PC-Compounds ::= { { id { id cid 71231483 }, 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 { s, o, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 35, 36, 36, 36 }, aid2 { 34, 35, 14, 30, 10, 69, 27, 28, 19, 70, 17, 28, 33, 35, 10, 12, 20, 37, 11, 38, 17, 22, 39, 15, 40, 41, 17, 19, 24, 25, 16, 18, 23, 16, 44, 45, 42, 43, 21, 46, 47, 26, 48, 49, 50, 51, 27, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 28, 66, 67, 29, 68, 31, 32, 71, 72, 73, 74, 75, 76, 33, 77, 34, 78, 36, 79, 80, 81 }, order { single, single, single, single, single, single, single, single, single, single, double, double, 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, 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, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 20, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 22, bottom 17, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 18, bottom 16, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 26, bottom 13, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 21, bottom 29, below 68, parity clockwise, type tetrahedral }, planar { left 29, ltop 27, lbottom 31, right 32, rtop 77, rbottom 33, parity opposite, type planar } }, 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 { { 60871, 10, -4 }, { -1875, 10, -4 }, { -44403, 10, -4 }, { 10979, 10, -4 }, { -9048, 10, -4 }, { -52034, 10, -4 }, { -1934, 10, -4 }, { 56935, 10, -4 }, { -4122, 10, -3 }, { -45807, 10, -4 }, { -38295, 10, -4 }, { -27695, 10, -4 }, { -28928, 10, -4 }, { 2242, 10, -4 }, { -21069, 10, -4 }, { -9991, 10, -4 }, { -40643, 10, -4 }, { 866, 10, -3 }, { -16991, 10, -4 }, { -52128, 10, -4 }, { 13457, 10, -4 }, { -4323, 10, -3 }, { 12613, 10, -4 }, { -34675, 10, -4 }, { -2472, 10, -3 }, { -754, 10, -3 }, { 19783, 10, -4 }, { 669, 10, -4 }, { 32749, 10, -4 }, { 9215, 10, -4 }, { 44887, 10, -4 }, { 32912, 10, -4 }, { 44817, 10, -4 }, { 44965, 10, -4 }, { 66114, 10, -4 }, { 80358, 10, -4 }, { -40394, 10, -4 }, { -56508, 10, -4 }, { -27681, 10, -4 }, { -20811, 10, -4 }, { -29214, 10, -4 }, { -14669, 10, -4 }, { -6583, 10, -4 }, { -17173, 10, -4 }, { -28592, 10, -4 }, { 158, 10, -3 }, { 17228, 10, -4 }, { -20951, 10, -4 }, { -53098, 10, -4 }, { -61862, 10, -4 }, { -49972, 10, -4 }, { 4883, 10, -4 }, { 20613, 10, -4 }, { -54034, 10, -4 }, { -41141, 10, -4 }, { -38417, 10, -4 }, { 22358, 10, -4 }, { 8996, 10, -4 }, { 14665, 10, -4 }, { -4376, 10, -3 }, { -37306, 10, -4 }, { -2761, 10, -3 }, { -20869, 10, -4 }, { -3324, 10, -3 }, { -16924, 10, -4 }, { -12962, 10, -4 }, { -719, 10, -4 }, { 21583, 10, -4 }, { -50787, 10, -4 }, { -3441, 10, -4 }, { 17877, 10, -4 }, { 12081, 10, -4 }, { 5751, 10, -4 }, { 48517, 10, -4 }, { 53002, 10, -4 }, { 42466, 10, -4 }, { 2354, 10, -3 }, { 36804, 10, -4 }, { 82149, 10, -4 }, { 83335, 10, -4 }, { 86818, 10, -4 } }, y { { 6888, 10, -4 }, { -31917, 10, -4 }, { -14834, 10, -4 }, { 10154, 10, -4 }, { 14486, 10, -4 }, { 19218, 10, -4 }, { 10324, 10, -4 }, { 942, 10, -3 }, { -12712, 10, -4 }, { -5633, 10, -4 }, { 7596, 10, -4 }, { -20089, 10, -4 }, { 27039, 10, -4 }, { -31217, 10, -4 }, { -23225, 10, -4 }, { -33883, 10, -4 }, { 17957, 10, -4 }, { -17326, 10, -4 }, { 18266, 10, -4 }, { -22695, 10, -4 }, { -14005, 10, -4 }, { 13569, 10, -4 }, { -42362, 10, -4 }, { 3578, 10, -3 }, { 366, 10, -2 }, { 24808, 10, -4 }, { -9, 10, -4 }, { 14346, 10, -4 }, { 1052, 10, -4 }, { -34116, 10, -4 }, { -2347, 10, -4 }, { 4924, 10, -4 }, { 6225, 10, -4 }, { 4469, 10, -4 }, { 10036, 10, -4 }, { 13211, 10, -4 }, { -5252, 10, -4 }, { -3291, 10, -4 }, { 5434, 10, -4 }, { -13916, 10, -4 }, { -29386, 10, -4 }, { -43297, 10, -4 }, { -35491, 10, -4 }, { -13952, 10, -4 }, { -26856, 10, -4 }, { -9679, 10, -4 }, { -16308, 10, -4 }, { 9006, 10, -4 }, { -30996, 10, -4 }, { -17725, 10, -4 }, { -26959, 10, -4 }, { -14509, 10, -4 }, { -21569, 10, -4 }, { 15381, 10, -4 }, { 6831, 10, -4 }, { 23126, 10, -4 }, { -40293, 10, -4 }, { -52004, 10, -4 }, { -43758, 10, -4 }, { 41056, 10, -4 }, { 29675, 10, -4 }, { 43526, 10, -4 }, { 31312, 10, -4 }, { 4259, 10, -3 }, { 43517, 10, -4 }, { 30094, 10, -4 }, { 32029, 10, -4 }, { 2235, 10, -4 }, { -22036, 10, -4 }, { 22017, 10, -4 }, { -27683, 10, -4 }, { -44677, 10, -4 }, { -3182, 10, -3 }, { 6525, 10, -4 }, { -6606, 10, -4 }, { -997, 10, -3 }, { 6839, 10, -4 }, { 1953, 10, -4 }, { 14934, 10, -4 }, { 22267, 10, -4 }, { 4961, 10, -4 } }, z { { -28217, 10, -4 }, { -10939, 10, -4 }, { -23498, 10, -4 }, { 14889, 10, -4 }, { -6054, 10, -4 }, { -76, 10, -4 }, { 34022, 10, -4 }, { -2794, 10, -4 }, { 403, 10, -4 }, { -12652, 10, -4 }, { -15834, 10, -4 }, { -116, 10, -3 }, { 231, 10, -4 }, { 2785, 10, -4 }, { 12318, 10, -4 }, { 11834, 10, -4 }, { -4732, 10, -4 }, { 4652, 10, -4 }, { 5272, 10, -4 }, { 4703, 10, -4 }, { 18858, 10, -4 }, { -29079, 10, -4 }, { 4792, 10, -4 }, { 11652, 10, -4 }, { -11059, 10, -4 }, { 15488, 10, -4 }, { 2015, 10, -3 }, { 22755, 10, -4 }, { 12761, 10, -4 }, { -19471, 10, -4 }, { 20971, 10, -4 }, { -137, 10, -4 }, { -8602, 10, -4 }, { -2228, 10, -3 }, { -12184, 10, -4 }, { -9767, 10, -4 }, { 8389, 10, -4 }, { -1189, 10, -3 }, { -16979, 10, -4 }, { -7017, 10, -4 }, { -6779, 10, -4 }, { 8643, 10, -4 }, { 22144, 10, -4 }, { 16651, 10, -4 }, { 19406, 10, -4 }, { 1266, 10, -4 }, { -2008, 10, -4 }, { 9562, 10, -4 }, { -2366, 10, -4 }, { 5458, 10, -4 }, { 14544, 10, -4 }, { 25652, 10, -4 }, { 22281, 10, -4 }, { -28802, 10, -4 }, { -37451, 10, -4 }, { -31299, 10, -4 }, { 232, 10, -4 }, { 1022, 10, -4 }, { 15477, 10, -4 }, { 8493, 10, -4 }, { 20367, 10, -4 }, { 14821, 10, -4 }, { -19827, 10, -4 }, { -14487, 10, -4 }, { -7676, 10, -4 }, { 23378, 10, -4 }, { 10859, 10, -4 }, { 30748, 10, -4 }, { -22167, 10, -4 }, { -8566, 10, -4 }, { -17839, 10, -4 }, { -19803, 10, -4 }, { -29615, 10, -4 }, { 2625, 10, -3 }, { 15017, 10, -4 }, { 28464, 10, -4 }, { -5317, 10, -4 }, { -28911, 10, -4 }, { 896, 10, -4 }, { -15151, 10, -4 }, { -12938, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043EE7FB00000001" }, { 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 { 1042001, 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 { 55825, 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 { "10190206 1 18334864943716812004", "10577160 103 17916585479505533720", "10577160 183 18040154003782675730", "10670039 82 18409166631948566814", "11285246 1 18060416923769981960", "12156800 1 17467125969061039363", "12717326 150 15264004674916707036", "12788726 201 18336266833642265978", "13383661 66 17273690051922118903", "13726171 33 18040713641557396893", "13947920 24 18337116769094423112", "14114211 68 18338806593970324467", "14251757 5 18263085590070571042", "14347329 18 18408884044844429762", "14840074 17 17821736000727583997", "14930077 153 17899712429556996516", "15163728 17 18333738987458864858", "15297060 5 18411707573245251056", "15328829 1 17604694669558819928", "16067689 391 17630901395520114558", "19958102 18 18340503222465014606", "20609170 92 18199488648963833214", "20764821 26 18055624032704963787", "21458453 9 11098146621164758966", "23536364 44 18060428997059408440", "27425 322 17024306306828311777", "2838139 119 16588025727860532060", "3493558 16 17749395922232243142", "437795 70 17916296328351224382", "4409770 3 18340778147110248442", "463206 1 17840297826925062848", "469060 322 18262821647656414483", "5265222 85 18339645654122677092", "563151 40 18200331917703834161", "6608658 132 18337379560832054135", "9831354 38 17125392059921807582" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70452, 10, -2 }, { 1406, 10, -2 }, { 477, 10, -2 }, { 284, 10, -2 }, { 2033, 10, -2 }, { 259, 10, -2 }, { 11, 10, -2 }, { -782, 10, -2 }, { 949, 10, -2 }, { -466, 10, -2 }, { -8, 10, -2 }, { 106, 10, -2 }, { -63, 10, -2 }, { -91, 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 { 1412531, 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 { 4194, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 16, 19, 17, 11, 6, 14, 22, 8, 23, 5, 15, 2, 3, 7, 13, 4, 20, 18, 10, 12, 21, 9 } } } } }, 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 { "29", "1 -0.08", "10 0.28", "11 0.06", "13 0.06", "14 0.28", "17 0.45", "19 0.28", "2 -0.56", "26 0.06", "27 0.42", "28 0.66", "29 -0.28", "3 -0.68", "30 0.28", "31 0.14", "32 -0.1", "33 0.18", "34 -0.11", "35 0.2", "36 0.18", "4 -0.43", "5 -0.68", "6 -0.57", "69 0.4", "7 -0.57", "70 0.4", "77 0.15", "78 0.15", "8 -0.57" } }, { 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 { 58, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 31 hydrophobe", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 13 24 25 hydrophobe", "5 1 8 33 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }