41042569 -OEChem-05102419363D 49 52 0 1 0 0 0 0 0999 V2000 1.5605 -2.2988 -0.2870 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 -2.1157 1.2743 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 3.9607 -0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 2.1353 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -3.0259 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 -3.6378 0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -2.0417 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 1.5172 0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -1.2015 0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 1.5537 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 2.5624 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 2.9475 -1.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3468 3.9264 0.6699 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6911 0.5124 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 3.2238 -2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 5.0391 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -0.7938 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 0.9525 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1598 -0.0647 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -1.8471 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -1.4137 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 0.3344 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 -2.3636 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 -0.6141 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -1.9607 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 -1.7794 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 -1.1491 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3868 -0.9399 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 -1.4180 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 0.8021 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 1.3366 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0734 2.3914 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 2.5254 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 3.0087 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 4.1398 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 3.1273 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6326 2.5305 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 4.2471 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 4.9027 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 5.0764 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 6.0095 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -0.4374 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 1.3779 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 -3.4192 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 -0.3019 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 -2.6972 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -0.8500 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -0.4624 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -1.3906 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 41042569 > 0.8 > 1 29 39 44 23 36 33 10 28 40 6 8 41 16 43 11 34 24 42 15 37 32 7 3 26 38 22 14 20 17 30 18 9 27 13 5 35 31 2 21 12 19 4 25 > 35 1 1.5 10 0.37 11 0.37 12 0.28 13 0.28 14 0.11 17 0.21 18 0.47 19 0.09 2 -0.08 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.11 3 -0.56 4 -0.57 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 5.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 26 27 28 29 rings 6 14 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 3 8 10 11 12 13 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0272428900000001 > 82.0672 > 55.866 > 10165383 225 16538514392812167452 10670039 82 18192164707327166710 10930396 42 18192963068674520634 1100329 8 18340211765731379721 11045515 52 18260830336939389669 11049842 53 17467354860469049116 11115154 58 17485047892994630021 11963148 33 17472134459101117051 12156800 1 15866283166609331508 12160290 23 17613463063403252052 12166972 35 17822015289792709862 12553582 1 18267045897804455170 12788726 201 18265335006340885714 13140716 1 18412263913576202800 13383668 262 16155957390227422939 13540713 4 18044367465205257323 138480 1 18411980295083776617 140371 6 18341342084478431475 14081887 123 18196648489331517002 14790565 3 17332528969442323545 14955137 171 18342453772370296234 15230672 131 17545598311937801920 15439362 3 18118119397338359053 15927050 60 17765152065913447134 167882 2 18191590971808485796 17980427 23 17988652882488343635 17980427 26 17770207577370896325 18336668 15 18186804673185971044 18681886 176 18342736364418890034 20642791 13 18128539262796909249 20642791 178 18334590031265487285 20642791 239 17824286953792650588 20715895 44 17247226705343067068 21033648 29 17489008388836351291 21049683 271 18261399991563717469 22113638 7 18411696616794553366 23366157 5 17970061356117155259 23557571 272 18198066880632384214 23559900 14 18339632451904503115 24771293 8 18201992261813212170 24771750 20 18190470552648925245 283562 15 18193556666797400514 3298306 158 17907305695096280924 345986 75 17387670744764410770 350125 39 18335423448600549901 4280585 95 18334284366595271459 463206 1 18340771553908129263 469060 322 18265057933953488960 532947 4 18196935693736610760 57527585 103 17462043952791727994 6004065 56 18270667779168703007 6443956 14 18412263964773061640 6669772 16 17767965702978510540 9981440 41 17402601343553445073 > 565.2 9.4 5.74 1.33 0.8 7.23 0.28 -9.24 0.7 -1.98 -1.16 -0.89 1.09 -0.32 > 1205.083 > 314.6 > 2 5 10 $$$$