5068513 -OEChem-04252402153D 60 63 0 1 0 0 0 0 0999 V2000 -0.5339 6.4256 -0.2049 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 0.1321 2.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -0.5943 -2.9818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -0.2279 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -0.4948 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 0.2087 -0.8461 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 -1.2393 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -0.5845 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -2.7098 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1689 -0.7944 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 -3.5904 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -2.2061 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 -3.3106 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -0.1478 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.8987 0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7071 0.1213 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -0.2463 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 2.3862 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 0.1852 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -1.1077 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 3.1222 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 3.0129 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 -1.2508 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 4.4872 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 4.3778 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -2.1581 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 5.1150 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 -2.4588 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 -3.3661 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -3.5165 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -0.4687 2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -1.2010 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 -0.9264 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 0.5024 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -3.1484 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -2.8074 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9821 -0.4966 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 -0.1114 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 -3.5129 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -4.6335 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -2.2303 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 -2.4205 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -3.0925 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 -4.2271 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -0.8348 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 0.8778 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.8083 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 0.3265 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 1.0367 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 2.6752 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 2.4888 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 5.0616 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 4.8683 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -2.0559 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -2.6489 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 -4.1894 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 -4.4576 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 0.4493 3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -1.2604 3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -0.6596 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 5068513 > 1 > 1 26 35 66 45 43 64 14 62 18 63 59 77 74 12 47 9 58 27 34 69 73 15 76 44 13 38 33 46 23 30 24 31 50 22 20 65 57 28 19 71 40 72 32 48 53 51 16 39 61 29 37 67 52 60 41 11 55 54 10 56 17 75 68 42 36 7 49 2 8 6 25 5 70 3 21 4 > 33 1 -0.19 14 0.36 15 0.5 16 0.57 17 0.57 18 -0.14 19 0.44 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 4 -0.36 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 0.3 > 7.2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 18 21 22 24 25 27 rings 6 20 23 26 28 29 30 rings 6 5 6 14 15 16 17 rings 7 7 8 9 10 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 004D56E100000001 > 104.994 > 35.524 > 10074138 170 17977929203469292344 11421498 54 18337686294964599932 11578080 2 17606093303830621533 11763715 3 18192459435723269238 12160290 23 17771918125009924061 12422481 6 17702673129503461841 12788726 201 18262530177879504678 13004483 165 18339359673624981238 13692114 37 17544183888463490617 13911987 19 17828232079118499956 13955234 65 17977958096268030907 14068700 675 18187644679064876978 14866123 147 17690282603731300867 14955137 171 18053102006613205332 15664445 248 18268158737053094468 15775530 1 17827326042465788413 15927050 60 17042045140236186260 17868525 174 18339364171188709825 1813 80 18412825798124631099 20600515 1 18343024367724142025 21304303 282 17617362992919867701 21344244 78 18200026373825160521 22033318 11 17838944470831434545 23366157 5 18050007989429382623 23559900 14 18196941191363477175 24893989 43 14953326797836627424 3380486 145 17912043340291798444 3380486 77 18270699609730729971 3383291 50 16322310789586780314 345986 75 18041834009081794939 394222 165 17623863721958140683 4058900 60 17401221452350773537 463206 1 18260553333283169219 484985 159 17683799917586575598 5265222 85 17184778800552310998 6086070 43 18335971010034212103 613672 6 18339061744718366911 6442390 28 9295283937228633099 79837 15 17762340206485153289 9777508 108 17764027969460202547 > 603.12 8.86 7.22 1.92 7.23 12.45 -0.16 -14.56 -2.84 -0.05 0.23 -1.86 -0.38 0.11 > 1289.729 > 333.1 > 2 5 10 $$$$