56951826 -OEChem-04262414083D 43 46 0 0 0 0 0 0 0999 V2000 -6.8543 0.6371 1.2236 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 1.8866 -0.3708 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 1.5151 1.0042 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -3.6510 0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -2.4827 -0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 2.5522 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 3.1630 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 1.7744 -1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -1.9572 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 0.6951 0.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -2.0063 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -3.1670 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -0.9410 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 -2.4151 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -3.5244 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 0.3354 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -1.3293 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 -0.2969 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 1.0192 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 1.4021 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -0.6480 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.9842 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 1.3407 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 0.3152 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 1.6289 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 0.7946 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 0.5157 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2147 0.8592 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 -2.7522 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -1.0508 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -3.0326 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -3.9866 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 -2.5596 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 -1.6575 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -2.7687 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -4.4832 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.1123 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -1.6652 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 3.0148 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 0.0402 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 2.3771 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 0.6016 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7798 0.0835 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 2 0 0 0 0 6 20 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 M END > 56951826 > 0.8 > 2 17 23 19 5 1 14 9 22 6 13 25 18 24 8 12 11 15 21 7 3 4 20 10 16 > 35 1 -0.06 10 -0.75 11 0.37 12 0.37 13 0.11 14 0.28 15 0.28 16 0.21 17 0.47 18 0.09 19 0.09 2 1.5 20 0.47 21 -0.15 22 -0.15 23 -0.02 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.1 3 -0.08 37 0.42 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.65 9 -0.84 > 5.2 > 12 1 1 hydrophobe 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 3 23 26 27 28 rings 6 13 16 17 18 19 20 rings 6 18 19 21 22 24 25 rings 6 4 9 11 12 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365041200000002 > 75.6232 > 60.94 > 10493431 412 18411139143319533749 108634 29 18341900684199889478 1100329 8 18337955709082747413 11421498 54 17202488797263994593 11578080 2 16844146043395711290 12035758 1 18408884052991376585 12156800 1 17974601226933375367 12166972 35 8069726496053002661 12236239 1 17418374670846016113 12788726 201 17346323635238766209 13140716 1 18268138937190965984 13402501 40 18408889546702654899 13583140 156 16950275208928329121 13726171 33 18120658191605283992 14765038 42 18272101482818965921 14787075 74 18272646827084424453 14790565 3 18340492144911278417 14840074 17 18187651301519267533 14931854 50 18195781146930973063 19591789 44 18194399996257469142 20642791 13 18122338244791782782 21033648 29 18263062393047787549 21197605 99 18341621473009027851 21236236 1 18339921640146799942 21279426 13 18412546522530034486 21521721 280 18411985762561567361 21623969 137 18335710425098109649 22182313 1 18058749012702954310 22224240 67 18410295813885669865 23227448 37 18336546113964352932 23559900 14 18342454847124852938 238 59 17686863195730334501 3178227 256 18409177601712084417 335352 9 18412827976242528470 3383291 50 18265612070814282850 350125 39 18338802346100008203 392239 28 18411145714846402283 404807 14 15117644219123790518 4058900 60 18190177889282875533 4093350 32 17060065800195569191 4258327 124 17678195956449891092 4340502 62 18411422795253930325 469060 322 16878216563209184295 5104073 3 18338223994847388904 5171179 24 17484510492867267600 5486654 2 18410015429124088845 59755656 215 18412267208116695294 6669772 16 18409730625632424974 > 550.56 12.24 3.87 1.14 3.37 3.3 -0.15 -6.14 1.32 0.53 0.65 1.24 -0.02 0.36 > 1164.112 > 312.6 > 2 5 10 $$$$