44416625 -OEChem-04192401123D 56 60 0 0 0 0 0 0 0999 V2000 -7.6668 -2.4439 -1.8274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5735 1.0150 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 -1.6142 0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -0.0790 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 2.0521 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 0.6987 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 -0.5453 0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 0.5711 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 0.8475 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 1.8997 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 0.4899 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 0.1246 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 1.0872 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 2.8533 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 2.4278 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 1.2111 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 -0.5766 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -0.2010 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 0.8658 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -0.9220 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9624 -0.5206 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 0.0595 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9775 0.2542 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2668 -0.5846 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7498 -0.6764 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1927 -1.8642 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2230 -0.3146 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 1.6956 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4384 -2.4332 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4535 -1.6583 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4651 -1.4901 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4259 0.0812 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8567 -1.5464 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8176 0.0249 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5330 -0.7888 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7735 -1.0711 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -0.9249 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 3.8972 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 3.1651 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 2.0439 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -1.1507 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 1.4711 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 -1.7534 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 1.4482 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7694 -1.3278 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 -2.4802 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0253 0.2753 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 1.8346 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7232 2.2937 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5651 2.0940 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6182 -3.4791 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4235 -2.1012 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8842 0.7160 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4291 -2.1756 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3441 0.6136 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6164 -0.8327 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 22 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 36 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 44416625 > 1 > 1 14 19 13 17 22 10 23 7 2 5 16 6 9 3 12 21 4 15 8 18 11 20 > 53 1 -0.18 10 0.23 11 0.05 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.54 23 -0.14 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.57 30 -0.15 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.27 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.55 8 -0.15 9 0.13 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 donor 3 4 5 9 cation 5 4 5 8 9 10 rings 6 11 16 17 18 19 20 rings 6 21 23 26 27 29 30 rings 6 25 31 32 33 34 35 rings 6 8 10 12 13 14 15 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BE7100000001 > 110.4964 > 55.93 > 10 15 13254802335271227461 10162869 55 17167582683680225700 10580692 12 18410011027863590288 11181472 205 11314296227692769108 11211813 128 18411419492534894898 11463208 3 18341335480038361198 12082328 90 18342173319928351860 12089408 11 18412830195991813309 12498461 61 18272366469036906103 12539745 222 17989209214346191977 12741549 16 17418094317251611041 13530399 1 12247380334040129538 13947934 56 18336264548889047437 13947947 74 17530964674963137961 13974486 27 17197720121205240623 14150022 121 17203337667828864705 14202775 3 18335708225827707234 14251764 46 17560803233806668379 14344974 52 10953751014494402153 15065858 18 18412257316527671348 15145343 6 17775000181669410640 15247644 1 17894352180916473675 15347591 1 18046340838461060162 15399244 38 18410295830913655823 15461852 350 16298386838294365166 15510794 2 18342457019412901852 15840311 113 17894635885729725388 15890870 6 17967531290480246035 16728433 110 18408322219724579613 18335252 98 18342177739523318374 18354007 30 17486507992849470985 18603816 31 17560513011052909991 19315958 150 9151179765865749936 20105231 36 18341892987054213107 20156587 128 16370996365910981469 21102433 48 18342172271709035527 21267235 1 18407761425886685573 21362267 20 18273210924175059543 21362267 313 17274554109326731674 21585481 151 18272088336436243115 21792961 116 17821728339222916957 21895431 317 18041836213297187050 22164985 6 17894909667734225838 232437 2 18412545405579834026 23569917 315 18269843017723270966 23729398 52 18194124242447625345 24771293 8 9151183060822701203 3178227 256 16558747915192828172 335352 9 17676214559714143430 335507 130 18342175566095715828 3991529 128 12967129440899191346 4339292 15 18409725153642902477 44389302 135 18130787824665027510 4760202 170 11747231173256186806 54039377 194 18408603656568207269 59521270 166 17821723911259191751 6081469 158 16805322206261644902 67123 10 18341894095640669456 9663363 56 18334575747005925497 9937071 3 18408610257722425290 9962374 69 18341609360298705532 > 690.49 44.27 2.33 1 12.29 0.25 -0.07 -25.8 4.94 -0.63 -0.65 -1.08 -0.21 -1.09 > 1531.334 > 368.4 > 2 5 10 $$$$