3349693 -OEChem-04252423253D 50 53 0 0 0 0 0 0 0999 V2000 -7.0355 -0.5218 -0.0530 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -2.0465 -0.3109 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 2.6105 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -2.6078 0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -1.7648 -1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 -3.3783 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 1.8425 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 3.2562 0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -0.9078 0.7604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 2.6749 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 2.2329 1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 2.7776 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 2.3454 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.8926 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -0.4238 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 3.3869 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 1.4139 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 0.4604 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 -1.4152 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 -0.9028 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 0.9351 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 -1.7918 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -1.6269 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 0.0473 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9397 -1.3136 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -0.6919 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -2.2417 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -0.3606 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 -1.9108 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 -0.9701 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 2.2547 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 3.6750 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 3.1990 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 1.5206 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 3.4787 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 1.8093 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 1.3552 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 2.7287 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 2.4322 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 4.0915 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 3.7925 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -0.1918 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 1.9914 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -2.8572 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 0.4181 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 -2.0029 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.2312 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -2.9701 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 0.3686 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 -2.3935 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 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 23 1 0 0 0 0 3 17 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 16 1 0 0 0 0 9 15 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 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 22 2 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 M END > 3349693 > 0.8 > 2 7 6 11 19 8 12 15 16 5 18 17 3 9 10 4 1 14 13 > 39 1 -0.11 10 0.37 11 0.37 12 0.27 13 0.27 14 0.11 15 0.21 16 0.27 17 0.47 18 0.09 19 0.47 2 1.45 20 0.09 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 4 -0.57 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.84 8 -0.81 9 -0.75 > 5.2 > 12 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 17 18 19 20 rings 6 18 20 21 22 24 25 rings 6 23 26 27 28 29 30 rings 6 7 8 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00331CBD00000002 > 80.8341 > 60.941 > 10190108 129 18191329129259303867 104564 63 18341891879453654673 10688039 33 18260831514314381725 11135609 187 17900551378335851836 11421498 54 13479672249358935903 11513181 2 17987513711054124527 11578080 2 13263545732833357348 12156800 1 18124628347139489645 12293681 4 18188780551279126619 12422481 6 18128279829755782067 12522641 33 17903071137455381029 12788726 201 18411976936387826490 13140716 1 17977935014823482568 13402501 40 18408600383914014279 14028597 1 17532070800824894896 14068700 675 17561361812301229345 14464042 87 18343305868106594747 14790565 3 18409452475038892660 14931854 50 18265878195635010205 15276724 80 18412265051500092412 15484559 13 14601349344351105366 16087824 20 18409450250715903397 16752209 62 18341885265024618994 17138139 8 17625498391529529765 18603816 31 15267345102947911454 19591789 44 18410291389483948200 21236236 1 18341050722566276144 21641784 216 18261406537252288556 221357 26 18411978074437946039 23559900 14 18336822112472697593 24893992 56 18261672663092113875 25147074 1 18187928323395262994 3004659 81 18260263087723640032 3027735 51 18270686367803263571 329604 57 18408323293771709252 335352 9 18410575127650091295 338550 245 18335146366716338124 350125 39 18411982442372382208 38695281 34 17690002236888067713 469060 322 17167864132143477580 5104073 3 18340758244669201008 5171179 24 17774139315029774625 58260988 647 14635970273113461448 > 588.76 12.95 4.04 1.07 0.17 2.19 -0.02 -4.69 -1.32 -2.23 0.28 -0.58 0.2 -0.14 > 1257.323 > 332.8 > 2 5 10 $$$$