1423426 -OEChem-04252410513D 61 65 0 0 0 0 0 0 0999 V2000 -2.8998 6.0263 -0.3772 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 2.6205 -0.1433 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 -3.2208 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.9009 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 3.3979 0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 2.1967 -1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -0.9080 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -1.7754 -0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.2931 0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -0.5968 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -1.0396 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -1.6440 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -2.0868 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -0.9497 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 0.0474 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -2.2712 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -1.7331 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -2.4198 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 -0.0509 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 -1.3514 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -3.6519 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -1.5732 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.5101 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9037 -3.8083 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -2.7393 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0452 3.5573 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9113 -1.5245 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 4.4910 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 3.3384 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 -0.7553 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4745 -2.2482 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 5.2299 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 4.0775 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 5.0232 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0729 -0.7086 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8548 -2.2014 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6539 -1.4316 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 0.3929 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 -0.5775 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -1.3162 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -0.0668 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -2.6171 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -1.3526 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -2.1112 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -3.0863 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -1.8380 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 1.2589 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -4.5021 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -1.4508 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7354 -0.6906 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -4.7649 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 -2.8630 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 4.6607 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 2.6006 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 -0.1851 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 -2.8711 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 5.9617 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 3.9027 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6952 -0.1091 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3081 -2.7675 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7286 -1.3960 -0.1343 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 3 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 > 1423426 > 1 > 1 7 9 8 6 3 5 2 4 > 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 > 0 > 1 > 0 > 1 > 3 > 0015B84200000001 > 108.8705 > 66.018 > 10411042 1 18339642231682790074 11331351 85 18411699872637856423 11578080 2 16696621102907152914 11991303 11 17612323952651611678 12166972 35 18343866641260884907 12741549 16 17894621553291567510 13347071 3 18267866073929742521 13383668 254 15768336455305995410 13590594 115 18409172086984346265 14040222 275 18338818757138807263 14790565 3 16536797599763508206 15021287 119 18342175575298164399 15082195 135 17908124818791219575 15264996 19 17973170534566674948 15347591 1 18122626043126781390 15400415 2 17257652752189061697 15419008 47 17967244291890113223 15420108 30 17330255686539853592 15483637 11 18265893545458254837 15840311 113 17561080341482667098 16993438 75 17975703788162192817 18365409 1 17975699381320311245 19301679 30 18337101277511897010 19302320 297 18269293317838111305 249057 25 17917160459292806891 3103668 31 18190459360043844429 397830 11 17752212936296402267 4015057 19 18263640826816987019 4066623 53 18335145284368554276 4144715 1 18187931737599007299 4461854 278 17692263932765456009 4625314 4 18337105783581748295 4760202 170 18338220636731615477 58902169 19 18201431537349676167 59520647 119 18192430762770326349 59520757 100 17902790765107975572 68570916 9 18126570253265224527 > 732.81 18.33 8.26 1.16 30.14 16.3 0.11 -25.59 -2.71 0.35 1.22 0.58 0.22 0.65 > 1580.745 > 407.7 > 2 5 10 $$$$