25237217 -OEChem-04242404213D 49 50 0 0 0 0 0 0 0999 V2000 -3.8131 -1.2248 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 0.3177 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -1.7446 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 0.8899 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 0.4510 -0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 0.6111 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 0.5640 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3541 -0.1652 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0658 -0.1495 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.0425 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -0.0209 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 1.3812 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 1.0994 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 0.6315 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 0.5661 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 -0.4690 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -0.2025 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 2.1346 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 1.8679 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -0.6394 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 1.6856 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -2.7298 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 -3.8117 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 1.6448 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 1.5704 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 0.0170 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 -0.7504 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0903 0.5400 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8770 0.5828 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2223 -0.7144 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 -1.9388 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0306 -1.3597 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 1.8766 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 2.4343 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 1.0340 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -1.0168 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 3.1542 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 2.6888 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 -1.1237 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8319 -0.4335 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 -1.3598 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 1.3266 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1977 1.9512 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 2.5944 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 -2.2869 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -3.1616 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -4.2767 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5831 -3.3930 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -4.5861 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 33 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 25237217 > 1 > 1 15 23 11 12 21 13 6 16 9 20 7 8 17 2 19 5 3 14 22 10 4 18 > 21 1 -0.57 11 0.57 12 0.3 13 0.09 14 0.28 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 22 0.28 3 -0.36 33 0.37 34 0.06 36 0.15 37 0.15 38 0.15 4 -0.37 5 -0.51 6 0.06 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 14 20 21 hydrophobe 5 6 7 8 9 10 rings 6 13 15 16 17 18 19 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 018116E100000001 > 63.4047 > 40.606 > 10763959 59 10879994644579058707 11315181 36 17775286102000412737 11719270 70 18408600375197543906 11963148 33 18261104197282943994 12166972 35 11530480034386494670 12236239 1 17489592255401374637 12516196 113 17917713513208969905 12596602 18 17489873721708802419 13073987 5 18340492166981687641 13533116 47 18342177734885544427 13668630 136 15574712495475403353 13955234 65 18412824715597830088 14251764 18 18271526489524175093 14849402 71 18058447788802862192 14863182 85 18410300186083451166 15250474 111 18129653223180473055 15537594 2 18272367581564934687 15849732 13 13334733544607114200 17492 89 18121777227953433314 17844677 252 16950568796567519717 18335252 114 9511464403022838738 19377110 9 18130788923547992065 20645477 70 18334294245389109543 20735858 18 18411411818098165664 20771845 171 17749402451589718766 21150785 3 13840269182780054240 21267235 1 18341052922433401318 21315763 178 18202562874114857245 21521721 280 18270680986879304392 21623969 137 18259990374849673427 22224240 67 18341888636996004496 22956985 138 17754726140810372258 23559900 14 18337948021323441817 29717793 49 13190058687421121912 3178227 256 18411699915856723408 3663271 9 18131637760063677683 4073 2 18263931097844028187 4093350 32 17132120109058516414 42630746 31 18413671301471115518 4340502 62 18411418410577708750 46194498 28 17458348549902585389 465052 167 17749103384057509832 5104073 3 18198909106591871945 5758199 1 18272651294383188360 58260988 393 16773516582255823040 59682541 35 18272645788361527528 59755656 215 18408323280834020996 59755656 520 11887672866860521437 > 445.76 20.03 2.59 0.98 21.94 2.7 0.25 1.09 5.45 -4.74 0.07 0.63 0.05 -0.21 > 915.379 > 258.2 > 2 5 10 $$$$