9803433 -OEChem-03282413073D 50 52 0 0 0 0 0 0 0999 V2000 -5.2188 -3.0204 0.2458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -1.8844 -0.2574 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 0.4755 -2.4303 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 0.3360 2.0292 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -2.5759 0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -2.1231 -1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9309 3.6134 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 2.1913 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -0.1115 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 2.4712 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 0.6209 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4236 0.1849 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 2.1285 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 1.6849 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 0.1610 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 2.2574 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -2.2048 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 3.1295 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 0.4423 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.1255 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -2.1212 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -2.5348 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 0.3720 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 0.6888 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 2.9095 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 0.6536 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -2.3744 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -2.7880 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -2.7078 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 3.5384 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.2774 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 0.4125 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -0.3297 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.1723 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 2.5521 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 2.6091 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 2.0952 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.8354 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 2.4935 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 1.2062 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 2.8932 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 4.1883 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -0.1035 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -1.8662 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -2.6064 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 0.9073 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3486 0.8448 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -2.3084 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 -3.0471 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8956 3.4693 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 4 23 1 0 0 0 0 7 25 1 0 0 0 0 7 50 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 9803433 > 0.8 > 1 14 30 21 32 59 10 49 68 61 25 41 50 70 36 31 64 56 12 5 19 58 53 6 7 65 44 3 29 42 13 71 28 63 34 45 16 27 52 2 67 17 18 8 46 69 38 35 62 24 43 39 40 66 60 20 33 37 48 26 22 23 47 57 4 9 55 51 15 54 11 > 31 1 -0.18 15 -0.14 17 -0.01 18 0.06 19 0.19 2 1.2 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.19 4 -0.19 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.5 6 -0.65 7 -0.65 8 -0.57 9 0.25 > 7.2 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 25 anion 6 15 19 20 23 24 26 rings 6 17 21 22 27 28 29 rings 6 9 10 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009596A900000001 > 67.7397 > 40.673 > 104564 63 18411704321802007399 10675989 125 17326065442856704981 1100329 8 18049717412869021227 11421498 54 18188204415755098467 11578080 2 17775016669315395986 12156800 1 18124282052711208315 12293681 25 17129888035897441558 12293681 4 18117567434085555851 12422481 6 18189049811579577306 12788726 201 18191882321036244892 13052359 8 18409165489656246417 13134695 92 17906166604996582647 13140716 1 18196095658263074953 13899415 180 17911508011305154375 14028597 1 17821997744735131643 15238133 3 18262240040138783583 16752209 62 18338524139920541814 17138139 8 17984387855953183813 17357779 13 18059291092550324031 1813 80 18056772154719549294 20587220 17 17195194521821615201 20775438 99 17984971614585310991 21041028 32 18193275428075389935 21285901 2 17915765234228045246 22182313 1 17988939859070526662 23419403 2 17274537758096261360 23559900 14 18130238051781189220 238 59 17617115607008426945 25147074 1 17894635881408260388 3052486 1 18409447007234359985 4340502 62 18269553832172052441 469060 322 18265632020614580091 5171179 24 17700962490726025040 59755656 520 18337389319208337772 7495541 125 17756429618379699635 > 564.5 9.81 4.59 1.67 2.63 2.01 -0.11 0.85 0.45 -9.04 -0.04 1.23 -0.08 0.35 > 1190.473 > 319 > 2 5 10 $$$$