153890 -OEChem-10171908123D 22 23 0 0 0 0 0 0 0999 V2000 0.1565 -2.7572 -0.0093 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 0.1182 -2.8972 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 0.0957 2.8975 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -2.6707 -0.0079 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 3.1173 0.0065 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 0.2941 0.0038 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 0.1655 0.0015 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 0.0941 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.1124 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -1.0880 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 1.3263 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 0.1249 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.1161 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -1.0380 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 1.3765 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.1943 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 0.1411 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 0.1326 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 0.1449 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 2.2481 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7296 0.1503 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 0.1348 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > 153890 > 0.6 > 1 > 20 1 -0.11 10 0.11 11 -0.15 12 0.11 13 0.11 14 0.11 15 0.11 16 0.11 17 -0.15 18 -0.15 19 0.11 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.11 > 1 > 9 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002592200000001 > 58.8863 > 45.678 > 10366900 7 17894920615647742608 10863032 1 18340207504822693139 11370993 70 18409449215364774875 11582403 64 16741086610620997428 11640471 11 17774449390024656888 11725454 13 17243820680128436460 12236239 1 17703791414016524433 12592029 89 18335698325679566002 13009979 54 17416694531548602810 13140716 1 18266454507268508152 13538477 17 17274530005759088151 13544592 145 17676775279630238715 13583140 156 18271249434195217913 14022347 108 15575003853166547909 14787075 74 17915181449794523755 15309172 13 18408325509779732986 15342168 16 18191306189475342629 16752209 62 16271934787659052305 16945 1 18410856573184106912 1813 80 17914627059848021974 18186145 218 18342451569199746988 18219364 16 18335144245339655680 19930381 70 18336542819587611205 200 152 18272649026571540001 20344682 1 17748826302268016079 20510252 161 16298657296585327973 20645476 183 17917706937518802383 20645477 70 18335700486132589506 21486144 27 18188769569137083172 21756936 100 17342416125996865392 2255824 54 18342460331265444086 23402539 116 14979951463186640533 23526113 38 17968093067447815002 23557571 272 16877939417115883301 23559900 14 16660369160371759810 23598288 3 17130979872191708143 23598291 2 17701831990123279094 3286 77 18261394390794481527 350125 39 17977391856464398306 4340502 62 18340771533002887931 474 4 18271804700447248672 495365 180 18336540611715971577 77492 1 17703790314467953889 81228 2 17320975773677168778 8272917 22 18342182120389856527 9981440 41 16408129338855607568 9999458 23 18408606963202518774 > 432.61 8.96 2.46 1.97 4.03 0.4 0 -1.36 0.01 -3.93 0 1.68 -0.17 0.02 > 832.141 > 267 > 2 5 10 $$$$