21126024 -OEChem-03282408083D 23 23 0 1 0 0 0 0 0999 V2000 3.4594 2.5635 -1.0381 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.8941 0.7035 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -0.3586 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 0.9978 -1.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 0.9249 1.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -2.2430 -1.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 0.3385 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.5818 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -0.9260 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 1.3692 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 0.4138 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 1.1355 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -1.1599 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.1290 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 -0.0401 -0.9782 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3394 0.6964 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 -1.2708 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 0.9236 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 -1.7285 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.3548 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.2303 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -1.2869 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 0.7084 -2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 16 3 0 0 0 0 6 17 3 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 M END > 21126024 > 0.6 > 1 10 3 2 4 9 7 6 5 8 > 22 1 -0.11 10 -0.15 11 -0.07 12 0.11 13 0.11 14 0.08 15 0.62 16 0.49 17 0.36 18 0.15 19 0.15 2 -0.11 20 0.15 22 0.45 23 0.4 3 -0.53 4 -0.68 5 -0.56 6 -0.56 7 0.03 8 -0.18 9 -0.15 > 2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 7 9 10 12 13 14 rings > 17 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 01425B8800000001 > 34.4917 > 40.596 > 10498660 4 14273452548507723503 11578080 2 17985234457688404000 12553582 1 18121496852409580082 12824470 246 18200018664322291183 13538477 17 17988926665115473105 13760787 19 18200885057587947429 13764800 53 15502650447936268845 14022347 108 16271660996067416497 14115302 16 17775007847230893961 15279307 12 18201723920704444115 15342168 16 17824564068993245757 15375462 189 18343023280738648882 15842332 3 18343581849988977699 16752209 62 17346590902980437647 16945 1 18260831484328647496 1813 80 18052550863524945806 18186145 218 18333734645631563268 18522851 12 18342459214141521291 19422 9 18201158848794150333 19784866 34 18265625453694571264 20281475 54 18343293747682751954 20645476 183 18130796624883165849 21524375 3 17753047491043241936 21639500 275 18187648033238747048 2255824 54 18408890642103977002 22802520 49 17531802433576921212 232386 152 17346306077422703762 23559900 14 16415479312347082490 23566358 27 18336277785539935870 23598291 2 18343024410283665389 25 1 18187092788520029800 2748010 2 17899721208496172064 3268164 11 14707214326988600003 474 4 18262808496208733904 6049 1 17168429259555705093 633830 44 18336844081652585140 74978 22 17917702522440218793 77492 1 18202002114041018329 81228 2 14979132275246808195 > 340.04 7.83 2.6 1.47 2.32 0.9 -0.24 -0.06 -0.78 -3.03 -0.5 1.71 -0.02 -1.85 > 682.777 > 204.1 > 2 5 10 $$$$