71234341 -OEChem-04242422013D 43 44 0 0 0 0 0 0 0999 V2000 -1.5117 -0.7413 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -0.6486 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 1.4077 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 0.0091 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 0.8413 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -1.0936 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -1.1647 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -0.0369 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.9725 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8433 0.9034 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 2.0209 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 0.0799 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -0.4797 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 0.0703 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 0.2220 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1857 -0.8346 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 -0.6630 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0198 1.5376 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 0.5427 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -0.4760 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 1.5639 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 1.4131 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -0.6521 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 -1.7548 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -1.8445 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -0.4779 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 0.5899 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -2.7049 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -2.5426 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 1.3742 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -0.3460 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 1.6299 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 2.5603 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 2.7682 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 -0.5340 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -0.5737 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 0.7352 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -0.5808 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 1.0514 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -1.7721 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 -1.4674 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 2.4965 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 0.6986 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 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 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 M END > 71234341 > 0.8 > 1 20 54 105 65 18 27 98 102 10 55 87 24 66 47 16 29 26 52 83 11 39 107 23 93 15 108 94 96 48 12 34 21 40 89 14 62 104 81 70 28 4 64 106 5 92 44 71 103 31 100 74 2 110 51 35 58 80 76 95 17 90 22 53 91 109 99 19 13 61 82 8 36 97 78 32 43 79 84 77 50 46 60 3 49 38 86 42 7 33 45 9 67 101 59 72 68 85 75 63 88 56 73 37 6 41 57 25 30 69 > 16 1 -0.57 13 0.57 14 0.2 15 0.17 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.73 3 -0.62 31 0.37 40 0.15 41 0.15 42 0.15 43 0.15 7 0.3 > 6.2 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 3 10 11 12 hydrophobe 6 3 15 16 17 18 19 rings 6 4 5 6 7 8 9 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 043EF32500000001 > 34.6887 > 30.446 > 10 15 18337107964416793352 10354089 29 18408603669579592482 10670039 82 17489041383386964256 11128504 68 15123510311020832312 117890 112 18335985277345967369 11796584 16 11530482224840901336 12107183 9 17394722883295097201 12236239 1 18343018899851141535 12507557 5 18409451392950077977 12596602 18 17822007644555718184 12616999 72 14045744785806769958 12633257 1 16370730361163708986 12730499 353 15123796205772157070 128620 24 17203333282276175637 13533116 47 18041279842241788738 13583140 156 18412828014528202923 13673619 4 15358247197004977698 13685833 64 11314307248225461264 13914758 101 15574702600698681407 14251731 8 8646772192462732995 14251732 16 18337110163387288187 14251758 9 13045939123074291323 14251764 18 16443072720207737827 14528608 73 14261628430400439753 14863182 85 14923941211781748802 15183329 4 9583528619842470347 15188451 53 16371298843494158683 15788980 27 12612755735360544459 193927 3 12179840576833396024 19489759 90 17967533472001105513 19784866 140 10375878467359063310 19784866 240 7853582326541794284 20157964 124 18410292472015972143 20567600 234 18260547869973147396 21150785 3 15195276556284551821 21859007 373 16734092454517228031 221357 26 11959733759005558186 2215653 11 8718550472071991337 22224240 67 17530961428305485122 22950370 63 10519989261735986467 23016692 55 11097851865937775762 23198884 109 14117804630254605619 23402539 116 17894909646480655751 23559900 14 18189633652106545143 2767999 5 17846776321461515712 2838139 119 17418364801564902160 300161 21 18408882924000442095 314173 85 14996283604315038278 345986 75 15430855675679610680 3472631 163 17560233751909908584 34797466 226 17988934370466150165 351380 180 18114184129332031205 3545911 37 18060706095665099174 4325135 7 17988638623465920383 4340502 62 18261398849197693619 46194498 28 12103843471430297474 465052 167 10737285732075419504 4990 188 11312054340004213182 5104073 3 18261963929765675819 543368 44 15769772472782366153 59682541 35 18340773766570407787 59682541 52 16415215433788496412 633830 44 16844183250939878719 67856867 119 17896326977024814765 960060 61 12319739185182664688 9841814 1 14634881846553955662 9971528 1 17604154731196300598 > 375.18 15.42 1.61 1.17 5.09 0.19 0.17 5.58 -4.2 -0.86 0.08 -0.8 -0.1 0.22 > 766.366 > 214.8 > 2 5 10 $$$$