636537 -OEChem-09042102023D 37 39 0 0 0 0 0 0 0999 V2000 3.9080 1.8369 0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -1.9073 0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -0.4769 -0.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 -0.1116 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -0.9053 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -1.7630 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 0.3531 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 -1.4775 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 0.6904 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 0.1073 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 0.9295 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -0.7505 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 0.8380 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 0.0663 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -0.3898 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 1.6778 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6953 1.2886 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 0.4518 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 1.2693 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 -1.7269 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1870 -1.4063 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 -0.7008 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 -1.4239 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -2.8255 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4204 0.8717 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 1.0545 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -1.5631 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -2.1388 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -0.9641 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 2.0002 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -1.0582 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 1.9287 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 2.6366 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 2.3379 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -0.6221 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6619 -1.7674 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3337 -2.5485 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 18 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 34 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 636537 > 0.8 > 2 9 5 1 8 3 4 6 7 > 25 1 -0.57 10 -0.14 11 -0.15 12 0.08 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 0.56 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.66 7 0.3 8 0.3 9 0.62 > 5.6 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 3 12 14 20 rings 5 4 5 6 7 8 rings 6 12 13 14 15 16 17 rings > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0009B67900000002 > 48.2511 > 30.603 > 10638233 991 15357704088898358372 11315181 36 18411420613896113561 11524674 6 17275385426101410775 117890 112 9439403527851435792 12166972 35 18408044030677574748 12516196 113 18343580737940900088 12596602 18 13326561965473298598 12616971 3 15554443024244907072 13073987 5 17846217709994775776 13288520 33 18334575755184481445 13402501 40 18412267233211876158 13533116 47 17775565360415173104 13668630 136 18201723929573888734 13685833 64 18272371966837040290 13885169 127 18343302527387371097 13955234 65 17845643876647299144 1420 363 18413671313923474484 14251718 22 18260267443342775964 14251764 18 14117790345346444672 14350574 20 18412263930803550936 14455015 7 18201720643654621872 14461889 52 18337103575492856776 14528608 73 17095244726656188356 14556957 393 15357701846799342943 14729087 3 8935000356574678246 14848160 23 18413387635618010988 14849402 71 14260767560911464186 15183329 4 18113616759836124778 15348495 7 10807636905636580798 15352257 5 18411702075782304342 15716309 27 17989205953679393405 17844677 252 18412549811947761088 17870717 6 18114180831055350839 18222031 100 17458341953197009644 18335252 98 18338801221098125592 18643901 69 18186522120969320151 18681886 176 18187080689591953744 18927931 339 18040719178065010475 19489759 90 17894630348973216781 20281389 69 10159701287309460126 20621476 21 18335710480785329251 21150785 3 17530970198322741772 21267235 1 18113903793085773299 21623969 137 17846502513201992734 21682296 61 18273219672716180135 220451 1 17603581890054502977 22061861 79 18272087184545666340 2297311 6 18261111868252114373 2303208 19 18412267237580098792 23035841 295 18333168358198259921 23081809 10 14908173183693628456 23198884 109 16370727023884449315 23522609 53 18124066552459216080 23559900 14 18408595981235328473 239999 70 18409445904245299712 25122255 55 18412272734917003487 300161 21 11674881104344596648 3004659 81 18186519912844348968 335352 9 18186513307954787989 34797466 226 18113903801032701436 4073 2 18260270758778006066 4214541 1 18334573534322743269 46194498 28 18408039616152600588 465052 167 18060703867067442902 5104073 3 17988640757869936512 542803 24 15285640971522197284 5718773 13 18270115868178648431 59755656 215 18260546710184576906 8863177 126 18342738571878735618 > 389 20.12 1.84 0.84 12.24 0.31 0.06 8.78 2.01 -0.65 0.03 0.09 0 2.11 > 835.259 > 216.4 > 2 5 10 $$$$