72676344 -OEChem-05092411543D 62 65 0 1 0 0 0 0 0999 V2000 1.7929 -5.2127 -1.9439 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 1.1426 0.8712 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.6000 2.1438 1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1104 -3.0182 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 3.2376 -0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 1.0052 0.3689 N 0 0 2 0 0 0 0 0 0 0 0 0 4.2031 1.1297 -0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 0.0576 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 -0.2288 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5686 1.5744 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 0.2004 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 0.4810 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 2.3098 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 1.5677 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 2.1633 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.5843 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -1.3145 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 1.8898 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -0.5268 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 2.2289 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 1.4148 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 2.0053 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -2.0156 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 3.4130 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 1.3551 -1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3927 1.4903 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -1.9600 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -2.7521 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 -2.5543 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -4.1384 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -3.9407 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -4.7326 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -0.5511 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 2.1109 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0461 0.0409 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 -0.3254 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 2.0407 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 3.3993 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 2.6796 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0504 2.8747 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1277 1.2439 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1610 2.1060 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -2.0975 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.9518 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 0.1354 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 3.3088 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -2.4987 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5867 -1.3662 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5193 3.8182 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 3.7822 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 3.8780 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 1.6690 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 0.2716 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 1.7390 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0432 1.8348 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5055 0.4018 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7711 1.9232 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 -2.2907 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 -1.9559 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -3.4707 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -4.4032 2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -5.8112 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 4 23 1 0 0 0 0 4 60 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 19 1 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 72676344 > 1 > 1 31 15 34 19 21 5 8 32 9 18 30 16 17 25 4 6 26 12 24 3 28 14 11 13 27 2 33 29 23 10 7 22 20 > 31 1 -0.11 10 0.22 11 -0.14 15 0.41 16 -0.14 18 0.19 19 0.31 2 0.37 20 -0.15 21 0.4 22 0.54 23 0.28 28 -0.15 29 -0.15 3 -0.5 30 0.11 31 -0.15 32 -0.15 4 -0.68 45 0.37 46 0.15 5 -0.57 58 0.15 59 0.15 6 -0.6 60 0.4 61 0.15 62 0.15 7 -0.65 8 -0.62 9 0.41 > 9.4 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 10 12 13 14 rings 4 18 24 25 26 hydrophobe 5 6 9 11 15 16 rings 6 27 28 29 30 31 32 rings 6 8 11 16 19 20 21 rings > 32 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0454F3F800000001 > 107.2165 > 55.902 > 102385 1 17688025315292634188 11007060 377 18117843424520846344 11135926 11 18410854339717035429 11578080 2 17387398065700965015 11991303 11 18041566948458207198 12293681 160 18131068238351838584 12553582 1 17689441482079380243 12788726 201 17759790842641953962 13140716 1 18410571781859713025 13540713 5 17771064891830167033 14659021 117 17767952496375743662 14725015 67 18050287265183111931 14790565 3 18408041836075367344 14844126 61 18051129496038771690 15042514 8 17831867115540475594 15439362 3 18193554463643123493 15664445 248 17907016175329872302 15927050 60 18411980235445000823 19301679 30 17542508688352003410 20554085 129 18200576043613511384 20642791 35 18195258710533492250 21033648 29 18268699675294759024 21133665 82 18408603691619282126 21236236 1 18338800129575227497 21796203 349 17404055546534544219 21859007 373 18041541599694270996 23559900 14 18197209248387705515 283562 15 18194681695242567851 3383291 50 18266740380250194634 38695281 34 18409165511146699234 4017518 198 18343306968763383494 4058900 60 18187934928248011616 5085150 59 18340195384604351634 5265222 85 18263092157461033060 5385378 56 18338807693197583753 563151 97 18335691759048954287 59755656 215 18339364067825074236 6669772 16 18341336604490857838 6691757 9 18341901839878661432 6898599 12 18046077218476464996 9981440 41 18334019405741187483 > 635.79 13.7 6.51 1.35 10.14 9.85 0 -16.94 2.22 3.21 1.04 -0.78 1.03 0.78 > 1331.647 > 367.6 > 2 5 10 $$$$