5281553 -OEChem-03282421563D 26 25 0 0 0 0 0 0 0999 V2000 -0.5706 -0.7956 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.1126 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 -0.8901 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -0.9103 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 -0.0781 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 -0.0528 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 1.5461 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 1.1901 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -0.4115 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 0.2897 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 0.0870 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -1.6429 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -1.9074 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.8105 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 0.4081 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 0.4169 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -1.1094 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.9915 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 1.6855 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 2.1219 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 1.3699 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 1.1621 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 2.0593 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -1.3281 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 -0.0661 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 1.2161 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > 5281553 > 0.6 > 1 24 20 21 23 7 14 16 26 25 8 18 10 9 17 5 6 22 19 4 12 11 13 15 2 3 > 15 1 0.28 10 -0.3 13 0.15 14 0.15 2 -0.28 24 0.15 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.14 6 0.14 7 0.14 8 0.14 9 -0.15 > 3 > 3 1 10 hydrophobe 1 8 hydrophobe 3 2 6 7 hydrophobe > 10 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0050971100000001 > 12.9016 > 15.224 > 11127187 94 8790593815329478633 11132069 177 18202008737518801071 12251169 10 18113619001423969954 12897270 3 10879986964976845623 12932764 1 18060417997574576502 14390081 3 17275107210735396755 15775835 57 17917991676470165011 17834069 15 18340196393736841730 17846911 113 18060138726216671649 18342897 55 13254504397204725962 18619055 16 11239728439364604885 20211469 26 16588023532899725763 20281407 28 15213012722412117202 20523700 14 10879990246484938057 20645464 45 17060338543456125175 20653085 51 14332869053419454019 20671657 53 10953458526815804342 20871999 31 11815602074492918625 21028194 46 18060144202062616567 22485316 2 14345790552359643506 230 275 18272095954541804679 23402539 116 17774140440358445167 23402655 69 12895079504619069314 23500284 214 17275109439797205867 23557571 272 16343140362847820671 305870 269 18269549459942778966 3248919 1 18410011073863694631 449060 23 12540690384316209314 528716 315 10303807722083639709 > 205.8 6.64 1.25 1.1 0.59 0.34 -0.01 0.9 3.07 -0.32 -0.25 0.15 0.01 -0.24 > 382.143 > 129.1 > 2 5 10 $$$$