68863377 -OEChem-05211314333D 60 63 0 0 0 0 0 0 0999 V2000 -4.5140 -5.8667 0.0635 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 1.7765 0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -0.8217 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 3.6137 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 1.8036 -0.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 -0.3973 -0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 -2.0194 0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 2.6039 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 2.6876 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 3.6332 1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 3.4962 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 2.5824 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 2.8097 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 3.5326 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 0.5072 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 2.1496 -2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 0.2257 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 -1.0914 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 1.1877 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -1.6220 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -1.4111 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 0.8407 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -0.4602 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -2.6206 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -3.9635 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -2.2455 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 -4.9311 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -3.2130 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 3.0865 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -4.5557 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5447 -1.3172 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 1.6078 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 1.8747 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 3.6325 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 4.6492 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 3.5049 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 2.7058 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 1.5779 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 2.5369 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 4.2901 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 2.7577 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 3.8163 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2388 4.3323 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 2.5714 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 3.6700 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 3.1604 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 1.4502 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 2.1026 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 2.1911 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -2.4249 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -4.2871 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -1.2085 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -5.9729 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -2.9044 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 3.6985 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 3.5523 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 3.0871 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 -1.5549 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 -0.5601 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -2.2293 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 68863377 > 1 > 1 28 11 35 37 4 21 24 15 29 23 39 14 19 3 13 16 41 12 6 31 18 30 10 22 5 26 38 34 9 8 36 27 2 40 25 32 17 33 7 20 > 32 1 -0.11 11 0.27 12 0.27 13 0.37 14 0.27 15 0.41 16 0.37 18 0.31 19 -0.15 2 -0.36 20 0.62 21 -0.15 22 0.08 23 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.11 31 0.28 4 -0.81 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 > 7.2 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 15 cation 3 6 7 20 cation 6 17 18 19 21 22 23 rings 6 24 25 26 27 28 30 rings 6 4 8 9 10 11 12 rings 6 6 7 15 17 18 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041AC59100000001 > 121.741 > 50.926 > 10050765 1 18410574024993307376 10074138 170 18194655160412445754 10411042 1 18121497118312592770 1100329 8 18411415077636055968 11227688 84 16392946723959016887 11578080 2 14543177121877936434 11991303 11 18187938226497987150 12107183 9 18263634070791226402 12788726 201 17975995463411723444 13540713 5 18187082893416390316 13590594 115 17977108178032756875 13692114 37 18270669883781786191 13835254 42 18196090177721086370 138480 1 16825869557449732339 140371 6 17826800540621837724 14790565 3 18338516322600327133 14863182 85 17903658292973070245 14866123 147 18338510846564562450 14955137 171 17690566707570660790 15400415 2 18267022748258699905 15475509 84 18193563487548214755 15775530 1 17986978291846156622 15927050 60 18196086647148160702 16993438 75 18335144198543551723 17138139 8 17840546459078340509 19301679 30 18266180715519713858 19319366 153 17983284942447564453 19427546 62 18266460901974138873 1979834 28 17829914052651960001 20028762 73 17910663277279801751 21049683 271 17396419880491972103 21133410 38 18127977404915083697 21304303 172 18411135883028464743 21344244 78 17905874130635391083 21583282 1 17460060451622629316 23559900 14 17329985214794731187 23845131 108 18267296543637836161 244849 19 17631746971690801102 24771293 8 16976453756821894080 283562 15 18046906254316689416 4403749 210 18335697183308325689 5104073 3 18336808850726855792 59755656 520 18268705005242950476 6442390 28 18123754153600818626 653340 110 18267579294109252368 6691757 9 17905291119712604498 79837 15 18340202986195247275 9777508 108 18412255142831121176 > 612.25 11.68 8.51 1.1 10.96 2.8 0.3 2.01 -2.31 -17.94 -0.9 -0.18 -1.07 -1.64 > 1302.89 > 351.3 > 2 5 10 $$$$