3712628 -OEChem-04262411493D 54 57 0 1 0 0 0 0 0999 V2000 -7.3439 -0.1326 0.0561 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 2.1979 0.2625 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 -1.9464 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 3.0767 -0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 2.0416 1.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 3.5094 -0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -1.5403 -0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 1.1024 -0.7503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -3.4386 -1.6465 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2381 -3.7863 0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5283 -4.2979 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -1.9530 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -2.2948 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -3.6714 -2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -4.6010 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -0.4710 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.8046 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -0.7955 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 0.2979 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 1.9307 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.6118 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 0.0080 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 2.6351 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 1.0295 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 2.3407 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 1.5563 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 0.6068 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 2.0162 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 0.1006 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 1.5101 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5835 0.5524 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -3.7454 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -3.9298 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 -4.2875 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -5.3427 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -1.3562 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -1.7959 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -2.1406 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -1.9271 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -3.0809 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -3.4032 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 -4.7257 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -4.2613 2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -4.5085 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -5.6623 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 0.3018 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -1.0059 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 3.6650 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8299 0.8018 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 3.1342 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 0.2363 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 2.7554 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 -0.6470 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 1.8715 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M END > 3712628 > 0.8 > 1 25 8 28 26 20 19 18 16 6 4 7 29 17 10 14 3 21 23 9 5 24 11 22 27 15 2 12 13 30 > 35 1 -0.11 12 0.37 13 0.37 16 0.11 17 0.21 18 0.47 19 0.09 2 1.45 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 4 -0.57 46 0.42 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.65 7 -0.84 8 -0.75 > 5.2 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 16 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 7 9 10 11 12 13 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0038A67400000001 > 82.6197 > 55.864 > 10074138 170 18120914347500968730 10090160 65 18411413986645388309 1100329 8 18267021846046035568 11115154 58 17265509810256083711 11421498 54 17560241319362482601 11488393 25 18126575509017824002 11578080 2 17271996851628911640 11719270 70 18408316679580400937 11991303 11 18189342427569565838 12160290 23 17980791511477663550 12440605 4 17544769279061949297 12553582 1 16754947758875824367 12788726 201 18050831506264168890 1361 2 18408886239520048601 13692114 37 18129085895948169870 14787075 74 18201716262651206929 14790565 3 18411136939601040572 14866123 147 18337101371890206074 14955137 171 17831005837649544586 15131766 46 15793721056318178476 15475509 84 17612325446936948515 16728300 4 17461695352113442096 17138139 8 17772159124752459535 17980427 23 12973886945058780429 18681886 176 18335135410471459584 19591789 44 18193839245965496518 20028762 73 18343582936589577015 20197701 30 18410571786181086128 21033648 29 18341032078314744096 21133410 62 18190154920357277991 21133410 90 16985200255967570747 21197605 99 18338523040440958867 21344244 181 17846513521108006414 21583282 1 17242748716817102036 22956985 138 17826508860281372314 23559900 14 17906164054155364801 3383291 50 18130227026753861750 4258327 124 17970358216231814252 474229 33 18412263943287734025 5486654 2 18341055206412374085 58260988 647 16629145177895433300 59755656 520 18336539508309952444 6669772 16 18201725029138251694 9709674 26 17978510828610487893 > 614.32 11.82 5.59 1.39 10.13 6.68 -0.08 -9.63 1.48 -1.44 -0.22 0.33 1.55 0.37 > 1308.802 > 347.8 > 2 5 10 $$$$