70324810 -OEChem-05042406233D 67 69 0 0 0 0 0 0 0999 V2000 -12.2937 -1.3000 0.6769 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 -2.2842 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 3.3139 -0.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0636 0.7954 1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -0.6836 1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 1.3363 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 1.0526 0.3451 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1223 -0.8314 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -2.8840 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -1.9276 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 -4.2109 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1364 -3.1157 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -1.9672 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 0.7894 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 0.5321 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 0.3084 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 1.5207 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5385 -0.8188 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 1.7173 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 1.7098 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 0.3332 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -1.2073 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 2.1738 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 0.7971 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 -0.4672 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.2116 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7353 0.7397 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 2.7167 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -1.6132 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 0.6442 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -2.8166 2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 1.9357 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 2.9242 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1617 -0.1997 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4870 -0.9286 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6540 -0.2963 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -2.3113 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -0.9401 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -1.7908 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -4.7742 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -4.0764 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8172 -4.8362 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -3.5732 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6612 -2.1713 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8455 -3.7658 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -0.5689 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 2.0745 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -0.3780 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2091 -2.0858 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 0.4240 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 2.8866 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 0.4424 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3881 -0.0071 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5629 3.5357 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -0.9985 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -2.0160 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 -2.4663 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 1.2925 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -3.8122 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -2.5298 3.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3692 2.0990 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9296 3.8559 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3730 -1.6602 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6957 -0.9577 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3520 -1.9657 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8408 0.7277 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4979 -0.2924 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 26 2 0 0 0 0 4 34 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 6 50 1 0 0 0 0 7 16 2 0 0 0 0 7 30 1 0 0 0 0 8 25 1 0 0 0 0 8 34 1 0 0 0 0 8 63 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 31 2 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 27 2 0 0 0 0 16 18 1 0 0 0 0 17 28 2 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 27 32 1 0 0 0 0 27 53 1 0 0 0 0 28 33 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 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 70324810 > 1.2 > 1 58 36 28 5 60 23 34 59 64 30 11 2 20 45 55 48 14 52 18 53 27 44 22 56 49 42 51 7 19 63 39 24 57 33 17 35 29 43 6 46 15 4 62 38 54 10 13 61 25 37 26 47 50 12 16 40 3 32 21 8 31 41 9 > 47 1 -0.23 13 0.18 15 0.1 16 0.31 17 0.12 18 -0.14 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.54 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.16 31 -0.3 32 -0.15 33 -0.15 34 0.57 35 0.06 36 0.23 4 -0.57 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.37 7 -0.62 8 -0.55 9 0.28 > 12 > 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 6 14 19 20 21 23 24 rings 6 15 17 27 28 32 33 rings 6 7 16 18 22 25 30 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 0431124A00000001 > 138.0504 > 65.974 > 10168742 298 15719393928604635043 10533779 47 18334024891633002667 10580692 12 18411419518711211841 11181472 205 18413114952535288225 11607047 141 16988848251244186140 12144603 126 18270401710219201021 12522641 24 18060135461872767584 12664476 115 11455895758802202050 12728208 25 18412263956963882091 13533116 47 18272366478106544424 1361 2 18410569592307658634 13617811 41 16081088169142809796 14202775 3 18114187493489534091 15001296 14 18335128817902135050 15145344 10 17386552589158855835 15328684 2 17417824902431609171 15392192 104 17846500365560089143 1577012 14 17988357161263465407 19301679 30 18341333297234417348 19315958 150 18412826923131716877 19841028 212 18408885135539542899 20554085 129 15913329096082383607 20578428 11 18341341076364235404 21049683 118 12679168394068757892 21362035 124 17559968618572429473 21362267 313 18060147497262713249 21362857 166 13912589529536456576 21781051 124 16371021714818415353 25269216 80 16950564342179570476 3918712 181 9510872896260225202 57828716 16 17417819396009345880 59521099 67 11169903997479267622 9831232 110 18265893567117370182 9937071 3 18186806907428886091 > 709.27 34.03 3.93 1.52 93.43 1.96 0.05 15.67 11.1 -12.52 -0.83 -1.28 0.93 0.53 > 1492.215 > 407 > 2 5 10 $$$$