PC-Compounds ::= { { id { id cid 60192564 }, 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 { 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 8, 16, 14, 21, 73, 9, 11, 14, 10, 23, 24, 13, 20, 25, 8, 9, 12, 40, 10, 41, 42, 43, 44, 45, 21, 22, 46, 47, 48, 49, 14, 15, 17, 18, 19, 50, 51, 19, 27, 20, 26, 28, 29, 52, 53, 54, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 31, 65, 32, 66, 34, 68, 33, 67, 35, 36, 33, 69, 34, 70, 71, 72, 37, 74, 38, 75, 39, 76, 39, 77, 78 }, order { 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 7, above 8, top 12, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 10, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 22, bottom 21, below 46, 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 }, conformers { { x { { -786, 10, -4 }, { -37194, 10, -4 }, { -38227, 10, -4 }, { -27109, 10, -4 }, { 28174, 10, -4 }, { -22252, 10, -4 }, { -5367, 10, -4 }, { 5569, 10, -4 }, { -16285, 10, -4 }, { 15799, 10, -4 }, { -35639, 10, -4 }, { 695, 10, -4 }, { -21854, 10, -4 }, { -29302, 10, -4 }, { -13954, 10, -4 }, { 6898, 10, -4 }, { -1131, 10, -3 }, { -9222, 10, -4 }, { -1593, 10, -4 }, { -14563, 10, -4 }, { -33949, 10, -4 }, { -50167, 10, -4 }, { 36105, 10, -4 }, { 36014, 10, -4 }, { -30656, 10, -4 }, { -893, 10, -4 }, { -18782, 10, -4 }, { 171, 10, -4 }, { -12017, 10, -4 }, { 45725, 10, -4 }, { 176, 10, -3 }, { -16796, 10, -4 }, { -373, 10, -3 }, { -7358, 10, -4 }, { 41767, 10, -4 }, { 58595, 10, -4 }, { 50677, 10, -4 }, { 67508, 10, -4 }, { 63549, 10, -4 }, { -10033, 10, -4 }, { 10165, 10, -4 }, { -2125, 10, -3 }, { -11306, 10, -4 }, { 11365, 10, -4 }, { 18029, 10, -4 }, { -32851, 10, -4 }, { -7184, 10, -4 }, { 7075, 10, -4 }, { 6609, 10, -4 }, { 15663, 10, -4 }, { 10443, 10, -4 }, { -39828, 10, -4 }, { -23457, 10, -4 }, { -5447, 10, -3 }, { -51199, 10, -4 }, { -56407, 10, -4 }, { 41531, 10, -4 }, { 2984, 10, -3 }, { 44619, 10, -4 }, { 39503, 10, -4 }, { 29989, 10, -4 }, { -35575, 10, -4 }, { -38414, 10, -4 }, { -24325, 10, -4 }, { 3471, 10, -4 }, { -2627, 10, -3 }, { -16226, 10, -4 }, { 7498, 10, -4 }, { 818, 10, -3 }, { -22644, 10, -4 }, { -154, 10, -3 }, { -5835, 10, -4 }, { -36893, 10, -4 }, { 31768, 10, -4 }, { 61884, 10, -4 }, { 47593, 10, -4 }, { 77539, 10, -4 }, { 70488, 10, -4 } }, y { { 13765, 10, -4 }, { 32, 10, -2 }, { 44927, 10, -4 }, { 13615, 10, -4 }, { 23374, 10, -4 }, { -16654, 10, -4 }, { 25191, 10, -4 }, { 19187, 10, -4 }, { 14765, 10, -4 }, { 29695, 10, -4 }, { 2536, 10, -3 }, { 30646, 10, -4 }, { -9577, 10, -4 }, { 2626, 10, -4 }, { -16896, 10, -4 }, { 3639, 10, -4 }, { -1276, 10, -3 }, { -28478, 10, -4 }, { -3015, 10, -4 }, { -28022, 10, -4 }, { 31355, 10, -4 }, { 21619, 10, -4 }, { 19131, 10, -4 }, { 32448, 10, -4 }, { -13415, 10, -4 }, { -39317, 10, -4 }, { -18716, 10, -4 }, { 734, 10, -4 }, { -37873, 10, -4 }, { 8103, 10, -4 }, { -4924, 10, -3 }, { -14926, 10, -4 }, { -4851, 10, -3 }, { -5184, 10, -4 }, { -5225, 10, -4 }, { 11213, 10, -4 }, { -15444, 10, -4 }, { 993, 10, -4 }, { -12334, 10, -4 }, { 33626, 10, -4 }, { 1096, 10, -3 }, { 17421, 10, -4 }, { 5217, 10, -4 }, { 35251, 10, -4 }, { 37089, 10, -4 }, { 32829, 10, -4 }, { 33951, 10, -4 }, { 3935, 10, -3 }, { 22981, 10, -4 }, { 8, 10, -1 }, { -3839, 10, -4 }, { 2618, 10, -3 }, { 31275, 10, -4 }, { 14974, 10, -4 }, { 16683, 10, -4 }, { 30625, 10, -4 }, { 27576, 10, -4 }, { 15374, 10, -4 }, { 27418, 10, -4 }, { 41276, 10, -4 }, { 35926, 10, -4 }, { -22564, 10, -4 }, { -6283, 10, -4 }, { -937, 10, -3 }, { -40027, 10, -4 }, { -26283, 10, -4 }, { -37372, 10, -4 }, { 8316, 10, -4 }, { -57603, 10, -4 }, { -19542, 10, -4 }, { -56321, 10, -4 }, { -219, 10, -3 }, { 48442, 10, -4 }, { -7787, 10, -4 }, { 21539, 10, -4 }, { -25822, 10, -4 }, { 3413, 10, -4 }, { -20292, 10, -4 } }, z { { 4798, 10, -4 }, { 8255, 10, -4 }, { 5673, 10, -4 }, { -9759, 10, -4 }, { 1796, 10, -4 }, { -15501, 10, -4 }, { -16122, 10, -4 }, { -6856, 10, -4 }, { -19746, 10, -4 }, { -2469, 10, -4 }, { -8123, 10, -4 }, { -29129, 10, -4 }, { -3698, 10, -4 }, { -1202, 10, -4 }, { 5063, 10, -4 }, { 11269, 10, -4 }, { 18747, 10, -4 }, { -182, 10, -3 }, { 21824, 10, -4 }, { -14692, 10, -4 }, { 5821, 10, -4 }, { -10765, 10, -4 }, { -9775, 10, -4 }, { 10221, 10, -4 }, { -26883, 10, -4 }, { 1659, 10, -4 }, { 29029, 10, -4 }, { 35246, 10, -4 }, { -24298, 10, -4 }, { -6238, 10, -4 }, { -7844, 10, -4 }, { 42292, 10, -4 }, { -20624, 10, -4 }, { 45394, 10, -4 }, { -7352, 10, -4 }, { -185, 10, -3 }, { -4077, 10, -4 }, { 1425, 10, -4 }, { 311, 10, -4 }, { -10909, 10, -4 }, { -12461, 10, -4 }, { -2916, 10, -3 }, { -21433, 10, -4 }, { 5908, 10, -4 }, { -10207, 10, -4 }, { -15664, 10, -4 }, { -35992, 10, -4 }, { -27423, 10, -4 }, { -34249, 10, -4 }, { 16123, 10, -4 }, { 4084, 10, -4 }, { 13452, 10, -4 }, { 895, 10, -3 }, { -3224, 10, -4 }, { -20494, 10, -4 }, { -10982, 10, -4 }, { -14262, 10, -4 }, { -17959, 10, -4 }, { 14713, 10, -4 }, { 4741, 10, -4 }, { 18699, 10, -4 }, { -30309, 10, -4 }, { -2407, 10, -3 }, { -34812, 10, -4 }, { 11582, 10, -4 }, { 2679, 10, -3 }, { -34283, 10, -4 }, { 37915, 10, -4 }, { -5207, 10, -4 }, { 50193, 10, -4 }, { -27859, 10, -4 }, { 55723, 10, -4 }, { 14641, 10, -4 }, { -10753, 10, -4 }, { -1056, 10, -4 }, { -4941, 10, -4 }, { 4812, 10, -4 }, { 2855, 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 "0396773400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1242105, 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 { "10305334 12 17604151432719238361", "10764073 3 17825141218482477633", "107951 10 17603866667734171089", "11093857 51 17767078143913339367", "11578080 2 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}, { 1934, 10, -2 }, { 3, 10, 0 }, { -439, 10, -2 }, { -473, 10, -2 }, { 189, 10, -2 }, { -351, 10, -2 }, { 357, 10, -2 }, { -322, 10, -2 }, { 183, 10, -2 }, { 22, 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 { 1662828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4231, 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, 2, 25, 11, 20, 15, 10, 14, 4, 28, 21, 17, 5, 7, 24, 9, 16, 12, 27, 3, 19, 6, 13, 26, 22, 8, 23, 18 } } } } }, 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 -0.56", "10 0.27", "11 0.3", "13 -0.24", "14 0.71", "15 -0.05", "16 0.42", "17 0.05", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.28", "23 0.41", "24 0.27", "25 0.26", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.66", "5 -0.81", "6 0.05", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "70 0.15", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 0.28", "9 0.3" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 6 cation", "5 6 13 15 18 20 rings", "6 17 19 27 28 32 34 rings", "6 18 20 26 29 31 33 rings", "6 30 35 36 37 38 39 rings" } } }, count { heavy-atom 39, 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 } } }