PC-Compounds ::= { { id { id cid 71721505 }, 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 }, element { o, o, o, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 20, 21, 4, 4, 17, 16, 7, 8, 16, 22, 9, 23, 24, 10, 11, 12, 13, 14, 25, 15, 26, 18, 27, 19, 28, 17, 29, 17, 30, 20, 31, 20, 32, 33, 34, 35 }, order { single, single, single, double, single, triple, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 16, below 22, 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 }, conformers { { x { { -43885, 10, -4 }, { 37077, 10, -4 }, { 40903, 10, -4 }, { 35485, 10, -4 }, { 16492, 10, -4 }, { 2441, 10, -4 }, { -9817, 10, -4 }, { 1121, 10, -3 }, { -18826, 10, -4 }, { 17335, 10, -4 }, { 13132, 10, -4 }, { -16625, 10, -4 }, { -29449, 10, -4 }, { 25378, 10, -4 }, { 21176, 10, -4 }, { 10325, 10, -4 }, { 273, 10, -2 }, { -25048, 10, -4 }, { -37872, 10, -4 }, { -35671, 10, -4 }, { -41062, 10, -4 }, { -1433, 10, -4 }, { -15615, 10, -4 }, { -6578, 10, -4 }, { 15989, 10, -4 }, { 8419, 10, -4 }, { -8539, 10, -4 }, { -31254, 10, -4 }, { 29991, 10, -4 }, { 22442, 10, -4 }, { -22793, 10, -4 }, { -46126, 10, -4 }, { -31275, 10, -4 }, { -42114, 10, -4 }, { -48565, 10, -4 } }, y { { 20862, 10, -4 }, { 3, 10, 0 }, { 25716, 10, -4 }, { 22905, 10, -4 }, { -45668, 10, -4 }, { -23772, 10, -4 }, { -23089, 10, -4 }, { -11393, 10, -4 }, { -11477, 10, -4 }, { -8069, 10, -4 }, { -3353, 10, -4 }, { 611, 10, -4 }, { -12696, 10, -4 }, { 3293, 10, -4 }, { 801, 10, -3 }, { -36032, 10, -4 }, { 11333, 10, -4 }, { 11477, 10, -4 }, { -1831, 10, -4 }, { 10256, 10, -4 }, { 32918, 10, -4 }, { -24503, 10, -4 }, { -32385, 10, -4 }, { -22982, 10, -4 }, { -14215, 10, -4 }, { -5806, 10, -4 }, { 17, 10, -2 }, { -22051, 10, -4 }, { 5573, 10, -4 }, { 1404, 10, -3 }, { 20552, 10, -4 }, { -2838, 10, -4 }, { 37002, 10, -4 }, { 31563, 10, -4 }, { 40289, 10, -4 } }, z { { 3491, 10, -4 }, { 10236, 10, -4 }, { -10952, 10, -4 }, { 11, 10, -4 }, { -969, 10, -4 }, { 3486, 10, -4 }, { -6032, 10, -4 }, { 2569, 10, -4 }, { -3515, 10, -4 }, { -9514, 10, -4 }, { 13806, 10, -4 }, { -1012, 10, -3 }, { 5443, 10, -4 }, { -10363, 10, -4 }, { 12958, 10, -4 }, { 979, 10, -4 }, { 873, 10, -4 }, { -7769, 10, -4 }, { 7794, 10, -4 }, { 1189, 10, -4 }, { -3601, 10, -4 }, { 13748, 10, -4 }, { -509, 10, -3 }, { -16535, 10, -4 }, { -18374, 10, -4 }, { 23285, 10, -4 }, { -17286, 10, -4 }, { 10671, 10, -4 }, { -19938, 10, -4 }, { 21913, 10, -4 }, { -13265, 10, -4 }, { 14788, 10, -4 }, { -859, 10, -4 }, { -14418, 10, -4 }, { -558, 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 "0446622100000001" }, { 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 { 668772, 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 { 35604, 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 18198924658589108499", "10498660 4 18339073891249493669", "11578080 2 14138146592107759078", "12173636 292 18267018538767678503", "12788726 201 17396136202635304122", "128993 33 18343019986741371053", "13134695 92 17834667206447076807", "13140716 1 18335695027271075154", "13878862 14 17901371313494214077", "13965767 371 18041831822843448044", "14123255 52 18411136948185297469", "14713325 29 17761783162533867646", "15475509 84 14660495631670240697", "18785283 64 18263928747821982875", "20510252 161 18197500842560378227", "20671657 1 18267022756684337679", "21041028 32 17546725958787447183", "21524375 3 18200871889176455294", "21860390 5 17480574954636800717", "21864079 5 18410852166162857757", "23175994 123 17691689978847008335", "23402539 116 17621310668828412774", "23419403 2 13633750013473470862", "23557571 272 17474959100250661558", "23559900 14 18120370948471072347", "345986 75 16091212188870981971", "350125 39 18410293631204273283", "458136 41 18339654394359973803", "57359948 33 12390070451940519465", "6442390 28 18267599085366304355", "7226269 152 17989201582210126568", "7364860 26 18266458698355307190", "7808743 9 18266462190131985880", "81228 2 17476631457009832098", "9981440 41 18337943592979648907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4046, 10, -1 }, { 765, 10, -2 }, { 456, 10, -2 }, { 114, 10, -2 }, { 465, 10, -2 }, { 182, 10, -2 }, { 8, 10, -2 }, { -826, 10, -2 }, { 22, 10, -2 }, { -304, 10, -2 }, { -11, 10, -2 }, { -46, 10, -2 }, { -26, 10, -2 }, { 34, 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 { 862333, 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 { 2235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 5, 4, 14, 13, 7, 2, 8, 15, 9, 6, 11, 3, 12 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.36", "17 0.13", "18 -0.15", "19 -0.15", "2 -0.52", "20 0.08", "21 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "4 0.91", "5 -0.56", "6 0.34", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 acceptor", "6 8 10 11 14 15 17 rings", "6 9 12 13 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }