PC-Compounds ::= { { id { id cid 70699790 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17 }, aid2 { 7, 18, 30, 18, 19, 6, 8, 12, 10, 11, 8, 15, 20, 21, 13, 14, 16, 13, 22, 14, 23, 17, 24, 25, 26, 17, 19, 18, 27, 28, 29 }, order { single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 15, below 20, 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 }, conformers { { x { { 36375, 10, -4 }, { -66214, 10, -4 }, { -47308, 10, -4 }, { 6536, 10, -3 }, { 11873, 10, -4 }, { -2831, 10, -4 }, { 32359, 10, -4 }, { 17496, 10, -4 }, { -30609, 10, -4 }, { -10016, 10, -4 }, { -9534, 10, -4 }, { 20448, 10, -4 }, { -23905, 10, -4 }, { -23423, 10, -4 }, { 40665, 10, -4 }, { -45458, 10, -4 }, { 33789, 10, -4 }, { -52716, 10, -4 }, { 53649, 10, -4 }, { 3426, 10, -3 }, { 1134, 10, -3 }, { -4966, 10, -4 }, { -4114, 10, -4 }, { 15759, 10, -4 }, { -29391, 10, -4 }, { -28529, 10, -4 }, { -48523, 10, -4 }, { -48851, 10, -4 }, { 39705, 10, -4 }, { -70907, 10, -4 } }, y { { -2117, 10, -3 }, { -3078, 10, -4 }, { -12607, 10, -4 }, { 1207, 10, -4 }, { 2431, 10, -4 }, { 3189, 10, -4 }, { -11399, 10, -4 }, { -938, 10, -3 }, { 4641, 10, -4 }, { 11814, 10, -4 }, { -4708, 10, -4 }, { 13972, 10, -4 }, { 1254, 10, -3 }, { -3983, 10, -4 }, { 1054, 10, -4 }, { 5408, 10, -4 }, { 1333, 10, -3 }, { -4398, 10, -4 }, { 1138, 10, -4 }, { -15178, 10, -4 }, { -18172, 10, -4 }, { 18014, 10, -4 }, { -11449, 10, -4 }, { 23391, 10, -4 }, { 19277, 10, -4 }, { -10193, 10, -4 }, { 3453, 10, -4 }, { 15527, 10, -4 }, { 22279, 10, -4 }, { -943, 10, -3 } }, z { { -4706, 10, -4 }, { 2944, 10, -4 }, { 11139, 10, -4 }, { 4007, 10, -4 }, { -774, 10, -4 }, { -1888, 10, -4 }, { 3949, 10, -4 }, { 2467, 10, -4 }, { -4009, 10, -4 }, { 6392, 10, -4 }, { -1123, 10, -3 }, { -2946, 10, -4 }, { 5332, 10, -4 }, { -1229, 10, -3 }, { 1741, 10, -4 }, { -514, 10, -3 }, { -178, 10, -3 }, { 3859, 10, -4 }, { 2932, 10, -4 }, { 14068, 10, -4 }, { 4248, 10, -4 }, { 1376, 10, -3 }, { -1782, 10, -3 }, { -564, 10, -3 }, { 11862, 10, -4 }, { -19602, 10, -4 }, { -15487, 10, -4 }, { -2611, 10, -4 }, { -3514, 10, -4 }, { 8764, 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 "0436CB0E00000001" }, { 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 { 38959, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2543, 10, -2 } }, { 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 18262509403808782592", "10354089 29 18342175570622693756", "10366900 7 14706924047028485900", "106641 1 17489305339228666147", "11287383 113 17894631473832733133", "12107183 9 17621604908309861409", "12236239 1 18272650134488706760", "12596602 18 17131831027452040315", "12916748 109 17989211434442960212", "13073987 5 18270962336874201648", "13288520 33 17313104168507930405", "13533116 47 13470419824551235988", "13675066 3 18342450426843928173", "13760787 5 18201994448183862605", "1420 363 18410014333965099738", "14341114 176 18341898463116371110", "15048467 5 14117517662141382712", "17492 89 18198625419464572630", "17834072 33 18260269676256349620", "17834076 25 14477242669234229541", "17844677 252 17748830709105181861", "19489759 90 15574710283683231653", "200 152 18409163307617629241", "20279233 1 16732988596161105576", "20645477 56 12463570673583760817", "20645477 70 18335137540806392910", "21267235 1 18342181051069580772", "23402539 116 17131824374394743933", "23557571 272 16805598153441528149", "23559900 14 18040995176599976017", "26918003 58 18333732433633533833", "3545911 37 18342173371551952494", "465052 167 18271533078315139711", "5104073 3 18199182893550404968", "59682541 35 18340766056333841746", "7495541 125 17240768414817907732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36613, 10, -2 }, { 1371, 10, -2 }, { 139, 10, -2 }, { 92, 10, -2 }, { 239, 10, -2 }, { 16, 10, -2 }, { -9, 10, -2 }, { 213, 10, -2 }, { 255, 10, -2 }, { -68, 10, -2 }, { 5, 10, -2 }, { 61, 10, -2 }, { 1, 10, -1 }, { 18, 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 { 787914, 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 { 2011, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 6, 12, 3, 11, 4, 9, 7, 2, 5, 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 { "27", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.07", "16 0.2", "17 -0.15", "18 0.66", "19 0.42", "2 -0.65", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 -0.49", "5 -0.03", "6 0.03", "7 0.62", "8 -0.29", "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 { 32, 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 { "5", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "6 5 7 8 12 15 17 rings", "6 6 9 10 11 13 14 rings" } } }, count { heavy-atom 19, 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 } } }