74166 -OEChem-10041919013D 26 27 0 0 0 0 0 0 0999 V2000 -0.4439 0.7849 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 0.0565 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 -0.2616 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 0.3357 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -0.7711 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 0.5366 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -1.5737 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -1.8263 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 0.6920 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -0.9938 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 1.5845 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 0.0728 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 1.3633 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 0.9355 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -0.7633 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -0.5432 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 1.1589 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -2.3873 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -2.8513 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 1.5904 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 -0.1257 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 0.8848 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -2.0002 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 2.6049 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -0.1031 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.2015 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 74166 > 0.6 > 1 5 4 3 2 > 16 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 18 0.15 19 0.15 2 0.14 23 0.15 24 0.15 25 0.15 26 0.15 3 0.17 6 0.31 7 -0.15 8 -0.15 > 2 > 4 1 1 acceptor 1 9 hydrophobe 6 1 3 5 6 7 8 rings 6 5 6 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000121B600000001 > 29.6639 > 20.329 > 10219947 1 18334295357548158405 10465860 228 18129111017554437841 10980938 120 18410009922806800899 11471102 20 18410007715314917213 11543360 7 15625650738786272405 12251169 10 18334856121257679051 12346645 6 18343303630428821919 13140716 1 18336540629201575018 13380535 21 18262806288484338702 13380535 76 18411697716126650863 13922767 16 18411980243544143025 14325111 11 18410571833425589967 14897335 6 18342454872108731759 14943859 89 17418375805012241999 15219456 202 18041836208474094429 15775835 57 18343585161466843577 15906896 17 17986668388354566431 16945 1 18335408063558216758 17844478 74 17603862286830729629 18186145 218 18413385436415407652 193761 8 17617652155739889838 20645477 70 18263912264243818735 21501502 16 18265046028008790270 22854114 59 18335140886701603849 23402539 116 17632287986618545565 23402655 69 18343293756831726053 23559900 14 18270965782430262956 25 1 18411135844362644350 2748010 2 18264204901750691782 276578 36 18411704291710570282 4047638 21 18201722855399138632 5104073 3 18264198279058555296 528886 8 18410847798244206914 53655031 270 18342739580953190817 53812653 166 18411977000986135992 7364860 26 18200315403233067678 > 262.55 7.13 1.64 0.73 6.56 0.29 0.01 -2.51 1.44 -0.78 -0.01 0.24 -0.02 -0.26 > 560.856 > 146.1 > 2 5 10 $$$$