PC-Compounds ::= { { id { id cid 60186695 }, 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 }, element { s, f, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 3, 4, 8, 24, 39, 21, 54, 22, 27, 36, 13, 14, 15, 18, 22, 17, 20, 47, 22, 30, 53, 13, 14, 15, 16, 40, 41, 42, 43, 44, 45, 17, 19, 18, 21, 46, 20, 23, 25, 48, 49, 26, 50, 28, 29, 27, 51, 27, 52, 31, 55, 32, 56, 34, 35, 33, 57, 33, 58, 59, 37, 60, 38, 61, 62, 63, 64, 39, 65, 39, 66 }, order { double, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 9, top 17, bottom 21, below 46, 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 }, conformers { { x { { 31746, 10, -4 }, { -8072, 10, -3 }, { 26312, 10, -4 }, { 38745, 10, -4 }, { -25658, 10, -4 }, { -24442, 10, -4 }, { 28255, 10, -4 }, { 19582, 10, -4 }, { -15951, 10, -4 }, { -5272, 10, -4 }, { -38936, 10, -4 }, { 708, 10, -3 }, { 7214, 10, -4 }, { 21531, 10, -4 }, { -2353, 10, -4 }, { 5357, 10, -4 }, { -6079, 10, -4 }, { -17708, 10, -4 }, { 13242, 10, -4 }, { 6366, 10, -4 }, { -19194, 10, -4 }, { -26425, 10, -4 }, { 2535, 10, -3 }, { 42635, 10, -4 }, { 11156, 10, -4 }, { 30237, 10, -4 }, { 23252, 10, -4 }, { 55078, 10, -4 }, { 38788, 10, -4 }, { -4961, 10, -3 }, { 63674, 10, -4 }, { 47384, 10, -4 }, { 59827, 10, -4 }, { -61539, 10, -4 }, { -48192, 10, -4 }, { 20637, 10, -4 }, { -72046, 10, -4 }, { -58699, 10, -4 }, { -70625, 10, -4 }, { -1215, 10, -4 }, { 8982, 10, -4 }, { 29681, 10, -4 }, { 23636, 10, -4 }, { 811, 10, -4 }, { -2344, 10, -4 }, { -26581, 10, -4 }, { -12285, 10, -4 }, { -25474, 10, -4 }, { -9539, 10, -4 }, { 30958, 10, -4 }, { 5204, 10, -4 }, { 39602, 10, -4 }, { -40744, 10, -4 }, { -26558, 10, -4 }, { 58314, 10, -4 }, { 29115, 10, -4 }, { 7336, 10, -3 }, { 44386, 10, -4 }, { 66518, 10, -4 }, { -62775, 10, -4 }, { -39099, 10, -4 }, { 2609, 10, -3 }, { 10849, 10, -4 }, { 19841, 10, -4 }, { -81335, 10, -4 }, { -57587, 10, -4 } }, y { { 21669, 10, -4 }, { 21865, 10, -4 }, { 31776, 10, -4 }, { 1015, 10, -3 }, { -2797, 10, -3 }, { 23661, 10, -4 }, { -60424, 10, -4 }, { 16399, 10, -4 }, { 2544, 10, -4 }, { -3268, 10, -3 }, { 5527, 10, -4 }, { 1813, 10, -4 }, { 8771, 10, -4 }, { 7124, 10, -4 }, { 8025, 10, -4 }, { -13574, 10, -4 }, { -19172, 10, -4 }, { -12152, 10, -4 }, { -23782, 10, -4 }, { -35768, 10, -4 }, { -15436, 10, -4 }, { 11547, 10, -4 }, { -24363, 10, -4 }, { 29783, 10, -4 }, { -48213, 10, -4 }, { -36748, 10, -4 }, { -48488, 10, -4 }, { 24201, 10, -4 }, { 41775, 10, -4 }, { 9699, 10, -4 }, { 30608, 10, -4 }, { 48184, 10, -4 }, { 426, 10, -2 }, { 247, 10, -3 }, { 21037, 10, -4 }, { -72094, 10, -4 }, { 6577, 10, -4 }, { 25145, 10, -4 }, { 17914, 10, -4 }, { 15389, 10, -4 }, { 2275, 10, -4 }, { 45, 10, -4 }, { 12616, 10, -4 }, { 5416, 10, -4 }, { 18953, 10, -4 }, { -15548, 10, -4 }, { -39403, 10, -4 }, { -7991, 10, -4 }, { -15854, 10, -4 }, { -15374, 10, -4 }, { -56972, 10, -4 }, { -37107, 10, -4 }, { -2969, 10, -4 }, { -2984, 10, -3 }, { 14863, 10, -4 }, { 46232, 10, -4 }, { 26258, 10, -4 }, { 57518, 10, -4 }, { 47588, 10, -4 }, { -6383, 10, -4 }, { 26901, 10, -4 }, { -80659, 10, -4 }, { -71905, 10, -4 }, { -73708, 10, -4 }, { 954, 10, -4 }, { 33938, 10, -4 } }, z { { -1541, 10, -3 }, { -23348, 10, -4 }, { -24277, 10, -4 }, { -20764, 10, -4 }, { 32002, 10, -4 }, { 946, 10, -3 }, { -14429, 10, -4 }, { -4708, 10, -4 }, { 1388, 10, -3 }, { 7829, 10, -4 }, { 9254, 10, -4 }, { 5342, 10, -4 }, { -8507, 10, -4 }, { 6958, 10, -4 }, { 15812, 10, -4 }, { 4606, 10, -4 }, { 9771, 10, -4 }, { 15965, 10, -4 }, { -1252, 10, -4 }, { 1095, 10, -4 }, { 30801, 10, -4 }, { 1066, 10, -3 }, { -8463, 10, -4 }, { -4102, 10, -4 }, { -3175, 10, -4 }, { -12795, 10, -4 }, { -10143, 10, -4 }, { -1176, 10, -4 }, { 1894, 10, -4 }, { 921, 10, -4 }, { 7747, 10, -4 }, { 10815, 10, -4 }, { 13742, 10, -4 }, { 721, 10, -4 }, { -7078, 10, -4 }, { -11405, 10, -4 }, { -748, 10, -3 }, { -15281, 10, -4 }, { -15482, 10, -4 }, { -10693, 10, -4 }, { -17148, 10, -4 }, { 5302, 10, -4 }, { 16195, 10, -4 }, { 25986, 10, -4 }, { 15135, 10, -4 }, { 10517, 10, -4 }, { 10619, 10, -4 }, { 35812, 10, -4 }, { 35963, 10, -4 }, { -10797, 10, -4 }, { -907, 10, -4 }, { -18309, 10, -4 }, { 14508, 10, -4 }, { 41501, 10, -4 }, { -5678, 10, -4 }, { -263, 10, -4 }, { 10033, 10, -4 }, { 1549, 10, -3 }, { 20692, 10, -4 }, { 6907, 10, -4 }, { -7552, 10, -4 }, { -15507, 10, -4 }, { -16318, 10, -4 }, { -6, 10, -2 }, { -7638, 10, -4 }, { -21557, 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 "0396604700000001" }, { 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 { 1024006, 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 { 76326, 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 { "10258939 38 17753632413712013515", "10290309 65 18125180457144042416", "10305334 12 17313657269537373488", "10653451 467 18261949640583437844", "10673678 19 18411976987784683873", "10675989 125 18340773649957658304", "11115154 58 17688878536257272589", "11331351 85 17188989920942064076", "11720765 8 18051689949719122255", "12422481 6 17749388230272765956", 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17271731882011032646", "508180 173 17538570907352366353", "5171179 24 17976259041091081812", "6004065 56 18267302028659317118", "6058803 2 17701551601847577137", "6371380 46 18341626936449794564", "6669772 16 18342177790693589629", "6695519 79 18126028163054740235", "9981440 41 18265339580264544363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74991, 10, -2 }, { 1525, 10, -2 }, { 911, 10, -2 }, { 22, 10, -1 }, { 2214, 10, -2 }, { 1631, 10, -2 }, { 69, 10, -2 }, { -2552, 10, -2 }, { -589, 10, -2 }, { -1468, 10, -2 }, { -315, 10, -2 }, { 149, 10, -2 }, { 15, 10, -2 }, { 533, 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 { 1637141, 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 { 4134, 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, 27, 53, 50, 61, 67, 68, 25, 47, 32, 19, 31, 59, 20, 40, 48, 63, 51, 17, 39, 4, 66, 45, 8, 30, 16, 35, 62, 13, 64, 23, 60, 46, 65, 43, 11, 22, 54, 37, 18, 42, 14, 41, 33, 38, 24, 15, 69, 34, 9, 29, 56, 52, 58, 44, 49, 3, 7, 12, 5, 2, 70, 57, 21, 28, 6, 55, 26, 10, 36 } } } } }, 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 { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.16", "13 0.31", "14 0.31", "15 0.3", "16 -0.16", "17 -0.33", "18 0.48", "2 -0.19", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 -0.01", "25 -0.15", "26 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19 20 23 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 30 34 35 37 38 39 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 39, 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 2 } } }