16745545 -OEChem-04252403183D 50 52 0 1 0 0 0 0 0999 V2000 -0.4815 2.5249 2.6457 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 1.3395 -0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 -0.6938 -1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -0.1840 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 2.3172 1.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -0.5707 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3684 -1.1993 0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5222 -2.4845 1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 -0.6502 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 1.6475 -0.7917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1130 0.5120 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 0.3117 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 1.9092 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 0.9506 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 2.9230 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 1.6974 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 0.7099 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -0.4576 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -0.0760 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 0.1889 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 0.0014 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3648 -0.3696 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6452 -1.2187 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -0.6189 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.4010 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 -0.8971 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1873 -0.6794 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0576 -0.9274 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 -1.3831 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2030 -1.4434 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9228 -2.7785 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 2.7861 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 3.2297 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 3.7522 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 1.1923 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 -0.9718 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -0.0996 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 0.9043 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 -2.1251 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 -1.1269 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 -0.5935 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 -0.2340 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2053 -1.0787 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 -0.7063 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8858 -2.3367 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2725 -0.5619 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2109 -1.6422 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2590 -2.9779 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4874 -1.9503 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -3.6744 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 20 2 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 8 29 1 0 0 0 0 8 31 1 0 0 0 0 9 29 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 16745545 > 1 > 8 28 34 67 51 59 23 16 72 40 41 14 45 43 44 32 71 65 37 57 3 9 33 48 25 69 66 68 1 54 20 63 46 55 27 17 60 38 70 52 42 22 35 39 2 10 64 61 21 31 36 11 62 58 29 47 53 30 50 6 49 26 5 13 4 56 7 24 15 18 12 19 > 35 1 -0.11 10 0.4 11 0.49 12 0.01 13 0.49 16 0.12 17 -0.15 18 -0.07 19 0.05 2 -0.43 20 0.66 21 0.06 22 0.03 23 0.06 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.66 3 -0.15 30 0.28 31 0.28 35 0.15 36 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.43 9 -0.57 > 8.4 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 10 11 12 13 14 16 rings 6 22 24 25 26 27 28 rings 6 3 12 14 17 18 19 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00FF844900000008 > 91.9642 > 50.775 > 10 15 13901906708910328566 106641 1 17203608203164480234 10674148 151 16732980916374770100 11115154 58 16950282880141048509 11456790 92 18131081450419827259 12035758 1 16415478242304386776 12539745 222 18337953385368329244 12592606 108 18335138713395956763 12741549 16 18342174462880892929 12838862 33 16415480420902240833 13140716 1 17202760543728679636 13150687 139 11314308305177878408 13540713 5 16986294239191798844 13673619 4 17749388161172968468 13685833 64 18040716965782326166 14068700 675 18412826867772207848 14705955 166 15985107358010886130 14767858 380 12829205572692288462 14931854 50 13912319062830034258 15064981 194 10810216304139180166 15183329 4 16225763004136670217 15198563 99 15285350678740713855 15347590 135 17274818009788390914 15419008 145 17988929934181964249 15706992 2 12319453329170909842 15961568 22 9799701397925667915 16728300 4 18198054777398908254 17492 54 11818995175755147604 18393751 57 14836115555664921964 19301679 30 18059019359229613798 20105231 36 15213025955955488761 2026 5 18040712532944489579 20771845 65 18410291424382386848 21267235 1 18408041797578631558 21307412 95 16009044864593029458 21344244 181 16950286217546272250 21365058 113 17385445440055381148 21792934 111 17561079203089298593 22224240 67 14620791596089912164 23559900 14 17677618729740113405 23576562 1 12252771251660302803 24771293 8 15913322524423945185 2838139 119 11023818453715728066 3004659 81 14707205565634806199 3383291 50 18343585131286924406 3411729 13 16557617736845192000 34797466 226 17386007351444146749 4112364 45 12103553225750924091 4403749 210 11815596619388880084 45377200 153 17096095830941358075 484989 97 12830077515657675825 5104073 3 17345474976029880155 54039377 194 18261674780110265694 57527293 21 16414897743911321612 57527452 28 18113620062835345138 58260988 647 17821731615845165928 59682541 35 14405183989197687111 59755656 215 16081364172647735459 6058803 2 17055816402513357069 9689198 14 12175617387284242698 9896288 288 17701263512757678712 9953998 17 14908174261914834919 9962374 69 18341606070628323359 > 596.95 23.74 2.51 1.85 0.26 1.1 -0.05 -26.22 -8.02 -3.84 -1.02 -0.03 0.71 -2.21 > 1274.701 > 336.7 > 2 5 10 $$$$