58416130 -OEChem-05072416353D 42 45 0 0 0 0 0 0 0999 V2000 1.4052 -0.1637 0.7094 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5004 -2.6421 -0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -0.5245 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 0.3436 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 1.3788 -0.9253 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 -0.6038 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9753 -0.2746 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3496 -1.9051 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 -1.3330 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 -2.8759 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 0.5065 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 1.6410 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 1.3696 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 1.1561 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 2.6750 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 2.5446 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.8599 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 0.3145 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 3.0634 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -0.4634 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -1.7702 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 0.0689 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1477 -2.4945 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 -1.8713 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 0.7155 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 -0.3215 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -2.1002 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -2.0627 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 -1.2348 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 -1.2204 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -3.9057 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 -2.7868 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 1.7380 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 3.5788 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 3.3465 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 3.9384 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 3.2735 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 2.9327 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -2.2853 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 1.0835 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 -3.5165 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -2.3936 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 22 1 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 58416130 > 0.8 > 1 24 8 26 11 20 18 16 15 23 13 14 27 21 4 9 7 22 17 25 3 19 12 5 10 28 6 2 > 31 1 -0.08 10 0.28 11 0.41 12 -0.15 13 0.36 14 -0.01 15 -0.15 16 -0.15 17 0.05 18 0.33 19 0.18 2 -0.56 20 0.05 21 -0.15 22 0.16 23 -0.15 24 0.16 3 -0.84 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.62 7 0.37 8 0.37 9 0.28 > 4.2 > 9 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 5 14 17 18 rings 6 2 3 7 8 9 10 rings 6 4 11 12 13 15 16 rings 6 6 20 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 037B5C0200000001 > 73.8225 > 45.674 > 10042902 136 18268161863995437190 10595046 47 18411422796055725208 10622 236 18409156719016991071 11135609 187 17826238673074860260 11497681 19 18411421671127975214 11796584 16 18200315394927501792 12166972 35 18187082897030681223 12236239 1 18410577262401804816 12592606 108 18341046415838237103 12596602 18 17989204811988232984 12760667 363 18342457058727269699 13009979 54 18340497706835683673 13533116 47 18340767151830375336 13540713 5 18267324143156410449 13583140 156 16557890214212985160 13631057 29 18342737408000471498 13782708 43 17489586740848204062 14068700 675 18412822499457742353 14211702 104 18271531909715218534 14251740 79 18260545624248538331 1454969 45 18334018328849133964 14576447 43 18335140908181637070 14848178 5 18410567401008992291 14866123 147 18343306947256391555 15183329 4 17895183377773678781 15188451 53 18201431467532472190 15250474 111 18264201414248343018 15352361 1 18411136952411693011 15415430 10 18410856534107596492 15420108 30 17761212112045825385 15728490 51 18342735265444695966 15728490 83 18334868199128729211 15842332 3 18193869061154647045 17492 89 18263647436391483547 17857418 61 18410856551208259962 18222031 100 18187078451898096840 19141452 34 18193563268041035744 19319366 153 17474676525467022037 19784866 240 18335139799837579317 20028762 73 18411415077984501354 20626108 58 18409727361530678504 21315759 148 17418096456614152686 21703447 108 18269827761102377144 21728266 224 18343022168315965977 22393880 68 17822278094340401341 23402539 116 18335703789236486928 23559900 14 18338790234434944313 23569914 2 9344497455140131190 23622692 118 18411982472653411493 24771293 8 18334299786683561196 25147074 1 18339662099726793249 255183 313 17983877600917146121 2838139 119 7853570193206864378 3004659 81 18261104214525245907 314194 84 18261403238875341920 329604 57 18413109480719715370 335352 9 18413666908220764085 3504750 166 17975124341576373930 397830 11 17846202364113349410 4015057 19 17676502669614168136 437795 70 16733530659925885893 439807 62 18262801899645525271 46194498 28 17095801143420852415 5028188 123 18270132206692334318 5104073 3 17917714612382981921 559249 180 18411417272664381389 5924683 9 18342459192671849393 6431902 208 18409733971195619099 6691757 9 17844535414223366585 67856867 119 18411422842984497256 7495541 125 17561077012814051224 7970288 3 18198901594868754855 > 471.96 15.16 3.5 1.07 6.72 0.02 -0.08 -14.43 -1.35 -2.24 -0.04 -0.38 0.64 -2.32 > 1018.447 > 262.6 > 2 5 10 $$$$