3705251 -OEChem-04232407403D 49 52 0 0 0 0 0 0 0999 V2000 -1.8368 4.4236 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -2.6581 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 2.3156 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -0.8089 0.7728 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 1.8871 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 -0.7215 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -1.1808 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -1.5156 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 -2.6923 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -3.0266 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 -3.4607 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.4191 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 0.8355 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 2.5146 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 2.3461 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 -1.5126 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 1.1740 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -1.1912 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 4.0298 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 3.8688 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.1054 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -2.1995 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 0.3987 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 -1.9050 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -0.6074 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 0.3197 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -0.8970 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -0.6672 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -1.2398 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 -1.2575 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 -2.9746 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 -2.9824 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 -3.3430 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 -3.5417 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 -3.2966 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 -4.5357 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -1.6147 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 2.1916 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 2.2193 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.9388 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 2.0124 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 4.4051 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 4.5082 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 4.2301 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 4.2379 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -3.2198 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 1.4032 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 -2.6881 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 -0.3784 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 3705251 > 0.8 > 1 2 4 5 8 7 3 6 > 25 1 -0.56 12 0.11 13 0.11 14 0.37 15 0.37 16 0.47 17 0.47 18 0.09 19 0.28 2 -0.57 20 0.28 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 37 0.4 4 -0.87 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 0.37 > 5.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 6 1 5 14 15 19 20 rings 6 12 13 16 17 18 21 rings 6 18 21 22 23 24 25 rings 6 6 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003889A300000001 > 72.8977 > 50.77 > 10411042 1 18337674221242318442 104564 63 18339079293832892767 11045515 52 18334856177366540983 11578080 2 17846197982360815697 12160290 23 18050820283408629193 12422481 6 17980511999744080721 12553582 1 18340198695581434254 12643181 29 17693100661520531502 12788726 201 18336260158973002650 13004483 165 18411415116121391563 13140716 1 18411136956832923379 13533116 47 17619630620110583583 13540713 5 18114466640018417402 138480 1 15600327426862035637 13911987 19 17539147442408593396 14178342 30 18265602205220512992 14251757 5 18337944593896757175 14790565 3 17906172845690273333 14955137 171 18194421080706125899 16087824 20 18337675201449747825 17138139 8 17550337962476371437 17349148 13 17967525796979236010 1813 80 18199483231849795775 18785283 64 17397264309822689627 20028762 73 17260166819267284607 20739085 24 18194987320356257923 20775438 99 17117423139246881423 21041028 32 18339088180563515395 221490 88 17974855282512274763 22149856 69 16821655744195144859 2255824 54 17618501425345600447 23402539 116 18410290346034053878 23419403 2 13930510546972626131 23558518 356 18261117322976287154 23559900 14 17979063110034373163 23566358 27 17690002658174547215 23598288 3 18194954158866630158 238 59 16382516816402367189 25147074 1 18115032896996306402 283562 15 18407476661313030266 3091708 16 9206180640158115993 350125 39 18337679624685580368 352729 6 17693090764843846242 4409770 3 18337946771651014837 458136 41 17183633628979036659 46194498 28 17389931589689518199 463206 1 18120939661780501246 6287921 2 17252862166682218407 6443956 14 18194118749177866845 6669772 16 17333369000351737238 7097593 13 18054231209276039247 7164475 11 18409450280574348694 81228 2 18334013895509500224 84936 182 17190669399590149705 > 486.92 7.35 5.52 1.12 5.25 5.55 -0.12 -7.34 -0.35 -4.86 -0.3 -0.69 0.26 -0.83 > 1053.116 > 263.2 > 2 5 10 $$$$