70354469 -OEChem-05112402543D 46 49 0 0 0 0 0 0 0999 V2000 8.4522 -0.3284 0.5229 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 -0.8872 -0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 0.8537 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.0339 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -1.0657 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.0007 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -0.5262 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 -2.5315 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -3.2762 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 1.1697 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 -2.8441 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -0.1220 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9265 -1.3352 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 0.1172 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 2.5477 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 1.8396 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 3.4907 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 3.1359 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 0.2072 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 0.0639 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 1.1714 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 -1.1760 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 1.0391 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -1.3083 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1657 -0.2007 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 -2.8789 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -2.7637 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 -4.3567 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 -3.0718 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 -3.1309 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 -3.3480 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 0.5970 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -1.1114 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 1.1264 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -0.5907 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 2.8310 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 1.5337 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 4.5444 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 3.9267 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 -0.9770 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 1.2162 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.4877 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 2.1425 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 -2.0468 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0870 1.9010 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 -2.2736 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END > 70354469 > 0.8 > 1 33 9 63 11 46 20 62 57 15 29 43 51 50 59 16 31 24 60 10 54 18 35 5 23 2 49 6 58 41 37 12 3 39 22 52 4 30 7 34 8 17 48 42 65 26 25 61 55 13 19 28 44 38 45 53 36 32 47 21 40 14 27 56 64 > 33 1 -0.19 10 -0.2 11 0.06 12 0.18 13 0.59 14 0.27 15 -0.11 16 -0.18 17 -0.15 18 -0.15 19 0.41 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 0.33 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.18 6 -0.18 7 -0.24 8 0.18 > 5.6 > 8 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 3 5 6 7 10 rings 6 20 21 22 23 24 25 rings 6 3 10 15 16 17 18 rings 6 5 7 8 9 11 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0431862500000001 > 42.7829 > 40.778 > 100830 39 18410292497939003452 10319926 262 18341316843678437120 10411042 1 18122063367723816739 10595046 47 18335423495765847972 10835480 77 18272930484558636208 11315181 36 17968098650652111308 12107183 9 17830166914429502938 12616971 3 16950575376182759708 12788726 201 18335133198874006235 14347332 77 18338801220459711637 14508225 48 18339071722707877221 14790565 3 17693385438962647441 14844126 61 18337114557265822571 15131766 46 14999707587019665965 15183329 4 17458340845506734938 15419008 42 17984983687859251134 15876981 60 18335144215106580429 16087824 20 18410293572609508521 16992828 155 17386847192938085805 17844677 252 18410300233222582740 18927931 339 18410020956947387367 19489759 90 18408324384709278600 19958102 18 18261952947112748335 21236236 1 18412265021377078005 21315763 129 18411138056867192988 21623969 137 17275111635042530510 23081809 10 17821736035740806636 23559900 14 18267578181907680625 23572383 38 18129952178531114278 25147074 1 17823124662401354810 255183 313 18197521566442493129 335352 9 18411131464603713655 4073 2 18259992587385740818 4214541 1 18409732842009122876 5283173 99 18411982438541664656 531348 171 18410857616297190338 559249 180 18335701615671863782 5969126 39 18272081747444195439 6327066 14 18044369423446983861 99344 41 18337104559125692178 9981440 41 18334585611654962979 > 491.38 19.41 3.47 0.81 41.55 0.73 0 -3.12 -1.2 -7.63 0.19 0.06 -0.09 0.31 > 1071.61 > 269.2 > 2 5 10 $$$$