4977597 -OEChem-06191313373D 55 58 0 0 0 0 0 0 0999 V2000 -0.3181 -0.1955 -0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 -3.5491 -0.1097 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4751 -2.1930 1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 2.0619 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 -0.0791 -0.5346 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6148 2.5252 0.2626 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 0.6713 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 0.8691 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 1.5977 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 1.7900 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -1.0638 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4028 3.4348 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 -1.8730 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -1.3936 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 4.2820 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -3.0863 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -2.1251 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 -3.8184 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -3.3406 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -1.5967 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 -0.3034 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 0.2763 -0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 0.3152 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 1.2205 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -0.0010 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 1.8069 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 0.5854 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 1.4894 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 1.6927 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 -0.6236 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -0.0705 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 1.2248 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 1.4389 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 0.2963 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 2.1340 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 1.0035 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 1.2049 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 2.4976 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 -0.4993 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -1.6985 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9793 2.8958 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 4.1161 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 3.7171 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7344 5.1044 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8174 4.7281 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 -4.7680 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -3.9252 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 1.2139 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 1.4778 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -0.7047 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0806 2.5103 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 0.2941 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6516 1.9962 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2349 0.6260 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9163 2.2417 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 3 20 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > 4977597 > 0.8 > 1 10 21 16 4 26 18 27 28 20 29 17 7 22 30 19 11 13 31 23 15 8 5 3 9 12 24 14 25 6 2 > 36 1 -0.16 10 0.27 11 0.65 12 0.27 13 -0.14 14 0.08 16 -0.17 17 0.09 18 -0.15 19 -0.15 2 -0.83 20 0.47 21 -0.01 22 -0.07 23 0.03 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.57 30 0.45 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.96 50 0.15 51 0.15 52 0.15 6 -0.81 7 0.5 8 0.5 9 0.27 > 6.2 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 6 1 14 17 20 21 22 rings 6 13 14 16 17 18 19 rings 6 23 24 25 26 27 28 rings 6 5 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004BF3BD00000001 > 98.9961 > 50.777 > 10050765 1 18410856542608646306 10411042 1 17689154934715137911 10937287 8 18339078186322440643 11135609 187 18262507101890993093 11135609 201 18271816675295975441 1200032 147 18261116214389772952 12107183 9 18262222328047018602 12390115 104 18335422395510883006 13140716 1 18187917335862124395 13540713 5 18263907904467501859 13782708 43 8142096347246399764 14068700 675 17901381513714292951 14251764 75 18339082567183970233 14739800 52 18127948941169729752 14790565 3 18265051340730231253 14849402 71 17977665303931760723 14931854 50 18130494276381870613 15198563 99 17771609416505413879 15238133 3 18129084668035552962 15439362 3 18267871566543950958 15475509 8 17839464380248720566 15513586 35 17026019607251635821 16120349 189 18262794069630014373 16126227 98 18411144645056933305 17844677 252 18193842780765928524 18603816 31 13046219550648681777 18608769 82 18339927134000958275 19304152 47 18261682472180622729 20739085 24 17896887547144101078 21133410 62 18270975531605131905 21236236 1 18263360455388057702 21279426 13 18341901792612830926 21424621 283 18411420587730579812 21756936 100 18413389851963671119 21796203 349 17541677010072845330 23522609 53 17677344926202955740 23559900 14 18336263557383961774 23569914 152 17270339578594918596 23569914 2 17199908367991701192 23845131 108 18262242102203010683 283562 15 18263075686367272467 2838139 119 18131624608446906236 354706 132 18410858767443650716 38570 142 18340496551478463879 397830 11 11025794349747407670 4073 2 18337393846599642174 4144715 1 18120099631366102576 437795 171 17685774619101499781 44802255 64 17203047508290676780 4516262 110 18337103459281339509 474 4 18122341282040322043 5104073 3 18040426707692922138 5283173 99 18270682081990047432 531348 171 17988644129588244038 57527295 17 18130777989041752390 57634706 229 18340785770640171897 59755656 520 18334855013588678950 633830 44 18198336265524024719 636775 72 18269268144698068744 7288768 16 18186523185635965155 7808743 9 18410290319783812665 9896288 288 18261961859059507563 > 563.37 16.62 4.86 1.19 16.28 1.25 0.03 -23.1 1.65 -7.72 -1.74 -0.07 -0.03 -1.24 > 1219.417 > 308.5 > 2 5 10 $$$$