PC-Compounds ::= { { id { id cid 443023 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 13, 12, 14, 21, 27, 22, 28, 23, 29, 24, 30, 25, 43, 26, 44, 10, 11, 14, 31, 12, 13, 32, 15, 33, 16, 34, 35, 36, 37, 38, 17, 19, 18, 20, 23, 39, 24, 40, 21, 41, 22, 42, 25, 26, 25, 26, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { 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, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 16, below 34, 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 }, conformers { { x { { 1036, 10, -3 }, { -10287, 10, -4 }, { 54398, 10, -4 }, { -55376, 10, -4 }, { 58505, 10, -4 }, { -58265, 10, -4 }, { 70022, 10, -4 }, { -7052, 10, -3 }, { 5994, 10, -4 }, { -6485, 10, -4 }, { 14776, 10, -4 }, { -14752, 10, -4 }, { -1258, 10, -4 }, { 935, 10, -4 }, { 29502, 10, -4 }, { -29618, 10, -4 }, { 37358, 10, -4 }, { -37229, 10, -4 }, { 35287, 10, -4 }, { -35773, 10, -4 }, { 4889, 10, -3 }, { -49505, 10, -4 }, { 50961, 10, -4 }, { -50961, 10, -4 }, { 56727, 10, -4 }, { -571, 10, -2 }, { 54432, 10, -4 }, { -5608, 10, -3 }, { 64696, 10, -4 }, { -59634, 10, -4 }, { 10864, 10, -4 }, { -11813, 10, -4 }, { 13176, 10, -4 }, { -12684, 10, -4 }, { 1943, 10, -4 }, { -8513, 10, -4 }, { -2686, 10, -4 }, { 843, 10, -3 }, { 32913, 10, -4 }, { -32496, 10, -4 }, { 29305, 10, -4 }, { -29988, 10, -4 }, { 73744, 10, -4 }, { -73096, 10, -4 }, { 59214, 10, -4 }, { 44191, 10, -4 }, { 60121, 10, -4 }, { -61579, 10, -4 }, { -61378, 10, -4 }, { -4602, 10, -3 }, { 57107, 10, -4 }, { 71307, 10, -4 }, { 7067, 10, -3 }, { -4984, 10, -3 }, { -65779, 10, -4 }, { -64601, 10, -4 } }, y { { 14322, 10, -4 }, { -17595, 10, -4 }, { 22423, 10, -4 }, { -19306, 10, -4 }, { -21113, 10, -4 }, { 16862, 10, -4 }, { 541, 10, -4 }, { -329, 10, -4 }, { -4051, 10, -4 }, { 4225, 10, -4 }, { 96, 10, -3 }, { -3913, 10, -4 }, { 17363, 10, -4 }, { -18207, 10, -4 }, { 853, 10, -4 }, { -2963, 10, -4 }, { -10175, 10, -4 }, { 6596, 10, -4 }, { 11783, 10, -4 }, { -11642, 10, -4 }, { 11682, 10, -4 }, { -10763, 10, -4 }, { -10277, 10, -4 }, { 7476, 10, -4 }, { 651, 10, -4 }, { -1202, 10, -4 }, { 22237, 10, -4 }, { -15078, 10, -4 }, { -20975, 10, -4 }, { 29617, 10, -4 }, { -2571, 10, -4 }, { 5527, 10, -4 }, { -4915, 10, -4 }, { -863, 10, -4 }, { 23913, 10, -4 }, { 22784, 10, -4 }, { -2219, 10, -3 }, { -25095, 10, -4 }, { -18731, 10, -4 }, { 13393, 10, -4 }, { 20419, 10, -4 }, { -19089, 10, -4 }, { -8037, 10, -4 }, { -7362, 10, -4 }, { 31412, 10, -4 }, { 21918, 10, -4 }, { 13663, 10, -4 }, { -5654, 10, -4 }, { -22756, 10, -4 }, { -13944, 10, -4 }, { -20869, 10, -4 }, { -12314, 10, -4 }, { -30076, 10, -4 }, { 34344, 10, -4 }, { 35946, 10, -4 }, { 28654, 10, -4 } }, z { { 10169, 10, -4 }, { 6031, 10, -4 }, { -12217, 10, -4 }, { -1564, 10, -3 }, { 7316, 10, -4 }, { 15623, 10, -4 }, { -5539, 10, -4 }, { -2296, 10, -4 }, { -454, 10, -3 }, { -3043, 10, -4 }, { 7005, 10, -4 }, { 7003, 10, -4 }, { 2327, 10, -4 }, { -2882, 10, -4 }, { 3663, 10, -4 }, { 4523, 10, -4 }, { 7047, 10, -4 }, { 11265, 10, -4 }, { -2815, 10, -4 }, { -4512, 10, -4 }, { -59, 10, -2 }, { -6799, 10, -4 }, { 3963, 10, -4 }, { 898, 10, -3 }, { -2511, 10, -4 }, { -53, 10, -4 }, { -26478, 10, -4 }, { -29242, 10, -4 }, { 20164, 10, -4 }, { 9389, 10, -4 }, { -14245, 10, -4 }, { -1253, 10, -3 }, { 16137, 10, -4 }, { 17342, 10, -4 }, { -585, 10, -3 }, { 8456, 10, -4 }, { -12423, 10, -4 }, { 1114, 10, -4 }, { 12074, 10, -4 }, { 1831, 10, -3 }, { -5606, 10, -4 }, { -9918, 10, -4 }, { -2865, 10, -4 }, { -8501, 10, -4 }, { -30013, 10, -4 }, { -3033, 10, -3 }, { -30212, 10, -4 }, { -30112, 10, -4 }, { -34946, 10, -4 }, { -33405, 10, -4 }, { 28051, 10, -4 }, { 21208, 10, -4 }, { 21184, 10, -4 }, { 8147, 10, -4 }, { 15849, 10, -4 }, { -317, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006C28F00000001" }, { 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 { 1317762, 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 { 61381, 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 { "10299344 5 18411139125712435770", "10554248 39 18333447638531377654", "10638233 991 18335709385199468452", "10906281 52 18338817653152467659", "12166972 35 18130505335859263753", "12236239 1 18410014325153541440", "12616971 3 18335703818995108146", "12788726 201 18129960991704311768", "13533116 47 17967813817633695122", "13782708 43 16056879177904499311", "14068700 675 18060700602360334273", "14251764 18 18411418401518126610", "14790565 3 18410300219662558201", "14856354 85 18201722877507082327", "15183329 4 18411419513904015438", "15250474 111 18341885307727080158", "15276724 80 18040435490479172836", "1577012 14 18412265030072312872", "15840311 113 17531254950117315685", "18927931 339 17632297921869574319", "20567600 75 16371000780942598955", "21033648 29 15719385166285359365", "21267235 1 18130508630642218843", "21709351 56 18201432602132085525", "21814621 53 15357969045199213472", "2303208 19 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10, -2 }, { -13, 10, -2 }, { -51, 10, -2 }, { 0, 10, 0 }, { -572, 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 { 1236658, 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 { 3169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 5, 10, 2, 9, 4, 6, 8, 3 } } } } }, 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 { "34", "1 -0.56", "11 0.42", "12 0.42", "13 0.28", "14 0.28", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.08", "22 0.08", "23 0.08", "24 0.08", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "5 -0.36", "6 -0.36", "7 -0.53", "8 -0.53" } }, { 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 { 72, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 11 13 rings", "5 2 9 10 12 14 rings", "6 15 17 19 21 23 25 rings", "6 16 18 20 22 24 26 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }