44142450 -OEChem-05052415263D 64 68 0 0 0 0 0 0 0999 V2000 -5.6829 0.8738 -2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 0.7163 2.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -5.2836 -0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3179 -0.5509 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 2.3761 0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 -0.8099 -0.5744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 0.1838 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 0.8307 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 1.1602 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 2.2053 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 1.0348 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 0.3771 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -1.2225 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 3.1529 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 1.3135 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 3.6634 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 2.6795 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 0.9345 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 1.0146 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -1.9446 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -1.8653 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 0.8553 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 0.8941 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 0.8141 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -3.3093 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -3.2300 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 0.7937 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -3.9520 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 1.5868 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -0.3257 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.1214 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -0.0717 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8913 0.9800 -3.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 0.7438 3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -5.9609 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 -1.7793 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -0.6935 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 4.2191 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 3.9591 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 3.5906 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 4.4036 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 3.4268 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 0.9553 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 1.0961 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -1.4575 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -1.3171 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -3.8091 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -3.7251 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8202 0.6997 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 2.5077 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -0.9459 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5645 1.6766 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5779 0.9463 -4.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 0.1293 -3.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 1.9411 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 0.6551 4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 1.6989 3.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3262 -0.1129 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -7.0099 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -5.5731 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -5.9449 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5927 -2.0249 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -1.6860 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9640 -2.5927 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 33 1 0 0 0 0 2 24 1 0 0 0 0 2 34 1 0 0 0 0 3 28 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 30 1 0 0 0 0 6 32 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 14 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 12 37 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 22 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 42 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 44142450 > 1 > 2 9 5 10 6 4 8 3 7 1 > 46 1 -0.36 10 -0.15 11 0.05 12 -0.15 13 0.05 14 -0.15 16 0.26 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.16 31 -0.15 32 0.39 33 0.28 34 0.28 35 0.28 36 0.28 37 0.15 38 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.05 9 -0.2 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 7 8 9 10 rings 6 11 18 19 23 24 27 rings 6 13 20 21 25 26 28 rings 6 6 22 29 30 31 32 rings 6 8 10 12 14 15 17 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A18F7200000002 > 143.3789 > 45.766 > 10050765 1 18194120957076341696 10119406 146 18342181029669169366 10391435 84 18339916109441998912 10906281 52 17988096568244194028 11007060 377 18342447162605655145 11991303 11 18113619031863664615 12035758 1 18267889261930263627 12608794 3 18199208281050273257 12643181 29 18410008841519813546 12655364 131 17915196636408603339 13140716 1 18196656409125052096 13383668 90 16298393439643404875 13911987 19 18262785290689837997 14856354 85 16081091484889496449 14866123 147 18338801229182288323 15042514 8 18338519758404845640 15183329 4 18272079483880262318 15324884 4 17751065024635038837 15361156 5 18263089963180637180 15392192 29 18270976695698809180 15849732 13 17748826310952857452 15927050 60 18409441483965297170 16628084 112 18046898291436922694 18603816 31 17489293193055755654 19301676 85 18340764845961010662 19301679 30 17833840747476238698 19311894 1 18337952423353398195 19319366 153 17894631423047896570 19958102 18 18337103476365886428 21033648 29 18335965533071019725 21133665 82 18337955568087188214 22122407 14 15913332442162763672 22311459 1 18411702071983053204 23522609 53 17488763284038894448 23559900 14 18270108149863909128 23569917 315 18271810159461854807 23569943 247 17986107418671212030 23576562 1 17823129189070369637 283562 15 18270678645711002569 3178227 256 18336842930643821121 3383291 50 18410577275450230986 340366 18 18187084005037902372 4015057 19 17774147037106640064 4073 2 18340202008039715760 4408954 64 16013006568402873579 44802255 64 17676201347440303606 5104073 3 18197772405422691280 513202 73 17971763421850785211 563151 97 18195519303949370445 57527293 21 17317080080011365865 58260988 521 18041014933628684707 5912855 24 18049733111406770824 59755656 520 18412261753133689091 6669772 16 18339925913550232167 6691757 9 18342174488185615890 70251023 43 17472698503869343635 > 707.42 17.4 5.28 2.02 34.41 9.93 0.23 -2.56 0.67 -3.49 -0.77 -5.65 -0.39 1.25 > 1572.587 > 382.1 > 2 5 10 $$$$