6615710 -OEChem-05042402193D 50 53 0 0 0 0 0 0 0999 V2000 8.8206 1.0240 1.2298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -0.7765 -0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 -0.6427 -1.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 1.1304 -2.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9715 1.1453 0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5881 2.8954 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 2.9756 0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -0.5056 0.4937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -0.6924 1.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -1.0755 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -1.0264 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -0.7198 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -0.1420 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -1.3738 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -1.7299 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -1.4434 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3913 -0.6210 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -2.9737 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 0.6151 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -1.3183 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -2.7974 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -0.5284 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 0.9813 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 -1.2018 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 0.7677 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -0.1623 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 0.5926 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6487 0.9822 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 -0.4024 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 1.5673 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 1.7719 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8223 1.8161 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1973 1.8684 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 -1.3639 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -3.9041 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 0.9754 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -1.1679 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -2.3597 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -0.6323 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -3.5731 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -1.1225 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7230 -2.2772 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 1.2615 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0503 -0.4745 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6772 -0.8856 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 2.6445 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 1.6682 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0197 1.2138 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2004 2.7543 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3356 2.1488 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 12 2 0 0 0 0 4 31 1 0 0 0 0 4 47 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 31 2 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 3 0 0 0 11 20 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 30 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 6615710 > 0.8 > 7 14 13 11 9 18 1 16 4 15 17 6 12 19 3 8 10 5 2 > 44 1 -0.18 10 0.03 11 0.37 12 0.62 13 0.12 14 -0.11 15 0.09 16 0.09 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 0.06 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.63 33 0.28 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.43 6 -0.57 7 -0.57 8 -0.11 9 -0.51 > 6.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 4 6 31 anion 5 2 15 16 18 21 rings 5 8 9 10 11 12 rings 6 13 19 22 23 26 27 rings 6 17 24 25 28 29 30 rings > 33 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0064F29E00000007 > 118.8878 > 55.884 > 10 15 18261112963679375033 10816530 90 18343866641155811632 10930396 42 17312822659657265445 10939801 23 18260268551007138525 11386260 185 15338831006589341272 11409948 41 13686308941793578020 11607047 141 18117275848402649530 11607047 74 8141497134947947258 11963148 33 10737278056637241160 12133447 93 17988653934846041037 12522641 68 17989485221819355871 12539745 222 13623523525265228511 12539765 74 18408328787346890342 13248334 5 17981891844125883767 13383668 254 16660636406543877759 13530399 1 18262801886913935860 13673619 4 12035450532415649631 14026016 60 13829860067176676228 14040221 8 18270133301560809174 14849402 71 17604435227073669924 14904525 67 17986384710497560648 14931854 50 16487257638773706907 15183329 4 14261351345276028959 15188451 53 9511465515540882102 15198563 99 16199883794870230888 15461852 350 17917988417513277423 15510800 12 12179849355989396097 1577012 14 18333729138982427574 15840311 113 18261956249968900790 16989713 51 17345182506380641015 16990366 60 8141790678248905669 19302320 297 18186808001517399181 19303781 99 11242556448661476489 20105231 36 11095870589937127245 2026 5 9871481897611070269 20771845 65 11963685395944952887 21095123 293 18335140894822761101 22149856 69 15068619345020172934 22224240 67 16515399681567515075 22864921 47 8141812638296091848 23522609 53 17895766222089520646 23569914 152 15334649340446771708 23576562 1 16127794392710409977 24771293 8 18342175528449039733 25242607 90 11963684339429761885 2747138 104 14490186099005803054 306946 40 16558455471143873194 3178227 256 15357698578471375034 3411729 13 18411696548059719654 3663271 9 17821725074262029178 3711267 37 18342464763345315616 397830 11 12757154623522779214 474113 269 16200160829752447190 54039377 194 10879985896600685821 5470011 282 12966835867068160113 5718773 13 8718827583113957205 5719381 82 8718824297944348445 57359948 33 17917996101584640556 5758199 1 17675926507908366587 5776283 40 18060135440836145057 58083652 198 16878768517992976430 5911458 16 18260832609262386980 59682541 35 13767926836568173284 6081469 158 11600005436492922529 636775 72 18272087180879083281 6673363 416 17561077013579370929 9689198 14 18335146400875226350 9953998 17 16515405179795190219 > 635.82 30.72 2.62 1.6 16.53 0.15 -0.01 29.58 -3.31 3.49 0.53 -3.84 -0.03 -2.31 > 1399.156 > 345 > 2 5 10 $$$$