3024115 -OEChem-04252409273D 46 47 0 0 0 0 0 0 0999 V2000 -2.0124 -1.4824 -0.6964 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 -0.7350 -1.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -2.6448 -1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -1.6116 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 -0.8103 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -2.2889 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.0182 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 -0.3479 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 1.5512 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 -2.9832 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 0.0899 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 2.3751 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.4789 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 1.9267 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -2.3469 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 -2.9293 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -0.3582 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 1.5814 1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 3.6717 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 2.3791 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 0.5502 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 1.9162 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -2.8670 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -2.4526 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 2.1430 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 0.8397 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 -4.0356 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 2.6430 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 2.9948 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -1.2989 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -2.4631 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -2.8744 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -3.4989 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -1.9221 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 -3.4752 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -1.3930 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 1.3040 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 0.6680 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 2.1759 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 4.3885 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 3.5633 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 4.1508 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 3.4514 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1105 0.1924 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 2.6229 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 -0.5894 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 46 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 3024115 > 0.8 > 1 4 2 3 > 20 1 1.49 14 -0.15 17 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.65 36 0.15 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.14 6 0.14 7 -0.14 8 -0.01 9 0.14 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 15 16 hydrophobe 3 12 18 19 hydrophobe 4 1 2 3 4 anion 6 11 13 17 20 21 22 rings 6 5 7 8 11 13 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002E24F300000001 > 101.6882 > 40.678 > 108231 29 17833547182086558751 10967382 1 18122624955428397652 1100329 8 18047752598997131898 12035759 4 18340469111169682813 12553582 1 17835809968532400644 12633257 1 17180550082799570185 12788726 201 18266739280247533984 13027679 85 17328311749279500133 13140716 1 18265897036838820489 13172582 1 17475507283795120335 13544592 271 16974189866237439944 13583140 156 17680435442328288657 13965767 371 16831195621549333227 14178342 30 18339629058695930856 14787075 74 17903350760123897487 14955137 171 17761222007423628258 15420108 30 17838888235870396408 16945 1 18193554471979408852 18981168 100 16486959696422839450 19591789 44 18051143484182531276 20510252 161 18268709600631369968 20600515 1 17542470153314793704 20775438 99 15678545232865300598 21524375 3 18341338803187175652 21731228 192 18338248110577325312 2334 1 18338234980904603428 23419403 2 15604473225981376556 23558518 356 18410018770819388452 2748010 2 18410291449697893348 283562 15 18266454484954823405 352729 6 18119248613128252550 394222 165 17387381688710986130 57003041 12 18411428327256262240 58807428 26 18336540534933957576 5939293 188 17402340269608300489 6438718 38 17843991318527001297 81228 2 18122065570324387452 8809292 202 17828762086408548278 9709674 26 18123189263108228460 > 438.99 5.35 4.32 1.41 1.5 0.68 -0.42 -3.38 -0.41 -0.44 -1.06 -0.8 0.75 -1.57 > 922.376 > 249.5 > 2 5 10 $$$$