53383346 -OEChem-04232422293D 56 59 0 1 0 0 0 0 0999 V2000 -6.1767 0.0455 -0.9135 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 1.8579 -1.7978 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 1.6870 0.3612 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 -1.7804 1.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 1.2517 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 3.6001 1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -0.1845 -0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -3.4805 0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 1.8252 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -1.2255 -0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0405 -4.5650 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -2.1682 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -0.6471 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -0.4095 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 -4.2710 2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -4.6913 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -5.8692 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.0010 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 0.6002 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 0.2622 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -1.0226 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 2.0504 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -1.6056 -1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 0.7961 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 -0.4888 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 0.4206 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 0.4024 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 3.3774 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -1.7916 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 -0.7880 -2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 0.9891 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 4.4913 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 5.4607 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 4.8700 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.7764 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -3.6922 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 -5.1176 3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -4.1005 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -3.3943 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -5.5733 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -4.8001 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 -3.8300 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -6.7168 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -6.0988 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -5.7986 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 0.5580 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -1.7172 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -2.4365 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 1.5012 -2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2265 -0.7858 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 1.1834 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -2.7235 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -0.9302 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 4.5985 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 6.4642 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 5.2015 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 12 2 0 0 0 0 5 18 2 0 0 0 0 6 28 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 19 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 23 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 19 27 2 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 53383346 > 1 > 1 8 16 15 17 11 9 4 22 14 12 21 18 19 7 10 2 20 6 3 5 13 > 43 1 -0.34 10 0.5 11 0.3 12 0.57 13 -0.14 14 0.12 18 0.63 19 0.18 2 -0.34 20 -0.15 21 -0.15 22 0.53 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.05 29 -0.15 3 -0.34 30 -0.15 31 1.16 32 -0.15 33 -0.15 34 -0.01 36 0.37 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.28 7 -0.48 8 -0.73 9 -0.63 > 7 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 4 11 15 16 17 hydrophobe 5 6 28 32 33 34 rings 6 13 20 21 24 25 26 rings 6 14 19 23 27 29 30 rings 6 7 9 14 18 19 22 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90B200000001 > 95.2558 > 50.796 > 10006869 2 17404323810360877985 10165383 225 18113625564387011607 10305334 12 17760607694340865440 10675989 125 18338803295504247028 10906281 52 18272092755625300872 11297750 10 17832730215305012318 11421498 54 18122911919130498579 11763715 3 17550906392417704191 12160290 23 17171789586323905371 12202916 173 18272651226059604478 12293681 160 18337963290010715654 12440605 4 17474691459368938610 12788726 201 17838338484256147076 13149001 5 18339090409619770142 13590594 115 18058464113989085857 14028597 1 18119811305568505778 140371 6 18270978924660845620 14400156 260 17982462494306300761 14955137 171 18192128443873879226 15351339 4 18192149300239771192 15439362 3 18200029689166528905 15775530 1 17978516665191149942 16090146 7 17754214966402328710 17980427 26 18194935587485448013 19319366 153 18335140838966886423 20642791 13 18055928589357792476 21033648 29 18261958551923613485 21120745 212 17257643427144610090 21304303 172 17042869206715139679 21344244 78 17833527026179890795 23536364 44 18125160424799831092 23559900 14 18130223869319538756 23845131 108 18119227701259607243 24180151 40 17904757783416290146 25223398 141 17750809916034841775 283562 15 18195820561618701884 3380486 77 18187365381752149236 376196 1 17912061043994706249 44802255 64 16591446282971014022 5171179 24 17837508697234423534 552612 73 17761515963464297188 6086070 43 18125982894664169933 621550 34 17044870872023145946 7399639 24 17116921868938358328 9658208 31 18117279361753669879 9925002 15 16894830935386778718 > 645.33 8.68 7.91 2.14 5.51 2.67 0.18 -6.7 -4.89 -0.34 6.26 -0.56 0.65 6.09 > 1419.452 > 347.3 > 2 5 10 $$$$