70634346 -OEChem-04192410583D 39 41 0 0 0 0 0 0 0999 V2000 -4.4641 1.1188 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 -1.2030 -0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 0.2690 -0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 -0.7399 -0.8461 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 0.3103 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 0.7413 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -0.7240 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -0.4770 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 1.1905 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -1.9125 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 1.3576 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 -1.1835 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 1.4068 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 0.6295 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -0.6619 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1645 -0.5818 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 1.4690 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 0.4345 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -1.6031 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 2.3246 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -2.1652 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 2.0517 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8699 -2.3546 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -2.7173 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 2.2724 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -2.1001 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 2.2209 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -1.4572 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 2.3222 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -0.8628 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -2.5147 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -1.2214 2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 0.4832 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5341 2.5697 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 3.1640 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 2.1994 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 -2.5590 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 -1.7067 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -2.9951 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 33 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 70634346 > 0.6 > 3 13 19 6 20 15 12 8 17 5 16 1 9 14 11 2 18 7 10 4 > 26 1 -0.36 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 2 -0.36 20 0.28 21 0.28 22 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.59 33 0.15 4 -0.71 5 -0.02 7 -0.14 8 0.29 9 -0.3 > 4 > 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 5 3 4 6 8 9 rings 6 5 7 13 15 17 18 rings 6 6 8 11 12 14 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435CB6A00000003 > 97.2027 > 35.659 > 10062212 137 18343297063813969599 10366900 7 17603587443579033128 10912923 1 18334856125705679096 11545043 162 17132112441945559835 11578080 2 18048841248357723884 11796584 16 17131838621428889358 12107183 9 17833548994531038179 12236239 1 18411700985340204388 12403259 415 16630520752144748419 12403814 3 18261675887652561461 12553582 1 18058435668536345791 12616971 3 18260267404466491920 12670546 56 18409441496780880284 12788726 201 18342738550889287043 13167823 11 18410573989451855718 13583140 156 17822300028965748513 13631057 29 18116997904052365179 13760787 19 18410294696450315649 14341114 328 18408041788571985114 14787075 74 18261115213698906528 15196674 1 18343867705816486718 15806764 133 16343701053701198729 1601671 61 17917434185520669936 16752209 62 17988912384322989559 17138139 8 17901086831412862635 17834072 33 18335137617735684414 19050596 39 18409166593404689264 19422 9 18410009931396845975 200 152 18334571373515953902 20279233 1 15719389529719034594 20281475 54 18409441466768655187 20511986 3 18338219523090432317 20645477 70 17531230743744977418 21033648 29 15913318070632354931 21054139 6 18187640370938327106 21065198 48 18410291397804759990 21267235 1 18342183305468715854 21421861 104 18045503015122580754 22182313 1 17202787933272885413 23402539 116 18273213092742094589 23559900 14 17701828687103564070 300161 21 18409442566359651061 34797466 226 16916233316042990228 4214541 1 18343022189891081253 4340502 62 17676782997580851537 474 4 17968660548787321452 5104073 3 18341892987138259066 573450 72 18343015571404207969 633830 44 18260840310470584188 6913067 236 16950830509940284398 8272917 22 18188215282354036066 > 410.47 11.26 2.12 1.27 0.6 0.13 0.52 -0.7 -0.24 1.35 0.56 -0.07 0.34 -2.5 > 893.832 > 225.6 > 2 5 10 $$$$