20866892 -OEChem-05102418043D 47 49 0 0 0 0 0 0 0999 V2000 0.8843 -2.5488 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 1.2144 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 0.5035 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -1.8253 0.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -0.3160 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 2.8171 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 2.9346 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0041 1.6411 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 1.6320 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 0.3414 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -0.6510 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -0.5108 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -1.6490 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -2.9097 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -2.8752 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 -1.5578 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 0.0729 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 1.3681 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -0.8390 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 0.8396 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 1.7516 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -0.4557 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1652 0.1977 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4237 0.8244 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 2.6780 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 3.7437 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 3.7504 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 3.1933 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0596 1.5324 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4512 1.8447 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 1.7532 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 1.4437 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 0.0413 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 -0.4431 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 0.4554 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -3.8410 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -3.7866 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 0.4138 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 2.0890 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 -1.8553 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 2.7620 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -1.1863 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3831 -0.2685 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 -0.5692 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 0.0731 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2186 1.3070 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7999 1.6026 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 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 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 20866892 > 0.8 > 1 38 26 18 17 11 50 21 40 46 48 34 54 55 6 31 42 24 44 22 12 13 5 19 20 45 3 51 41 4 37 28 43 8 33 56 36 2 53 7 9 29 35 30 47 52 25 49 14 10 16 32 15 27 23 39 > 28 1 -0.57 10 0.37 11 0.41 12 -0.15 13 0.09 14 0.16 15 -0.15 16 0.54 17 0.12 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.28 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.55 9 0.37 > 7.2 > 7 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 11 cation 6 17 18 19 20 21 22 rings 6 3 6 7 8 9 10 rings 6 4 11 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013E674C00000001 > 82.0535 > 35.522 > 100830 39 18409167722786065209 10411042 1 17905610257347808059 10666366 153 18130797729539172022 10670039 82 18410567388472522937 10835480 77 18272088314728947328 11273773 42 18059574625967090537 11315181 36 17895474850970381350 12107183 9 18189888713350838450 13073987 5 18334296483078153186 13402501 40 18412543197882670109 13540713 4 18267043694961791527 14251764 75 17839190610923367777 14257110 125 18408603648068092505 14931854 50 18058726897668914165 14950920 106 14418431991873537317 15183329 4 18411703167136020544 15461852 350 17703505601397080628 155225 5 18268432338865362608 15778101 99 18408324393146264787 17093844 174 18410291458461706274 17844677 252 18264215888261028632 18608769 82 18411705422331727627 19611394 137 17897179116190665723 20281389 69 18408041836070034176 21033648 144 18261385603876891871 21033648 29 18201428242507944560 21150785 3 13902187102145981384 21279426 13 18270974453330716014 21315763 129 18268149928075235302 21421861 104 17750221531669917362 21756936 100 18412258441772095327 21859007 373 18272078414739925920 23522609 53 17532109309871189140 23559900 14 18272649082169024176 2838139 119 18341889714347006653 4073 2 18186806924324269258 4144715 1 18117005579617235482 4214541 1 18338238270712187498 5104073 3 18041000613538300811 5372103 7 17532632557363392933 5969126 39 18198056083723308391 59755656 215 18341335505316547564 59755656 520 18261105275192381039 6299153 45 18262234418279281562 6327066 14 18335135337809930349 6328613 192 18334299803430640908 636775 72 18341327868696728184 7288768 16 18041283180259201803 7808743 9 18408321077763821897 9981440 41 18335424565150122923 > 467.23 19.1 3.25 0.78 24.89 0.68 0.02 -13.79 0.89 -5.37 -0.33 -0.37 -0.1 0.83 > 989.835 > 259.5 > 2 5 10 $$$$