1423427 -OEChem-05112421283D 61 65 0 0 0 0 0 0 0999 V2000 -2.8985 6.0265 -0.3783 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 2.6201 -0.1427 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -3.2209 -0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 0.9002 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 3.3974 0.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 2.1966 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -0.9080 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -1.7751 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.2928 0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -0.5969 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.0393 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -1.6440 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -2.0864 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -0.9499 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 0.0470 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -2.2714 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -1.7325 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -2.4203 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -0.0515 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -1.3520 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 -3.6524 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 -1.5727 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 -1.5110 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -3.8090 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -2.7402 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 3.5572 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 -1.5238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 4.4906 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 3.3389 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 -0.7545 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4750 -2.2477 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 5.2302 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 4.0786 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 5.0244 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0731 -0.7083 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8553 -2.2014 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6543 -1.4315 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 0.3929 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -0.5778 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -1.3158 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -0.0664 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -2.6171 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 -1.3525 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 -2.1105 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 -3.0860 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 -1.8372 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 1.2587 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 -4.5024 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -1.4504 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 -0.6916 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 -4.7656 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7652 -2.8641 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 4.6597 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 2.6013 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 -0.1843 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8838 -2.8706 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 5.9620 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 3.9042 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6953 -0.1089 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3089 -2.7676 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7291 -1.3963 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 33 2 0 0 0 0 29 54 1 0 0 0 0 30 35 1 0 0 0 0 30 55 1 0 0 0 0 31 36 2 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 1423427 > 1 > 1 7 3 8 9 2 4 6 13 5 12 11 10 > 53 1 -0.11 10 0.37 11 0.37 12 0.37 13 0.37 14 0.11 15 0.21 16 0.47 17 -0.05 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 0.03 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.15 47 0.42 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.84 8 -0.84 9 -0.75 > 7.2 > 13 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 6 14 15 16 18 19 20 rings 6 18 20 21 23 24 25 rings 6 26 28 29 32 33 34 rings 6 27 30 31 35 36 37 rings 6 7 8 10 11 12 13 rings > 37 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0015B84300000001 > 108.8727 > 66.018 > 10411042 1 18339642231682790074 11331351 85 18411699872637856423 11578080 2 16696621107191577202 11991303 11 17612323952656886430 12166972 35 18343866641255610155 12741549 16 17894621553291574014 13347071 3 18267866073929742521 13383668 254 15768336451000524066 13590594 115 18409172086984346265 14040222 275 18338818757138807263 14790565 3 16536797599763508206 15021287 119 18342175575298164399 15082195 135 17907843343814508911 15264996 19 17973170534566674948 15347591 1 18050568449088853454 15400415 2 17257652752189061697 15419008 47 17967245391396472735 15420108 30 17330255686539847096 15483637 11 18265893545452980085 15840311 113 17561080341482667098 16993438 75 17975703788162192817 18365409 1 17975699381325579501 19301679 30 18337101277511897010 19302320 297 18269293322133065601 249057 25 17917161558804434667 3103668 31 18190459360043831453 397830 11 17752212936301677011 4015057 19 18263640826816987019 4066623 53 18335145284368554276 4144715 1 18187931737599013795 4461854 278 17692263932770730777 4625314 4 18337105783581748303 4760202 170 18338220636726334221 58902169 19 18201431537349676167 59520647 119 18192430762780875853 59520757 100 17902790765107975572 68570916 9 18126570257560198327 > 732.81 18.33 8.26 1.16 30.16 16.3 0.11 -25.59 -2.71 0.34 1.23 0.58 0.22 0.65 > 1580.837 > 407.8 > 2 5 10 $$$$