46944229 -OEChem-05072417343D 48 51 0 0 0 0 0 0 0999 V2000 6.1851 0.1716 -0.0285 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 5.1200 0.8981 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 0.5473 1.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -0.7501 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 -0.8510 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -1.2813 0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -3.4183 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -2.4491 0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -2.0335 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -2.1705 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 -1.5011 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 -1.6050 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 0.6472 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 0.1023 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -0.2664 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -3.3393 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 2.1138 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -1.8552 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -0.6329 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -0.4722 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 -1.3406 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 -0.1185 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 2.9400 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 2.6741 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 1.6782 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 -2.0191 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 4.3265 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 4.0604 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 4.8867 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2625 -3.1640 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 0.6818 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 0.2639 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -4.2322 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -2.5273 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -0.3511 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 -1.6236 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 0.5595 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 -3.4470 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 2.5485 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 2.0653 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 2.3527 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 1.4416 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 2.1324 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 4.4972 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 5.9661 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2572 -2.8117 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -3.9565 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 -3.5625 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 46944229 > 0.8 > 1 28 17 10 3 25 7 13 21 27 8 26 18 9 6 23 11 4 29 14 22 5 2 19 15 24 12 20 16 > 42 1 1.2 10 0.14 11 0.05 12 0.15 13 -0.03 14 -0.18 15 -0.15 16 0.08 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 0.57 27 0.19 28 -0.15 29 -0.15 3 -0.65 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 -0.2 > 5 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 10 cation 5 6 7 9 10 16 rings 6 11 18 19 20 21 22 rings 6 17 23 24 27 28 29 rings 6 6 10 12 13 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4FE500000001 > 83.6119 > 45.803 > 10050765 1 18193275196195401646 102385 1 18050003294930934067 10411042 1 18337954618704360175 10439779 11 17545873833603718786 10670039 82 18408892824163615540 10937287 8 17977666407442475636 11059845 2 17759211048522864322 11621639 148 17979348986507861747 12236239 1 17458338680548370738 12788726 201 18260824899690459835 13383665 225 18265075585994619772 13402501 40 18272367615893056754 13965767 371 17534906273798492094 14068700 675 18261114126945671428 14394314 77 18266188412032400037 14466204 15 16246866695523770027 14955137 171 18192155017327168995 15198563 99 18411135823336545885 15419008 47 18059573629069720824 15439362 3 17834389400295225957 15961568 22 18340211889952420390 16087824 20 18337953386792447501 18608769 82 18413107247152020825 19427546 62 17616813232895537741 19611394 137 17899428755072351011 20238998 120 18341049709756016601 20587220 46 15326945453570907311 21033650 10 18189922871668718302 21049683 271 18116718624288486069 21133410 221 17483914446814307952 21304253 13 18341617066345519955 21796203 349 17901702498284329875 21859007 373 18201146682496856160 21927370 108 18264788691165463443 22122407 14 15357708474197631230 24771293 8 18057034920961124211 283562 15 18334858290723098523 350125 39 18410576210008008960 4197921 191 18259706723057630174 46194498 28 17988937660759401958 469060 322 18339374006289148721 550186 72 18409167701559583973 6677587 24 15076448808940319399 7808743 9 18265050241519491720 9849439 229 17905597805446072968 9981440 41 18191023404596202370 > 581.41 13.98 6.27 0.92 17.01 8.39 0.02 -4.37 -1.14 -9.55 0.08 0.91 0.25 0.82 > 1274.1 > 319.5 > 2 5 10 $$$$