PC-Compounds ::= { { id { id cid 91649 }, 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 }, element { f, f, f, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19 }, aid2 { 20, 20, 20, 10, 31, 11, 9, 9, 11, 12, 27, 17, 11, 13, 14, 16, 18, 21, 22, 23, 24, 25, 26, 16, 17, 20, 28, 19, 19, 29, 30 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -35716, 10, -4 }, { -22754, 10, -4 }, { -35854, 10, -4 }, { 55235, 10, -4 }, { 31628, 10, -4 }, { -35874, 10, -4 }, { -42676, 10, -4 }, { 20012, 10, -4 }, { -33515, 10, -4 }, { 44431, 10, -4 }, { 31366, 10, -4 }, { 6476, 10, -4 }, { 45485, 10, -4 }, { 45975, 10, -4 }, { -16875, 10, -4 }, { -3543, 10, -4 }, { -19994, 10, -4 }, { 3556, 10, -4 }, { -9777, 10, -4 }, { -27586, 10, -4 }, { 38014, 10, -4 }, { 55406, 10, -4 }, { 44141, 10, -4 }, { 5584, 10, -3 }, { 38369, 10, -4 }, { 45166, 10, -4 }, { 21355, 10, -4 }, { -987, 10, -4 }, { 10852, 10, -4 }, { -11807, 10, -4 }, { 6357, 10, -3 } }, y { { 14131, 10, -4 }, { 27754, 10, -4 }, { 14276, 10, -4 }, { -5955, 10, -4 }, { -17064, 10, -4 }, { -25752, 10, -4 }, { -488, 10, -3 }, { 3259, 10, -4 }, { -13439, 10, -4 }, { 3362, 10, -4 }, { -4773, 10, -4 }, { -894, 10, -4 }, { 12378, 10, -4 }, { 11373, 10, -4 }, { 4564, 10, -4 }, { 8663, 10, -4 }, { -9033, 10, -4 }, { -14431, 10, -4 }, { -1853, 10, -3 }, { 14991, 10, -4 }, { 20375, 10, -4 }, { 16991, 10, -4 }, { 6533, 10, -4 }, { 16118, 10, -4 }, { 19186, 10, -4 }, { 4805, 10, -4 }, { 13338, 10, -4 }, { 19226, 10, -4 }, { -22387, 10, -4 }, { -29211, 10, -4 }, { -951, 10, -4 } }, z { { 10887, 10, -4 }, { -34, 10, -4 }, { -10858, 10, -4 }, { 446, 10, -4 }, { 12, 10, -4 }, { 19, 10, -4 }, { -11, 10, -4 }, { 18, 10, -4 }, { 0, 10, 0 }, { 46, 10, -4 }, { 27, 10, -4 }, { 2, 10, -4 }, { 12339, 10, -4 }, { -12867, 10, -4 }, { -15, 10, -4 }, { -13, 10, -4 }, { -3, 10, -4 }, { 18, 10, -4 }, { 14, 10, -4 }, { -27, 10, -4 }, { 12321, 10, -4 }, { 12989, 10, -4 }, { 21516, 10, -4 }, { -13409, 10, -4 }, { -13832, 10, -4 }, { -21609, 10, -4 }, { -39, 10, -4 }, { -21, 10, -4 }, { 37, 10, -4 }, { 27, 10, -4 }, { 681, 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 "0001660100000001" }, { 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 { 639445, 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 { 45764, 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 { "10014705 185 18113896039936957869", "10319926 262 18341313541107172874", "10498660 4 18409726244786537812", "10608611 8 18342453747054082104", "10616163 171 18411420613658931526", "10646746 165 18341892983344457448", "11132069 177 18333448716299000156", "11405975 8 18338798906052919346", "11595378 159 17968078820878218584", "12107183 9 17757826728670431506", "12173636 292 18339637850050737788", "12236239 1 17676487267428291270", "12390115 104 18058184829804132513", "12403259 415 18131350843368710000", "12596602 18 16950287350995878624", "13167823 11 18334010580148175402", "14289901 80 18333454235700987376", "14790565 3 18053389799403016833", "15042514 8 18193841667906026171", "15196674 1 18410573990100591626", "15239154 128 18410857659652876144", "15536298 74 18411982421419850006", "17349148 13 17822009852163288750", "18186145 218 18060143115731322352", "200 152 16774077354317913386", "20510252 161 18343021094631950211", "20645477 56 18410295765849900965", "20645477 70 16773528702811755086", "21267235 1 18408895052872249322", "2297311 6 18270132312763678398", "23175994 123 16917074381675168184", "23366157 5 18042973060490259882", "23402539 116 18342169016513546199", "23557571 272 18271821137096718796", "23559900 14 18199186196834494166", "3268164 11 18342450478188305383", "350125 39 18410580621477680529", "3545911 37 18410857633703418980", "4214541 1 18410855443343918504", "474 4 17096094731044380188", "4990 188 18059866047670541454", "5104073 3 18411416203075263226", "559249 180 18335978667565794482", "573450 72 18260536823591367706", "633830 44 16200164187604313026", "77779 3 18411139130392472814", "9709674 26 18411144636483056790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35633, 10, -2 }, { 1036, 10, -2 }, { 224, 10, -2 }, { 84, 10, -2 }, { 839, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { 118, 10, -2 }, { -3, 10, -2 }, { -217, 10, -2 }, { 1, 10, -2 }, { 55, 10, -2 }, { 33, 10, -2 }, { 1, 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 { 755168, 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 { 1997, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, 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 { "23", "1 -0.34", "10 0.34", "11 0.57", "12 0.12", "15 -0.14", "16 -0.15", "17 0.13", "18 -0.15", "19 -0.15", "2 -0.34", "20 1.16", "27 0.37", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.4", "4 -0.68", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.55", "9 0.91" } }, { 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 { "9", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 donor", "3 10 13 14 hydrophobe", "6 12 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 2 } } }