10193464 -OEChem-05052407163D 44 48 0 0 0 0 0 0 0999 V2000 6.4395 1.1069 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3835 1.7086 0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 0.3339 -0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -0.0266 0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 -0.4498 -0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 -1.7374 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -1.3691 0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -2.9841 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 2.7077 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 4.1668 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 3.3893 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 0.3434 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 1.7431 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 -0.4870 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 1.8501 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -0.2826 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.1343 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 -0.9633 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -1.3382 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -1.7521 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 0.8011 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 0.3584 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 -2.2533 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6644 -2.9838 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 -1.7477 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 2.4810 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 4.8848 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 4.4623 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 3.1632 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 3.5830 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3563 1.9629 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 2.2880 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 2.2143 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 -0.1718 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -1.5518 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 2.8952 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 1.4831 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -0.6759 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 -0.8062 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 1.7997 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 1.0103 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -3.3040 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -3.8878 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 -2.3912 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 5 12 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 17 2 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 10193464 > 0.8 > 1 23 14 28 24 7 19 25 21 5 9 15 11 3 8 2 27 13 10 12 29 20 6 17 26 18 4 16 22 > 36 1 -0.56 10 -0.2 11 -0.2 12 0.72 13 0.37 14 0.37 15 0.28 16 0.28 17 0.49 18 -0.2 19 0.36 2 -0.67 20 -0.05 21 -0.14 22 -0.11 23 -0.15 24 0.14 25 0.16 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.79 30 0.1 31 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 0.77 7 -0.65 8 -0.71 9 0.07 > 5.8 > 10 1 1 acceptor 1 2 donor 1 4 acceptor 1 8 acceptor 3 3 7 17 cation 4 2 4 5 12 cation 5 6 8 18 20 24 rings 6 1 3 13 14 15 16 rings 6 4 5 12 19 23 25 rings 6 6 7 17 18 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009B8A3800000001 > 69.2513 > 50.882 > 100830 39 18410854344112541184 10087517 78 18411415150412915380 10411042 1 17834115625536273563 10670039 82 18410007732642700280 10951579 204 18268730342057526588 12107183 9 17903912262884200506 12390115 104 18339934718485883004 12596602 18 17096085925644070072 12838862 33 18337094706354345525 13140716 1 17974014151816153874 14251764 38 18411423942480203484 14251764 75 17767413383591867553 14394314 77 18341055104520563129 14466204 15 18410571760844111056 14739800 52 18339343241601950792 14765038 42 17986973868288635921 14790565 3 18336548218540863458 15629462 23 16914835635005911416 16120349 21 18045489830290666794 17818456 19 18262241148266440756 17844677 252 18341337759984720532 20739085 24 17677618553519743294 21033650 10 18195837157129506900 21236236 1 18411981355766761812 21279426 13 18269841922057249630 21315763 129 18341612646571049044 21315764 268 18341888636759056320 23402539 116 18341046436278813287 23559900 14 18341334504826518102 283562 15 18409163329546172395 335352 9 18334857255994572598 350125 39 18410573968499356089 445580 125 18200043841172523944 445580 37 18338247045963714220 469060 322 17385444306574222829 5104073 3 18260269598984070067 5283173 99 18343022186012812960 6299153 45 18190737536464371618 636775 72 18269834376185813456 6371009 1 18335411400526630084 7288768 16 17895202039464550459 7808743 9 18339922611025790889 79837 15 18187375358107201386 9980921 221 18127156120810463348 9981440 41 18261116266256480123 > 473.75 13.3 4.08 0.76 14.5 2.77 -0.01 5.48 -0.31 -5.33 0.66 0.12 0 -0.3 > 1036.056 > 255.6 > 2 5 10 $$$$