 10, -4 }, { 2604, 10, -4 }, { -5032, 10, -4 }, { -14194, 10, -4 }, { 23355, 10, -4 }, { 1629, 10, -3 }, { -22926, 10, -4 }, { 19993, 10, -4 }, { 17358, 10, -4 }, { -32915, 10, -4 }, { -8547, 10, -4 }, { 29333, 10, -4 }, { 14441, 10, -4 }, { -26207, 10, -4 }, { 25908, 10, -4 }, { 27479, 10, -4 }, { 12635, 10, -4 }, { 24572, 10, -4 }, { -45936, 10, -4 }, { 32064, 10, -4 }, { -39182, 10, -4 }, { -48907, 10, -4 }, { 3582, 10, -3 }, { 41517, 10, -4 }, { -70979, 10, -4 }, { 7343, 10, -4 }, { 21501, 10, -4 }, { 11473, 10, -4 }, { 3438, 10, -4 }, { -4245, 10, -4 }, { -1294, 10, -4 }, { -6277, 10, -4 }, { 30848, 10, -4 }, { 27174, 10, -4 }, { 15276, 10, -4 }, { 23373, 10, -4 }, { 8934, 10, -4 }, { -32213, 10, -4 }, { -135, 10, -4 }, { -11292, 10, -4 }, { 30821, 10, -4 }, { 38574, 10, -4 }, { 22691, 10, -4 }, { 5492, 10, -4 }, { -18805, 10, -4 }, { 36485, 10, -4 }, { 19214, 10, -4 }, { 3507, 10, -4 }, { 11271, 10, -4 }, { 22636, 10, -4 }, { 3342, 10, -3 }, { -53008, 10, -4 }, { 41003, 10, -4 }, { 24799, 10, -4 }, { -41592, 10, -4 }, { -21443, 10, -4 }, { 27031, 10, -4 }, { 43209, 10, -4 }, { 50574, 10, -4 }, { 44094, 10, -4 }, { 3424, 10, -3 }, { -80418, 10, -4 }, { -68073, 10, -4 }, { -72895, 10, -4 } }, z { { 5117, 10, -4 }, { 20375, 10, -4 }, { 12217, 10, -4 }, { -11753, 10, -4 }, { 9267, 10, -4 }, { 67, 10, -2 }, { 2634, 10, -4 }, { 8497, 10, -4 }, { 15655, 10, -4 }, { 5413, 10, -4 }, { -4747, 10, -4 }, { 18062, 10, -4 }, { 9123, 10, -4 }, { 5935, 10, -4 }, { -2655, 10, -4 }, { 19719, 10, -4 }, { 901, 10, -4 }, { 4429, 10, -4 }, { -2088, 10, -4 }, { -546, 10, -4 }, { 22462, 10, -4 }, { -34, 10, -4 }, { -16944, 10, -4 }, { -2313, 10, -4 }, { 4181, 10, -4 }, { -7413, 10, -4 }, { -24316, 10, -4 }, { -22234, 10, -4 }, { -4716, 10, -4 }, { -9307, 10, -4 }, { -6509, 10, -4 }, { -7643, 10, -4 }, { -10542, 10, -4 }, { -24214, 10, -4 }, { -12712, 10, -4 }, { 26009, 10, -4 }, { 16319, 10, -4 }, { -11168, 10, -4 }, { -1039, 10, -3 }, { 14262, 10, -4 }, { 27899, 10, -4 }, { 1047, 10, -4 }, { 1513, 10, -4 }, { -12357, 10, -4 }, { 26025, 10, -4 }, { 24752, 10, -4 }, { 2676, 10, -4 }, { 2262, 10, -4 }, { 26202, 10, -4 }, { 30134, 10, -4 }, { 10661, 10, -4 }, { -3656, 10, -4 }, { -21571, 10, -4 }, { -18336, 10, -4 }, { -17, 10, -2 }, { -6292, 10, -4 }, { -2858, 10, -4 }, { -20754, 10, -4 }, { -35023, 10, -4 }, { -27076, 10, -4 }, { -27089, 10, -4 }, { -5526, 10, -4 }, { -10522, 10, -4 }, { -171, 10, -2 }, { -8926, 10, -4 }, { 2894, 10, -3 }, { -8756, 10, -4 }, { -2873, 10, -4 }, { -26273, 10, -4 }, { -2464, 10, -3 }, { -32127, 10, -4 }, { -16044, 10, -4 }, { -20289, 10, -4 }, { -2958, 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 "039663F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 813366, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66148, 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 { "10165383 225 17983604023772499105", "10258939 38 18041571359389965331", "10290309 65 18339374057907902896", "11045515 52 17261306999634632475", "11093857 51 18340757149278479482", "11297750 10 17827678840012658795", "11477941 20 17188978921948447750", "11578080 2 18336840731678268993", "12788726 201 17829598818967747082", "13540713 4 18115042813922578857", "13690498 29 17689449599810052260", "13757389 114 17834695055046107190", "13911987 19 18410009979196244629", "14068700 675 17054686848106186251", "14114211 68 18413106143905185873", "14202776 33 17682129008136880452", "14739800 52 13552344431947852565", "15230672 131 18338250362242553508", "15297060 5 18340775917685261408", 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903, 10, -2 }, { 207, 10, -2 }, { 3, 10, 0 }, { 167, 10, -1 }, { -2, 10, -1 }, { -2112, 10, -2 }, { -678, 10, -2 }, { -1129, 10, -2 }, { -577, 10, -2 }, { 72, 10, -2 }, { -94, 10, -2 }, { 118, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1456258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3745, 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, 43, 30, 46, 32, 22, 26, 18, 49, 40, 29, 23, 33, 5, 21, 27, 7, 39, 42, 47, 13, 2, 3, 28, 45, 37, 41, 11, 4, 12, 35, 38, 20, 15, 34, 44, 9, 8, 19, 14, 36, 48, 17, 24, 6, 25, 31, 10, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 0.3", "16 0.3", "18 0.57", "19 0.06", "2 -0.68", "20 -0.15", "21 0.28", "24 -0.15", "25 0.57", "29 -0.15", "3 -0.57", "30 0.06", "31 -0.15", "32 0.08", "35 0.28", "4 -0.36", "48 0.27", "5 -0.66", "55 0.15", "6 -0.66", "62 0.15", "65 0.15", "66 0.4", "7 0.03", "8 0.18", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 34 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "5 7 10 14 17 20 rings", "6 17 20 24 29 31 32 rings", "6 19 22 23 26 27 28 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }