11325594 -OEChem-04242418183D 44 47 0 0 0 0 0 0 0999 V2000 -4.8836 -1.6716 1.3981 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 1.9101 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 -0.3842 -0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 0.0350 0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -0.0914 1.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 -0.2232 1.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 -0.9846 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 -1.2671 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3189 -0.8805 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.3292 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 0.9617 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 0.9339 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -0.5846 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 0.4818 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 2.0318 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 -1.4410 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 -1.9275 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0538 1.7782 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 0.2513 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 0.3391 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 0.6678 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -0.0241 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 0.7819 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 -0.8824 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 0.7051 -1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7721 -0.1862 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -2.0440 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -1.6912 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0154 -0.0362 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 -1.5886 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 3.0292 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 -1.7144 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -2.3381 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0222 -0.7005 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6514 -1.5347 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7807 -2.2233 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 -2.8337 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 2.6019 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.4876 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 0.0361 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 1.7286 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 1.5575 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.3398 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7893 -0.2796 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 7 24 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 11325594 > 0.8 > 1 11 6 7 4 10 5 2 9 8 3 > 30 1 -0.19 10 -0.14 11 0.09 12 0.54 13 -0.15 14 0.05 15 -0.15 18 -0.15 19 0.17 2 -0.57 20 -0.33 21 0.18 22 -0.02 23 -0.15 24 0.5 25 -0.15 26 0.16 3 -0.66 30 0.15 31 0.15 38 0.15 4 0.59 42 0.15 43 0.15 44 0.15 5 -0.23 6 -0.42 7 -0.62 8 0.44 9 0.3 > 3.4 > 7 1 2 acceptor 1 7 acceptor 3 9 16 17 hydrophobe 5 3 8 10 11 12 rings 5 4 5 6 19 20 rings 6 10 11 13 14 15 18 rings 6 7 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ACD09A00000001 > 76.8014 > 35.611 > 10670039 82 16588298337554914453 10673678 19 17826243066963735932 11719270 70 18410847742821770970 11796584 16 17095527288613151058 12166972 35 17489304200450585408 12236239 1 17346884454935699041 12390115 104 17314216779802427405 12516196 113 15626220221648545922 12596602 18 13326855509271369686 12670543 26 17894629227691288594 12954195 1 18188767241639718957 13533116 47 17346597487233633544 13668630 136 18131351903577019631 13685833 64 18202563969284096726 13782708 43 18261113001685721850 13862211 1 16056593275138110093 14251752 14 17822286864326269451 14251764 18 14692564433991183270 14849402 71 14907599256315593506 15183329 4 18187360991583448977 15475509 35 13757811269959575860 1577012 14 17560813129765051968 17349148 13 16917353657892503233 1813 80 17846232016478324924 18222031 100 18131350787544515682 19784866 240 17989210338783129661 200 152 17917711310006590497 20028762 73 17632859703238950910 20281389 69 12468352457610118231 20645477 70 18413390925995489394 21033650 10 17023183756494787197 21130935 74 10231763305222375469 21267235 1 18060146414556206582 21637258 2 17418087702679382658 21792961 116 17968104067344609626 22061861 79 18411699889427140349 221357 26 18408598150093605716 22393880 68 18187921820076597683 22956985 138 16197925462066593878 2303208 19 18261399982878746379 23081809 10 17418102026353383560 23198884 109 16515687723538398423 23402539 116 14836405839630294681 23522609 53 16270825478810059017 23559900 14 18262795289331784121 29717793 49 18060702771444847060 3004659 81 18333166159591690250 3472631 163 14707219820320284726 34797466 226 18114185284324936141 351380 3 16917065564281304471 445580 37 17168422675919571149 46194498 28 18333449855156684092 465052 167 17775006816507366724 5080951 261 13254211849818995357 5283156 175 17203611471676764319 542803 24 14273452578482589441 59755656 215 18186517683445397858 59755656 520 11963397340365681272 6328613 192 14996294629749308094 > 497.02 18.98 1.66 1.48 1.05 0.33 0.13 -8.8 4.98 -2.8 -0.03 1.58 -0.26 0.96 > 1101.814 > 270.3 > 2 5 10 $$$$