162394588 -OEChem-12282220093D 52 54 0 1 0 0 0 0 0999 V2000 0.4444 2.0822 0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -2.4722 0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -2.6274 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 1.0466 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 2.2901 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 1.2808 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 -0.1863 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -1.1373 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6515 0.0377 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9683 -1.3632 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -0.2929 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 0.8573 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 3.4451 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 2.7681 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -2.3941 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -1.4868 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 0.8110 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -0.3891 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 -1.5355 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -0.4416 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -0.1491 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -0.2446 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 0.0812 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3175 0.0198 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 2.0710 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 1.6220 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.9131 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -0.1883 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 0.2330 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 3.1300 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 3.8232 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6631 4.2856 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 3.6152 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 3.0773 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 1.9809 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 -2.7026 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -3.2309 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 -2.2259 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 1.7194 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -2.4642 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 0.2750 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 -1.4284 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 0.8536 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2364 -0.8559 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 0.4504 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 -1.2545 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -3.3281 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5747 -0.6254 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 1.0840 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6041 0.7401 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8804 0.2547 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6138 -0.9796 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 162394588 > 0.8 > 1 10 12 11 19 9 5 8 23 13 14 4 7 22 18 21 15 3 16 24 20 17 6 2 > 19 1 -0.36 10 0.49 11 0.03 12 0.08 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.14 3 -0.53 39 0.15 4 -0.28 40 0.15 47 0.45 5 0.42 6 0.14 7 -0.01 8 0.06 > 5 > 9 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 donor 3 5 13 14 hydrophobe 4 20 21 22 23 hydrophobe 6 1 4 5 7 11 12 rings 6 11 12 16 17 18 19 rings 6 4 6 7 8 9 10 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 09ADF1DC00000001 > 61.3191 > 45.718 > 10411042 1 18122906426421955322 10674148 151 13118285829137420338 10693767 8 18130506336170269703 10763959 59 17967252018594515045 10967382 1 18339091466540382042 1100329 8 18411421752041575498 11471102 20 18410015454814394634 11680986 33 18265625449288243290 12011746 2 18408893931679803582 12166972 35 18060699472920364337 12236239 1 17704073984716278507 12403259 415 18114748247975304923 12730499 353 18335139834772330587 12838862 33 18339071688305985904 13140716 1 18051134984674393760 13540713 4 18117287062804352363 13836976 161 18342459261718354239 13862211 1 18341333280117793346 14068700 675 17988361472888573096 14170010 4 18411133649903375001 14294032 229 16772132250236115369 14863182 85 16702306728477988791 14931854 50 18338253617126046524 15003188 100 18261107513539943573 15183329 4 18339920425636256809 15439362 3 18265051525593822692 15475509 35 14261083021526128876 15849732 13 17989483009066561807 16945 1 16681769290327717752 17349148 13 17775574130369145611 17492 54 18262256485821183126 18222031 100 18342738477299804018 18335252 114 18410846652136902725 18681886 176 18201714042105603347 19377110 9 11314303937275168407 19591789 44 18339372846959506714 200 152 18131634470013110259 20028762 73 17989204815708979847 20157964 124 18411133680179181577 20369508 70 18341896311601454512 20554085 129 17487040422384978016 20612939 158 18411419527548611673 21033648 29 17676486207220280817 21267235 1 18339378374419113794 21279426 13 18264208015274985917 21521239 73 18201714090025288343 21792961 116 17895484605073563586 221357 26 18335697222500672877 221490 88 18192444179815213898 22149856 69 18122924264101345715 22182313 1 18261095383956882668 22289505 5 18333447638431000941 2334 1 17547302558821837136 23558518 356 17612873008359924290 23559900 14 18410012177791206363 23576562 1 18190187965033273943 24771293 8 18131068234309844944 25147074 1 18059867121581268369 255183 451 17841157653550954943 2748010 2 16319229962695266968 2871803 45 18334301929270283410 29717793 49 17846782910352680885 3004659 81 18335138669987003651 3009799 131 18408318878265734626 3060560 45 18412548729842303806 335352 9 18411141346701157870 34934 24 18270120244612373634 350125 39 18410299073571162409 3633792 109 18344148107073005201 4072396 5 18335409188992434704 439807 62 18129372874081481247 46194498 28 17822292418051436165 495365 180 18270674402161475361 54076057 255 15285365020078911765 59755656 215 18261109665097012493 7364860 26 18269563891607614392 7471813 234 17989485216964737977 9981440 41 17476918425708248248 > 476.3 14.13 2.99 1.06 33.03 1.24 0.14 -3.09 6.14 -4.61 0.04 0.48 0.29 0.39 > 1011.845 > 267.5 > 2 5 10 $$$$