PC-Compounds ::= { { id { id cid 59213461 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 17, 12, 22, 7, 15, 16, 7, 10, 8, 10, 7, 8, 9, 11, 12, 23, 13, 14, 24, 14, 17, 18, 25, 26, 27, 28, 29, 30, 31, 19, 20, 32, 21, 33, 21, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 30147, 10, -4 }, { -5084, 10, -3 }, { -9994, 10, -4 }, { 7876, 10, -4 }, { 3739, 10, -4 }, { -14755, 10, -4 }, { -5454, 10, -4 }, { -9517, 10, -4 }, { -28634, 10, -4 }, { 11715, 10, -4 }, { -18521, 10, -4 }, { -37402, 10, -4 }, { 25895, 10, -4 }, { -32336, 10, -4 }, { -12109, 10, -4 }, { -12467, 10, -4 }, { 34713, 10, -4 }, { 30808, 10, -4 }, { 48444, 10, -4 }, { 44541, 10, -4 }, { 5336, 10, -3 }, { -59208, 10, -4 }, { -32833, 10, -4 }, { -14798, 10, -4 }, { -38524, 10, -4 }, { -17211, 10, -4 }, { -2508, 10, -4 }, { -18262, 10, -4 }, { -377, 10, -3 }, { -21114, 10, -4 }, { -14444, 10, -4 }, { 24214, 10, -4 }, { 55308, 10, -4 }, { 48373, 10, -4 }, { 64052, 10, -4 }, { -69576, 10, -4 }, { -57677, 10, -4 }, { -58013, 10, -4 } }, y { { 16358, 10, -4 }, { -4304, 10, -4 }, { 258, 10, -2 }, { 10528, 10, -4 }, { -13116, 10, -4 }, { 2119, 10, -4 }, { 1242, 10, -3 }, { -10872, 10, -4 }, { 4347, 10, -4 }, { -2296, 10, -4 }, { -21443, 10, -4 }, { -6401, 10, -4 }, { -4781, 10, -4 }, { -19309, 10, -4 }, { 33754, 10, -4 }, { 316, 10, -2 }, { 4771, 10, -4 }, { -16781, 10, -4 }, { 2323, 10, -4 }, { -19229, 10, -4 }, { -9677, 10, -4 }, { -15811, 10, -4 }, { 14344, 10, -4 }, { -3164, 10, -3 }, { -28175, 10, -4 }, { 27986, 10, -4 }, { 37175, 10, -4 }, { 42578, 10, -4 }, { 30271, 10, -4 }, { 26888, 10, -4 }, { 42353, 10, -4 }, { -24388, 10, -4 }, { 9763, 10, -4 }, { -28561, 10, -4 }, { -11579, 10, -4 }, { -12292, 10, -4 }, { -20959, 10, -4 }, { -22523, 10, -4 } }, z { { 9432, 10, -4 }, { 79, 10, -3 }, { -2592, 10, -4 }, { -158, 10, -3 }, { 54, 10, -3 }, { -436, 10, -4 }, { -1498, 10, -4 }, { 589, 10, -4 }, { -37, 10, -3 }, { -54, 10, -3 }, { 1668, 10, -4 }, { 721, 10, -4 }, { -597, 10, -4 }, { 1741, 10, -4 }, { 9297, 10, -4 }, { -15604, 10, -4 }, { 4457, 10, -4 }, { -5737, 10, -4 }, { 4373, 10, -4 }, { -5822, 10, -4 }, { -768, 10, -4 }, { 1938, 10, -4 }, { -1135, 10, -4 }, { 2479, 10, -4 }, { 2621, 10, -4 }, { 17089, 10, -4 }, { 13298, 10, -4 }, { 7243, 10, -4 }, { -22132, 10, -4 }, { -2039, 10, -3 }, { -14971, 10, -4 }, { -9847, 10, -4 }, { 8307, 10, -4 }, { -9846, 10, -4 }, { -839, 10, -4 }, { 1827, 10, -4 }, { 11483, 10, -4 }, { -6635, 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 "0387869500000001" }, { 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 { 971827, 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 { 30619, 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 { "10 15 18341599465949265160", "10319926 262 18195226855747625714", "10366900 7 18335148583325527882", "11646440 116 18410585011044890995", "12236239 1 17240481403449147242", "12403259 226 18340201899927262664", "12516196 113 18341332283716775763", "12623949 98 17846233136710734222", "12788726 201 18260824860877134826", "13140716 1 18337960102654521227", "13583140 156 14764060104451963555", "138480 1 15168830660021246632", "13862211 1 18409164428894607587", "14022347 108 18040996275583953523", "14170010 4 18340203120246471091", "14955137 171 18338245976442796475", "15131766 46 15265907036038156874", "15196674 1 18411700967400621371", "15885798 251 18335421291872729107", "15961568 22 18187366597328803556", "17357779 13 18337938048234969757", "17492 89 18194118521682516618", "17980427 23 17418107524702819833", "1813 80 17676487267544407772", "19141452 34 18201720699632193447", "200 152 17775846813178821907", "20510252 161 18340484465430053864", "21029758 11 18412541042172434729", "21236236 1 18341895130707013521", "21267235 1 18410019844292531179", "21279426 13 18266457607786567983", "21285901 2 18341057336789798695", "221357 26 18343305834390746310", "22182937 141 17984143664886085680", "2297311 6 18340215119804932030", "23175994 123 18259988210423363983", "23402539 116 18342452639021286559", "23557571 272 18411704261798793270", "23558518 356 18119259367246365626", "23559900 14 18411695491913528336", "23845131 108 17475527075406198601", "283562 15 18335984156042927299", "2871803 45 18335419050121775458", "3004659 81 18113338634897052910", "3178227 256 18261971742844534723", "335352 9 18409449207249418631", "34934 24 18339636862229715634", "350125 39 18411984655019102228", "4214541 1 18339080363933786246", "4340502 62 15051740806473008567", "5104073 3 18199742545533614274", "5283173 99 18189043231816417021", "59755656 215 18335419028510009991", "68521 5 18334012766001387157", "7364860 26 17907579477823500585", "81228 2 18262249832257737905", "9709674 26 18270965622798879598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42466, 10, -2 }, { 1051, 10, -2 }, { 314, 10, -2 }, { 84, 10, -2 }, { 15, 10, -1 }, { 278, 10, -2 }, { -12, 10, -2 }, { -668, 10, -2 }, { 62, 10, -2 }, { -186, 10, -2 }, { -27, 10, -2 }, { 8, 10, -2 }, { 51, 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 { 934022, 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 { 2319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 12, 6, 8, 2, 10, 4, 11, 5, 3, 7 } } } } }, 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 { "27", "1 -0.19", "10 0.62", "11 -0.15", "12 0.08", "14 -0.15", "15 0.37", "16 0.37", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "3 -0.84", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.62", "5 -0.62", "7 0.41", "8 0.31", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { 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 { "6", "1 2 acceptor", "3 3 4 7 cation", "3 4 5 10 cation", "6 13 17 18 19 20 21 rings", "6 4 5 6 7 8 10 rings", "6 6 8 9 11 12 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }