59673257 -OEChem-04182422453D 47 49 0 0 0 0 0 0 0999 V2000 1.8729 -2.6035 -0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -0.3207 0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 -1.0365 -0.8722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 2.1884 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 0.8815 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 2.7027 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -0.3125 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 0.8689 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -1.5191 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 4.0158 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 -1.1134 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 -1.4191 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -0.5272 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5722 -0.3379 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -1.5319 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 0.1339 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -2.0675 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -0.2231 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 0.4269 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.7743 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 0.8325 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 1.0686 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7383 0.2533 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -0.7763 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5340 2.1904 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 2.1108 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 2.9398 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 2.8510 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 1.9714 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 1.7902 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 0.5879 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -2.4847 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 3.8944 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 4.7905 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 4.3656 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 -0.3478 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -2.4705 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 0.8941 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -3.0432 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 1.3999 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -2.5290 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 1.4569 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8097 0.4077 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7162 -1.4409 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4427 2.5646 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8399 3.0345 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 1.8548 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 59673257 > 0.8 > 1 22 10 23 14 26 3 9 16 27 17 7 24 20 15 5 12 25 29 6 19 2 13 21 18 8 11 4 28 > 34 1 -0.57 11 0.09 12 0.54 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 0.16 25 0.14 3 -0.62 30 0.15 31 0.37 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.14 7 0.12 8 -0.15 9 -0.15 > 6 > 7 1 1 acceptor 1 10 hydrophobe 1 2 donor 1 3 acceptor 6 11 13 16 17 19 20 rings 6 3 18 21 22 23 24 rings 6 5 7 8 9 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038E8AA900000001 > 79.0423 > 35.522 > 10411042 1 17907296547444636134 10595046 47 18201715142260906479 10688039 33 17822287947417911180 10763959 59 18040708160667184612 10906281 52 18262816119369236167 11045977 3 17822014245598341306 11089746 13 18410011039609340563 11315181 36 18413387636488449015 11456790 92 18334856074287508728 12166972 35 18342737420906732304 12236239 1 18060416906658183887 13167372 99 18272370841044107448 14341114 176 18408604751827104380 14429380 56 18335408098287214397 14464042 87 18060424594829310640 14528608 73 18272086119277966135 14790565 3 18411703188600521737 14849402 71 18335708290172939484 14933364 13 18272933812688642867 15183329 4 18343019982214301960 15348495 7 17895203254523583347 15419008 47 17385715885735430301 15483637 11 18046621209869527308 18335252 114 18336817632816591837 20715895 44 18413672417898907408 21033648 29 17095786794130340525 21285901 2 13326585046526956928 21298829 104 18341333379113219736 21315763 129 18409728456715651565 21315763 28 18342173367426141023 22122407 14 18341906207322344433 23536379 177 17989485199705656059 23559900 14 18336823186489049042 245318 6 17897742086997184765 24771293 8 18270669970493762328 2838139 119 18202280316827727249 3004659 81 18413386540765354280 3103668 31 18044938961959150828 335352 9 18409730669135563990 34797466 226 15984825999203707873 350125 39 18409730642822583924 3680242 22 18261106353397737344 397830 11 16806183188359644785 4073 2 18260832643622398618 4325135 7 18273492373707688351 465052 167 12324243854162154490 5104073 3 18041841834543623002 513532 50 18060149756167611004 53794403 172 18116156752050752508 57724786 102 17968381272512230188 > 498.66 18.7 3.03 0.89 10.74 2.56 -0.02 4.05 -2.38 -2.79 0.34 0.74 0.34 -1.69 > 1077.131 > 272.8 > 2 5 10 $$$$