2827701 -OEChem-04192415473D 49 52 0 1 0 0 0 0 0999 V2000 -5.0816 -2.9103 1.0306 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 4.3949 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 -0.0924 -0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -1.1778 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 -1.3391 -0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -0.0953 1.4102 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7877 0.2102 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -0.5633 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.0942 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 -1.8595 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 -0.4407 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.6165 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 1.6766 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -2.0513 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -2.4032 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 0.4019 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -1.1658 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 2.7264 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 2.7865 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 3.3114 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -2.7464 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -3.0982 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 0.5194 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 -1.0483 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -0.2056 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -3.2698 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 4.9438 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6307 0.7853 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -0.4270 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.2315 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 1.2754 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 1.1712 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 1.2932 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 -1.6688 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -2.2816 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 0.9774 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -1.8288 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 3.1309 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 3.1914 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 -3.5043 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 1.1898 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -1.6156 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 -3.8103 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 4.2284 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 5.3287 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 5.7975 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6493 0.4458 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 1.8226 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6626 0.7530 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 19 2 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 15 22 2 0 0 0 0 15 35 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 24 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 2827701 > 0.8 > 1 11 14 10 17 9 18 16 13 6 4 7 12 3 15 2 5 8 > 40 1 -0.19 10 0.1 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.49 6 0.51 7 0.06 8 0.3 9 -0.14 > 5.6 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 4 5 6 7 8 rings 6 10 14 15 21 22 26 rings 6 11 16 17 23 24 25 rings 6 9 12 13 18 19 20 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002B25B500000001 > 109.2026 > 35.524 > 105312 117 18267023851806065764 10940486 97 17626948926064621919 11045515 52 18267859674000963231 11069576 57 15972966894330710607 11101153 10 18192155013311815564 11386260 185 17691654073769708615 11488393 25 16893427455738253323 12160290 23 18198600195680338683 12403259 415 17704068530482313938 12422481 6 18055105170828037715 12788726 201 18334285491929645931 13009979 54 17699863014201896387 13681431 1 17834100228235785699 13690498 29 18343307002621506534 13911987 19 18126279740796361801 14294032 229 18336551508422853073 14508225 48 18268141136177005661 14556957 393 18115316699286136348 14675019 173 18263934409627719579 14713325 29 18411422782617195031 15131766 46 14782409978630418454 15198563 99 18408599284265477581 15276724 80 18413110592889242407 15439362 3 17835519319763709812 15463212 79 18261955133198081418 15484559 13 17692506950298608141 15775530 1 17773286089368268344 15849732 13 17987805236913845591 16087824 20 18409167681113051185 17357779 13 18057867212529607895 17539 30 18412254052262517847 17980427 26 16880189988405547883 1813 80 18196369440811115251 20101258 96 18336272352601388385 21033648 144 18200876163370313796 2132832 1 18115312305682512588 21365058 113 18047465918778638623 21641784 216 18264783223054546756 21756936 100 17676778578571375680 22182313 1 17631428194770020472 22393880 68 18271816671027654326 249057 25 17822575001989233580 255183 451 17766552831017211119 283562 15 18409445912039376931 3057174 1 17764858105556283357 350125 39 18059018401440954578 3729539 64 17333953957870616190 376196 1 17176023410565920761 4058900 60 17765720113925035841 437795 70 17840547618861643287 4409770 3 18343578526090726015 44249763 50 18412819171575895768 469060 322 17821733840253005911 484985 159 14764338366666296965 497634 4 17417265332849583706 5080951 261 18201423762577635618 513202 73 18339373993162517035 563151 97 18261112963854013522 5969126 39 18340483469224423006 6677587 24 15872742625972087909 7237137 82 18271533069524510984 7399639 24 17843667006052753152 7808743 9 18262236612934339992 > 547.25 12.75 5.28 1.56 28.52 4.51 -0.18 -1.37 -1.62 -12.67 -3.01 -1.05 0.31 1 > 1201.913 > 299.3 > 2 5 10 $$$$