PC-Compounds ::= { { id { id cid 59330533 }, 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 }, element { s, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 15, 15 }, aid2 { 12, 29, 14, 15, 16, 32, 16, 6, 7, 8, 9, 10, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 12, 26, 13, 27, 14, 14, 28, 16, 30, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8937, 10, -4 }, { -20682, 10, -4 }, { -50214, 10, -4 }, { -46236, 10, -4 }, { 35427, 10, -4 }, { 20265, 10, -4 }, { 41543, 10, -4 }, { 42668, 10, -4 }, { 38481, 10, -4 }, { 13341, 10, -4 }, { 13437, 10, -4 }, { -414, 10, -4 }, { -319, 10, -4 }, { -7243, 10, -4 }, { -28689, 10, -4 }, { -42428, 10, -4 }, { 52346, 10, -4 }, { 40197, 10, -4 }, { 37222, 10, -4 }, { 53539, 10, -4 }, { 39741, 10, -4 }, { 40461, 10, -4 }, { 49211, 10, -4 }, { 33234, 10, -4 }, { 35467, 10, -4 }, { 18387, 10, -4 }, { 18586, 10, -4 }, { -5471, 10, -4 }, { 224, 10, -4 }, { -29601, 10, -4 }, { -24301, 10, -4 }, { -59256, 10, -4 } }, y { { -26887, 10, -4 }, { 151, 10, -4 }, { 11085, 10, -4 }, { -7805, 10, -4 }, { 1681, 10, -4 }, { 116, 10, -3 }, { -11887, 10, -4 }, { 618, 10, -3 }, { 11729, 10, -4 }, { -10848, 10, -4 }, { 12708, 10, -4 }, { -11311, 10, -4 }, { 12245, 10, -4 }, { 235, 10, -4 }, { 8727, 10, -4 }, { 2838, 10, -4 }, { -10954, 10, -4 }, { -19526, 10, -4 }, { -15606, 10, -4 }, { 6296, 10, -4 }, { 16273, 10, -4 }, { -589, 10, -4 }, { 12031, 10, -4 }, { 8989, 10, -4 }, { 21938, 10, -4 }, { -19991, 10, -4 }, { 22181, 10, -4 }, { 21309, 10, -4 }, { -32822, 10, -4 }, { 18439, 10, -4 }, { 9888, 10, -4 }, { 7478, 10, -4 } }, z { { -965, 10, -4 }, { 7244, 10, -4 }, { -9917, 10, -4 }, { 217, 10, -3 }, { -2129, 10, -4 }, { 379, 10, -4 }, { -63, 10, -2 }, { 10745, 10, -4 }, { -13447, 10, -4 }, { -1166, 10, -4 }, { 42, 10, -2 }, { 111, 10, -3 }, { 6473, 10, -4 }, { 493, 10, -3 }, { -856, 10, -4 }, { -247, 10, -3 }, { -7964, 10, -4 }, { 1447, 10, -4 }, { -15664, 10, -4 }, { 9332, 10, -4 }, { 13841, 10, -4 }, { 19084, 10, -4 }, { -15677, 10, -4 }, { -22677, 10, -4 }, { -10858, 10, -4 }, { -4102, 10, -4 }, { 5494, 10, -4 }, { 9536, 10, -4 }, { -8761, 10, -4 }, { 4116, 10, -4 }, { -10839, 10, -4 }, { -11128, 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 "03894FE500000001" }, { 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 { 510701, 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 { 30509, 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 { "11401426 45 18343576347930162752", "11471102 20 18413671301202122376", "12119455 92 18040426681574522871", "12670546 56 15936680523558485524", "12715332 25 17917993914517800703", "13380535 76 18342741818721160422", "13583140 156 17240775024472058704", "13690532 89 18342741793024787506", "13760787 5 18340503191672080656", "14115302 16 18409454708595908044", "14911166 2 18343025497200314020", "14993402 34 18412831282618318288", "15048467 5 14345804842048159958", "15375358 24 18060136574422108498", "16945 1 18271821133028663184", "18186145 218 18340494360997598461", "187816 3 18131634478001794457", "19026448 5 16298389097315300402", "19784866 170 8286212668681392323", "19784866 240 13757815680584844812", "200 152 17632576041965078193", "20279233 1 18060424642458474698", "20645477 56 18337668719510109256", "20645477 70 18202008694521987014", "20871999 31 18265338489374798118", "22713019 99 17988649562383912102", "231179 274 17749384836947408629", "23402539 116 18341602724663819477", "23402655 69 18342453708499720165", "23559900 14 18201442510800706032", "265663 24 17385720305161259795", "2748010 2 17913211141962974952", "3060560 45 18341605997397218127", "3071541 37 18335985259549153547", "3286 77 17489307422182056352", "34934 24 18341044211986569314", "366044 4 18410571790544800691", "3759504 43 17894918467842835234", "4047638 21 16805326595750148684", "4072396 5 18263627507647986146", "4990 188 17846221033444705988", "58051976 378 18341047437227401349", "633830 44 17531247266056585347", "69090 78 18202280320663797494", "81539 233 18187923933110784035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31551, 10, -2 }, { 934, 10, -2 }, { 188, 10, -2 }, { 96, 10, -2 }, { 545, 10, -2 }, { 124, 10, -2 }, { -11, 10, -2 }, { -217, 10, -2 }, { -206, 10, -2 }, { 23, 10, -2 }, { -11, 10, -2 }, { -54, 10, -2 }, { -25, 10, -2 }, { 39, 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 { 636435, 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 { 1886, 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, 29, 4, 28, 7, 25, 19, 15, 21, 22, 3, 11, 8, 10, 23, 14, 2, 12, 16, 27, 24, 26, 6, 9, 17, 13, 5, 18, 20 } } } } }, 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 { "18", "1 -0.28", "10 -0.15", "11 -0.15", "12 0.1", "13 -0.15", "14 0.08", "15 0.34", "16 0.66", "2 -0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.18", "3 -0.65", "32 0.5", "4 -0.57", "5 0.14", "6 -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 { 4, 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", "1 3 acceptor", "1 4 acceptor", "3 3 4 16 anion", "4 5 7 8 9 hydrophobe", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 3 } } }