PC-Compounds ::= { { id { id cid 71474157 }, 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 }, element { f, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 22, 13, 17, 17, 21, 15, 22, 14, 42, 18, 43, 19, 44, 20, 45, 23, 46, 24, 47, 25, 16, 25, 39, 14, 15, 27, 16, 28, 23, 29, 22, 30, 18, 31, 19, 32, 20, 33, 21, 34, 24, 35, 36, 37, 38, 40, 41, 26, 48, 49, 50 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 13, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 13, bottom 23, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 22, bottom 14, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 3, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 19, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 20, bottom 18, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 21, bottom 19, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 20, bottom 24, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 4, bottom 16, below 36, parity any, 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 }, conformers { { x { { 35627, 10, -4 }, { -7164, 10, -4 }, { -17668, 10, -4 }, { 24447, 10, -4 }, { 7304, 10, -4 }, { -32477, 10, -4 }, { -54363, 10, -4 }, { -39893, 10, -4 }, { 11251, 10, -4 }, { -17489, 10, -4 }, { 48936, 10, -4 }, { 36346, 10, -4 }, { 4648, 10, -4 }, { 13581, 10, -4 }, { 11909, 10, -4 }, { 27372, 10, -4 }, { -18796, 10, -4 }, { -30949, 10, -4 }, { -43626, 10, -4 }, { -41578, 10, -4 }, { -29059, 10, -4 }, { 33291, 10, -4 }, { 3839, 10, -4 }, { -25993, 10, -4 }, { 46393, 10, -4 }, { 54112, 10, -4 }, { 2356, 10, -4 }, { 14483, 10, -4 }, { 13798, 10, -4 }, { 2616, 10, -3 }, { -1955, 10, -3 }, { -29388, 10, -4 }, { -46429, 10, -4 }, { -50489, 10, -4 }, { -30318, 10, -4 }, { 42832, 10, -4 }, { 2148, 10, -4 }, { -5789, 10, -4 }, { 35529, 10, -4 }, { -20887, 10, -4 }, { -35127, 10, -4 }, { 626, 10, -3 }, { -33812, 10, -4 }, { -62255, 10, -4 }, { -40411, 10, -4 }, { 5953, 10, -4 }, { -15696, 10, -4 }, { 62679, 10, -4 }, { 47639, 10, -4 }, { 57766, 10, -4 } }, y { { -17132, 10, -4 }, { -10157, 10, -4 }, { 8105, 10, -4 }, { -19205, 10, -4 }, { 14648, 10, -4 }, { -2262, 10, -3 }, { -3784, 10, -4 }, { 19909, 10, -4 }, { -42814, 10, -4 }, { 27905, 10, -4 }, { 19785, 10, -4 }, { 10928, 10, -4 }, { -8078, 10, -4 }, { 1811, 10, -4 }, { -21389, 10, -4 }, { 2858, 10, -4 }, { -5794, 10, -4 }, { -8497, 10, -4 }, { -2663, 10, -4 }, { 11969, 10, -4 }, { 13278, 10, -4 }, { -10985, 10, -4 }, { -30876, 10, -4 }, { 27766, 10, -4 }, { 18724, 10, -4 }, { 26311, 10, -4 }, { -372, 10, -3 }, { -1246, 10, -4 }, { -26475, 10, -4 }, { 7788, 10, -4 }, { -11556, 10, -4 }, { -4471, 10, -4 }, { -8547, 10, -4 }, { 15695, 10, -4 }, { 7453, 10, -4 }, { -104, 10, -2 }, { -26518, 10, -4 }, { -33363, 10, -4 }, { 10433, 10, -4 }, { 3299, 10, -3 }, { 33169, 10, -4 }, { 17524, 10, -4 }, { -26412, 10, -4 }, { 76, 10, -4 }, { 29254, 10, -4 }, { -48686, 10, -4 }, { 37222, 10, -4 }, { 31292, 10, -4 }, { 33831, 10, -4 }, { 19445, 10, -4 } }, z { { 10038, 10, -4 }, { 7146, 10, -4 }, { -2907, 10, -4 }, { -9426, 10, -4 }, { 7072, 10, -4 }, { 1043, 10, -3 }, { 12087, 10, -4 }, { 10608, 10, -4 }, { -13435, 10, -4 }, { -2483, 10, -3 }, { -9117, 10, -4 }, { 8351, 10, -4 }, { -558, 10, -4 }, { 7017, 10, -4 }, { -2883, 10, -4 }, { 441, 10, -4 }, { 119, 10, -4 }, { 902, 10, -3 }, { 2788, 10, -4 }, { -1153, 10, -4 }, { -9897, 10, -4 }, { -1873, 10, -4 }, { -117, 10, -2 }, { -13504, 10, -4 }, { 2852, 10, -4 }, { 13314, 10, -4 }, { -10395, 10, -4 }, { 17514, 10, -4 }, { 6666, 10, -4 }, { -9298, 10, -4 }, { -9204, 10, -4 }, { 19096, 10, -4 }, { -604, 10, -3 }, { -6333, 10, -4 }, { -19122, 10, -4 }, { -7201, 10, -4 }, { -21603, 10, -4 }, { -7139, 10, -4 }, { 18468, 10, -4 }, { -5348, 10, -4 }, { -16183, 10, -4 }, { -2158, 10, -4 }, { 1576, 10, -4 }, { 7919, 10, -4 }, { 7986, 10, -4 }, { -19091, 10, -4 }, { -26962, 10, -4 }, { 8692, 10, -4 }, { 1791, 10, -3 }, { 21004, 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 "04429BED00000001" }, { 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 { 673116, 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 { 96516, 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 18200599214534597088", "10369192 42 18127978701315400836", "10498660 4 17822850867290373077", "10670039 82 18041572416252691204", "11595378 159 17241032262959010192", "12403259 415 18408886204822647892", "13140716 1 18411135792986664850", "13583140 156 17387383836648424882", "14341114 328 17386286609769411024", "14790565 3 18272658965010182448", "15961568 22 17968103061642196860", "17980427 23 17750518545210174141", "18222031 100 11963381943329677760", "20600515 1 17095812134848972815", "21033648 144 18334284362284194469", "21033648 29 18058721541665218928", "23227448 37 17983011456030844668", "23557571 272 17895769391617187535", "23559900 14 18197497312118710634", "3459 39 18056172874086327200", "350125 39 18411703150156767288", "5104073 3 18334860485202967505", "621550 34 18410297978106205247", "6287921 2 18190758452480550861", "633830 44 17775008951216992836", "6669772 16 18060427928367354982", "7399639 24 18409166606294846471", "7808743 9 18124029302914161456", "9709674 26 18194682553898585823", "9862522 239 18264469841208872740", "9925002 15 17546449332907773039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46412, 10, -2 }, { 1048, 10, -2 }, { 388, 10, -2 }, { 141, 10, -2 }, { 281, 10, -2 }, { 193, 10, -2 }, { 47, 10, -2 }, { -715, 10, -2 }, { -328, 10, -2 }, { 178, 10, -2 }, { 177, 10, -2 }, { -53, 10, -2 }, { -51, 10, -2 }, { 212, 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 { 950139, 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 { 2648, 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, 11, 36, 41, 55, 13, 9, 38, 56, 26, 66, 67, 24, 44, 17, 37, 60, 12, 50, 59, 6, 39, 53, 49, 52, 15, 34, 18, 64, 19, 16, 45, 28, 29, 23, 43, 69, 30, 51, 48, 58, 4, 2, 54, 63, 71, 14, 57, 25, 61, 33, 62, 32, 8, 65, 21, 35, 20, 42, 22, 7, 40, 70, 47, 31, 27, 68, 5, 46, 3, 10 } } } } }, 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 { "33", "1 -0.34", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.28", "16 0.3", "17 0.56", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.62", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "39 0.37", "4 -0.56", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 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 { "19", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 3 17 18 19 20 21 rings", "6 4 13 14 15 16 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 9, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }