53301256 -OEChem-04252405363D 60 63 0 1 0 0 0 0 0999 V2000 0.5073 -2.2762 2.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.3903 2.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 0.8495 -2.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 -0.2572 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 5.0990 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -1.1188 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -1.4329 -2.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -0.8151 -1.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.3503 0.9943 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3367 -1.1736 -0.3218 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6092 -0.5008 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.9357 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 1.0985 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 -0.5677 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.9784 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 1.4874 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 0.4906 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -1.8858 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -1.0824 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 -0.3427 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 2.0837 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 2.8342 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 -0.4779 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -0.8441 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -2.5862 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 3.4202 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 3.7969 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -2.9968 2.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5086 -1.6556 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -4.4109 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5345 0.1123 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 6.0274 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -0.2203 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -2.2493 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.4275 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 0.3324 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -2.6078 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -1.4604 -3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -1.3786 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 -0.0704 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 1.8200 2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 3.1472 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.9519 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -3.0639 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 -3.3926 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 4.1091 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 -2.5012 3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4074 -3.0167 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -4.4062 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -4.9126 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 -4.9918 3.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 -0.6849 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 0.2516 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 1.0694 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 6.0938 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5662 5.8027 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 7.0143 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -0.7316 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 0.6517 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.1159 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 18 25 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 53301256 > 1 > 1 12 9 14 27 19 18 17 13 5 25 23 22 10 24 15 11 3 20 21 7 2 8 16 6 26 4 > 38 1 -0.43 10 0.44 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 0.66 16 0.09 17 0.54 18 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.06 26 -0.15 27 0.08 28 0.28 29 0.66 3 -0.57 31 0.28 32 0.28 33 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.36 6 -0.43 7 -0.57 8 -0.66 9 0.2 > 9.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 9 10 11 12 14 rings 6 12 14 19 20 23 24 rings 6 13 16 21 22 26 27 rings 6 8 9 10 13 16 17 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500800000001 > 107.1541 > 45.978 > 10930396 42 18199162085204482834 11297750 10 17323554102780345898 11421498 54 18115029571990090459 11578080 2 17130137607529906048 11582403 64 17690823980063721541 12156800 1 17693925302864809627 12160290 23 17338133227463787377 12788726 201 18049727317026058700 13004483 165 18058167215531250710 13149001 5 18117290348380551914 14028597 1 17970637285598889002 15439362 3 18057321905917353069 15664445 248 18412818084436967106 15775530 1 17685227457309408970 17980427 26 17901916923772311718 1813 80 18272081661107174515 21033648 29 17130689593117798123 22149856 69 17131827734436250415 23419403 2 17901977409796981770 23559900 14 17917985110309565271 376196 1 17908130337497173097 550186 7 16890890869385192065 57527452 28 16950557771359739946 6086070 43 18193254349114419085 70251023 43 18123474878028172310 9981440 41 17406828961225215633 > 633.06 7.45 5.53 2.96 12.23 9.13 -0.92 -3.09 3.55 -5.34 -3.66 -1.74 -3.1 -0.07 > 1376.765 > 346.1 > 2 5 10 $$$$