66717960 -OEChem-04262413333D 55 58 0 1 0 0 0 0 0999 V2000 -5.6071 -3.1310 0.9529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 0.9401 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 3.6670 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -1.1370 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 2.0117 -1.0480 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6129 2.9252 -0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -0.6778 0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -2.9295 -0.6222 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 -3.7782 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 3.2683 -1.0849 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4701 1.9648 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 0.6329 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 3.2977 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 4.5704 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.6205 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 1.7566 -2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 0.6830 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 3.1317 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -1.5444 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -1.7474 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 -1.7704 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 2.0023 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -0.1849 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -0.4743 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -2.6118 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -0.3459 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -1.6991 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -1.2433 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -2.4402 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -3.8771 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9494 -0.6389 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 3.2666 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 2.7541 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 2.1715 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 5.4307 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 4.6081 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 4.7140 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 1.7813 -3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 2.4842 -2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 0.7559 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 2.5620 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 1.6347 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 4.0666 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 3.2630 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 0.2323 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -2.7409 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 2.3961 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 1.6716 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4231 -0.4012 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 0.4655 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -3.2566 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 -4.8224 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 -0.5983 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 0.3707 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7942 -1.3061 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 13 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 20 2 0 0 0 0 8 30 1 0 0 0 0 9 25 1 0 0 0 0 9 30 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 21 27 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 66717960 > 0.8 > 1 11 17 9 6 14 4 16 15 10 19 13 3 8 5 2 7 12 18 > 37 1 -0.18 10 0.33 11 0.41 12 -0.14 13 0.57 15 0.1 16 0.27 17 -0.15 18 0.3 2 -0.36 20 0.41 21 -0.15 22 0.28 23 0.08 24 -0.15 25 0.31 26 -0.15 27 0.18 28 0.08 29 -0.15 3 -0.57 30 0.47 31 0.28 4 -0.36 41 0.37 42 0.15 45 0.4 46 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.6 8 -0.62 9 -0.62 > 2.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 3 7 8 20 cation 3 8 9 30 cation 6 12 15 17 21 24 27 rings 6 19 23 25 26 28 29 rings 6 8 9 19 20 25 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 03FA090800000001 > 120.7504 > 55.984 > 10074138 170 16317214579257359386 10670039 82 18265071145600088702 10675989 125 16174798111050608348 11513181 2 17697889411845634022 12156800 1 17055037699204657060 12403259 226 18339080380581392770 12422481 6 18335430110210903577 12925494 130 18270964545110267897 13122387 1 17547849651397383220 13140716 1 18339074895854940777 13402501 40 18410009905711327912 1361 2 18267300027062190955 13726171 33 18192153703352253648 138480 1 18337113457500986765 13965767 371 17981299482019135216 14114211 80 18198367193419674156 14117953 113 18412265026183865695 14363568 33 18265625453493961768 14725015 67 18262224530589320081 15403338 16 17243261033442560339 15927050 60 17619921994052338669 16067689 391 16767610920809978934 19591789 44 18411981390432201812 19611394 137 17971210337084068419 1979834 28 18195246843839508417 19930381 70 18412823577705478297 20764821 26 18267845324646908204 21033648 29 17988912384033034755 22113638 7 17977660136816753109 23536364 44 17554623794608865670 23559900 14 18412260623752599387 3493558 16 16735829871973436246 350125 39 18412548729874023626 373842 8 17471857378076085811 469060 322 18265350429573798344 5309563 4 18409448102762211257 6287921 2 18270686479788787823 > 597.32 10.23 5.94 1.25 1.46 2.92 0.32 -6.21 -2.57 0.25 1.36 0.08 0.71 2.31 > 1276.672 > 330.5 > 2 5 10 $$$$