69646101 -OEChem-05102413553D 37 38 0 1 0 0 0 0 0999 V2000 5.4917 0.0416 0.1599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.9654 0.4685 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3388 -0.6233 0.4861 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9119 -1.9809 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -0.4069 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 0.5310 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 1.9213 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 1.6848 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -1.9518 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -3.0932 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 0.4103 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 1.1329 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.5704 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 0.1365 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 0.4566 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.0227 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 0.1827 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 -0.6588 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -2.1983 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 -1.0867 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.6160 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 2.9322 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.8997 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 2.5118 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -1.9789 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -2.8504 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -1.0999 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -3.0834 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -3.0439 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 -4.0687 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 2.1535 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 0.9299 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 0.4629 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 0.7816 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 0.0137 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 0.5831 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -0.1900 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 M END > 69646101 > 0.6 > 1 4 5 6 7 2 3 > 19 1 -0.18 11 0.03 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 2 -0.81 24 0.15 3 0.14 34 0.15 35 0.15 36 0.15 37 0.15 5 0.27 6 -0.17 7 0.41 8 -0.29 > 2.8 > 4 1 2 cation 3 4 9 10 hydrophobe 6 11 13 14 15 16 17 rings 6 2 3 5 6 7 8 rings > 17 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0426B71500000001 > 46.5958 > 20.297 > 11132069 177 18411705361700979765 12236239 1 17748829605113710072 12346177 29 18201148948884211006 124424 183 17489587861944963642 12500047 106 18343860022357442186 12592029 89 18262525771190422411 13140716 1 18266744764720278417 13538477 17 18114180881930346118 13544592 145 18129112147273437150 13581323 91 18408880728871214256 13583140 156 16660361476701569477 14115302 16 18411426111438265576 15042514 8 18335146440057712795 15279307 12 18113614569297432186 15309172 13 18337397050075656337 15375358 24 17346881152538215376 15669948 3 18335142041646827908 15775835 57 18341328911903444635 15852999 172 18200883884988023039 16752209 62 18337944714251345315 16945 1 18408041827406025577 18186145 218 17632570514036473009 187816 3 17560799905402381409 19422 9 17895762923101098726 200 152 16298102085930916880 20279233 1 17346604088466505172 20510252 161 18270120097914255001 20600515 1 18271536350679955116 20645476 183 18113900455115683339 20645477 56 18411699885454290008 20645477 70 16558477383713751556 20681677 155 18408322194476314050 21501502 16 18125718130661239796 21524375 3 18341892948863477679 22224240 67 18341619196739203721 23402539 116 18343013380960708093 23419403 2 17198312903678823087 23557571 272 18200035182813925856 23559900 14 18272654537547350148 23598288 3 18116728497822739435 23598291 2 17822860908533313422 23728640 28 18410011069590021083 2748010 2 18047761403595264013 34934 24 18187372085616285156 366044 4 18412826859134215377 4175511 318 18113333102915735981 465052 167 17823155543812097409 5706482 22 18411136927000494419 58051976 100 18409733980333582150 69090 78 18413386527368716645 7364860 26 17767403483522476679 74978 22 18336262465317627580 77492 1 17749106720724742156 81228 2 18124295349919510099 81539 233 18191020106689059431 90525 40 18187359900587831038 9709674 26 18343026592596712710 > 346.74 8.05 2.24 1.17 5.87 1.69 0.17 -2.37 -1.08 -2.79 0.24 0.5 0.21 -0.19 > 712.77 > 202.1 > 2 5 10 $$$$