26035 -OEChem-04242421563D 45 47 0 1 0 0 0 0 0999 V2000 0.1209 2.8741 1.0584 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 -0.4306 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 0.0565 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -3.3388 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -1.9414 0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6810 -1.3808 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 0.4756 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.9222 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 -1.7824 2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 1.7424 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 2.2332 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -0.3324 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -3.8851 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 -3.5305 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 0.5302 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 0.0856 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4909 2.1560 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.0904 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 1.3298 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 1.3877 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 2.6681 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 -0.7801 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1556 -2.1497 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 -1.4104 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -1.9976 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -1.5139 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -2.4327 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -1.9927 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -0.7537 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -1.2735 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 -3.3030 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 -3.9589 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -4.9156 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -4.5538 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -3.4494 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 -2.8523 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -0.4378 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 3.1295 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 4.0993 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 1.6819 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 1.0538 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 3.3384 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -2.7675 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 -2.0404 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 -2.6554 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 26035 > 0.8 > 3 8 7 5 4 6 2 9 1 > 29 1 -0.2 10 0.1 11 0.1 12 -0.15 13 0.27 14 0.27 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 0.06 3 -0.57 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 5 0.27 6 0.37 7 0.1 8 0.1 > 4.4 > 6 1 2 acceptor 1 3 cation 1 4 cation 6 1 3 7 8 10 11 rings 6 7 10 12 16 17 19 rings 6 8 11 15 18 20 21 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 000065B300000003 > 89.535 > 30.477 > 10074138 170 16830898186632815872 10090160 65 18263923422352439445 1100329 8 17978233760064410233 11069576 57 18269253773278138807 11578080 2 17677326083199928397 12293681 4 16755484939020526422 12553582 1 17761219816715805606 12730499 353 18263088859004731531 12788726 201 17775292630224206641 13004483 165 17107054310092573274 13009979 54 17843971329617428354 13083527 12 18115285805485999256 13140716 1 18053373594311170953 13149001 5 17175711196228282788 133893 2 17967821496433696760 13540713 5 18271248210330336361 14787075 74 18055075629621163981 14844126 61 16891166284543025890 14955137 171 18338785759353198770 17134984 74 17765404911213845583 17492 89 18338797815247601683 1813 80 17899689068807854226 19591789 44 17836084846528976215 20028762 73 18272652376873099006 20567600 347 18263081170654426122 20600515 1 17623286074653155568 20905425 154 18271250404547012676 21421861 104 18410581647795256713 21452121 199 18267855099565244738 21524375 3 18263363749617242348 22112679 90 17545619859170137576 22393880 68 18413108372650178733 23366157 5 18260836955557871772 23559900 14 18270390573763965747 238 59 18335147534873134962 25147074 1 18201159850307864649 25222932 49 18054510472735392335 2871803 45 18341896354699145317 3383291 50 18338521941398673738 352729 6 18046644561605753832 3759504 43 17826514667213786476 404807 78 16957865361862231275 4280585 95 17768266617320147198 43471831 8 18410855503204786200 4409770 3 17614584939426807288 57307002 85 17098632472284532699 59755656 520 18046337806857903220 6138700 20 18410583856046581422 7364860 26 18410294670838747974 81228 2 17037533834993621544 90316 7 17255402622441252386 9981440 41 18263925612659127784 > 461.35 8.01 4.82 1.25 9.1 3.05 0.31 0.69 -2.34 -5.47 0.87 -0.61 0.55 -2 > 972.831 > 261.8 > 2 5 10 $$$$