51361564 -OEChem-04182401483D 67 70 0 1 0 0 0 0 0999 V2000 -2.2390 4.9086 -1.4979 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -0.8692 0.4163 S 0 0 2 0 0 0 0 0 0 0 0 0 5.2985 -1.7556 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 3.1054 -1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -2.9077 1.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -0.8500 0.2587 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.6757 -1.9676 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4691 -0.1516 0.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 -0.9384 -1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 0.3585 0.5284 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9121 -0.1562 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -2.0418 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -1.5448 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.3717 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 -1.7290 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 0.5041 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -2.2601 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -1.5112 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 2.1766 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -1.3401 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -1.2872 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -3.2411 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 -2.6284 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -1.1652 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 1.9407 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -2.1861 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 -1.6415 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -0.2129 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 2.6105 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 2.6607 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0484 -0.0212 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 4.0000 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 4.0503 1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 4.7200 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 0.7795 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -2.8162 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -2.4641 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 2.1032 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 0.9228 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 -3.3430 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 2.7364 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 1.5811 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -1.7909 -3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.2677 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 -1.7027 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 -1.7855 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 -0.2055 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2207 -1.5265 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 -3.7801 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -3.6268 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9166 -3.5453 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 -3.4224 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -3.1071 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -0.6104 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 -1.8775 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1643 -0.9255 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 -2.1995 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 0.2843 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 0.5652 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 2.0510 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 2.1589 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9970 -0.5685 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1249 0.7530 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9345 0.4713 -2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 3.6262 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 4.6106 2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 5.8030 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 4 19 1 0 0 0 0 4 65 1 0 0 0 0 5 26 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 51361564 > 1 > 1 32 38 54 14 51 36 53 44 39 45 48 37 33 30 2 22 42 52 15 19 26 34 29 55 27 21 46 31 16 7 43 6 25 4 47 8 40 20 50 17 35 13 28 12 11 41 24 49 18 10 23 9 3 5 > 35 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.4 19 0.28 2 0.37 23 0.3 24 0.3 26 0.54 27 0.27 28 0.27 29 -0.15 3 -0.5 30 -0.15 31 0.27 32 0.11 33 -0.15 34 -0.15 4 -0.68 40 0.15 5 -0.57 6 -0.6 60 0.15 61 0.15 65 0.4 66 0.15 67 0.15 7 -0.66 8 -0.62 9 -0.81 > 8.8 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 1 9 cation 4 15 20 21 22 hydrophobe 5 6 10 11 12 13 rings 6 25 29 30 32 33 34 rings 6 7 9 23 24 27 28 rings 6 8 11 13 16 17 18 rings > 34 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 030FB71C00000001 > 112.1364 > 55.901 > 10675989 125 18334574663835487994 11115154 58 18201712930605625313 11331351 85 17703799098256252203 11991303 11 17904213533143567053 12788726 201 18264199219366775043 13140716 1 18337687368252659138 13636023 20 18267290118288023667 13690498 29 18058743399070084774 13757389 114 17692558627872452076 13782708 43 17274547512526627206 13911987 19 17615152283127095748 14068700 675 18409162182657886236 14294032 229 18121790421771505793 14347332 77 18198906911969467874 14508225 48 18341900692225360384 14556957 393 18264794132682851148 14931854 50 18264189354622883751 15081414 286 18195255626894420361 15183329 4 18334294249521027311 15198563 99 18341898424546438757 15210252 30 17896031199728231565 16988056 13 18193826262306436165 16994733 274 15719387296805403671 17909252 39 18343584027843553230 18365409 1 18053107211739574109 19301676 85 16326557124799686486 19311894 1 17836658426879590932 20642791 105 18191286200992569504 20775438 99 17623540435797343663 21641784 216 18188779344361180676 21703447 108 18341609339646918752 23536364 44 18338224960956632301 23559900 14 18336829792475836962 23929065 36 18195503936386814410 24771750 20 17325499194415450589 283562 15 18337958887548431618 3493558 16 17822010964212068949 350125 39 18120118107777950840 4066623 53 18337379492080831357 4353968 344 18270979985870780836 437815 12 18272083903554649151 4403749 210 9439109937083888515 5080951 261 17629466515375593010 5081480 168 18267881651833829097 508180 173 18411692176663104193 70251023 43 18342463625394713826 > 671.96 13.34 6.02 1.83 2.7 8.69 0.26 -12.85 8.48 2.93 -0.45 -0.1 0.28 1.02 > 1403.312 > 389.3 > 2 5 10 $$$$