49783220 -OEChem-04232422553D 41 42 0 0 0 0 0 0 0999 V2000 -6.5190 2.5573 0.2369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8359 0.8327 0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 -2.0332 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 0.3645 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -0.4646 0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 0.1200 0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -1.3021 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -1.2095 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -0.9579 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 0.1171 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 0.3568 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 0.6278 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 0.6543 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -0.9024 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1269 0.9859 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 0.0812 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 1.2071 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 -1.0837 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 1.1681 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 -1.1227 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 0.0033 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -2.3371 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -2.0270 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 -1.3452 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.9092 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 -1.7644 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 0.1044 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 0.9528 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.2080 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.5097 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 0.5070 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 -0.3271 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 1.4139 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 0.2392 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 1.0108 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 1.9658 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 1.0020 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 2.1152 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -1.9943 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 -2.0291 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1674 -0.0417 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 49783220 > 0.8 > 1 52 23 73 69 67 27 74 80 46 8 70 55 71 18 64 41 53 58 68 47 12 83 20 49 79 76 78 59 56 45 30 28 31 13 66 57 36 75 19 16 72 43 21 82 63 35 48 17 14 81 25 50 7 84 40 15 22 24 38 54 39 33 9 32 10 51 42 5 3 60 11 65 29 26 34 44 77 6 2 61 37 4 62 > 24 1 -0.18 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 3 -0.57 31 0.37 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 -0.73 6 -0.55 7 0.3 > 7.2 > 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A1B400000001 > 41.4735 > 35.573 > 10 15 13623530195185680988 10554248 39 18121760761286074527 106641 1 9079111130373427678 10670039 82 18202006486476429616 10912923 1 18114169823054509499 11089746 13 18187926218038316116 11724838 91 16950288442170766139 12236239 1 18113896065548505907 12390115 104 18060423474575465137 12555020 224 13973959909539604621 12596602 18 16805324383757764625 12670543 26 17703795807979123334 12730499 353 17632297895245598286 13631057 29 17532658034803709987 13668630 136 14117512147720132741 13862211 1 11455891351754422748 14251751 18 10665228150737529909 14251752 14 17561083588008028566 14251764 18 17967252010020059933 14341114 176 14490468686626605780 14528608 73 18413102883570658545 15183329 4 17561090176677692882 15188451 53 7853563596643324649 15348495 7 13407086932515469756 15475509 35 11098390653081365088 1577012 14 18260266347872849424 15961568 22 18334016064357429605 19427546 20 18411130347949127135 19784866 140 15482676775139822666 19784866 240 12823302303336843306 200 152 13830138303505061842 20281389 69 18114176445667284636 20526848 3 18113624490719429996 20567600 247 12535350069209491228 21267235 1 9367339367172684565 21637258 2 11815898933651891930 22061861 79 15841550773344272813 221357 26 16415480445643559576 22224240 67 14779546829187874216 22289505 5 17632292354763848600 2297311 6 17632859742061817809 23035841 295 11383835969545427205 23081809 10 18334005094978955907 23559900 14 15123214581127131995 26918003 58 13045940196874234975 2767999 5 18113334227996720236 2838139 119 18334860549522319172 29717793 49 14405191668356210120 300161 21 18261105249881246623 3009799 131 16917068872155241090 312425 54 11747206940422539269 3472631 163 18188779460916050292 34797466 226 17489586809614945225 3545911 37 18060419127562301891 4073 2 18114188544210804571 4325135 7 18412823612534747735 445580 37 18272939297626033233 5104073 3 14057545818317163469 542803 24 18260264157218066859 543368 44 18260267447954300061 59682541 52 17131838616843453164 59755656 520 18261387870934516543 > 407.36 19.03 1.75 1.25 1.11 0.32 0.15 11.15 -4.63 -2.29 0 1.85 -0.03 -1.37 > 830.314 > 235.2 > 2 5 10 $$$$