54493848 -OEChem-04192419283D 61 65 0 0 0 0 0 0 0999 V2000 -0.7051 2.7668 -2.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 -1.2486 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 -1.9285 -0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -0.7526 1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0602 1.0306 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 1.7215 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 2.0155 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 0.8859 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 1.4897 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 2.7324 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 0.5319 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 0.1915 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1703 2.0562 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -0.2903 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 -0.1218 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 1.5871 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 4.0297 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 2.1308 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 0.3719 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 2.3675 -2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 -0.9971 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 4.7255 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 2.8266 2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -0.0630 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 4.1240 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 1.9324 -2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8225 0.7172 -2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -1.9958 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -3.2447 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 -2.7084 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -4.4125 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -3.2379 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 -3.6945 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -5.5735 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 -4.3987 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -5.5666 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 1.5430 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 0.6855 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 0.0667 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 -0.5034 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 4.5218 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 1.1185 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.2080 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 3.3202 -2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 5.7362 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 2.3577 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 4.6658 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 2.5406 -3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 0.3838 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -2.2821 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -1.4169 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9956 -3.2488 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9127 -2.0466 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -4.4302 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -2.3340 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1669 -3.1689 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 -4.3516 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0414 -4.3083 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -6.4826 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -4.3933 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -6.4704 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 32 35 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 54493848 > 1 > 1 21 43 53 11 58 37 72 57 66 91 2 18 61 69 74 90 59 28 35 26 51 71 89 92 36 73 76 75 54 9 85 86 88 68 6 82 81 3 48 52 45 93 33 44 83 7 49 32 22 67 87 78 79 25 42 62 38 27 64 5 23 8 80 34 10 39 65 31 46 77 17 30 41 63 4 16 84 15 47 24 56 60 70 14 40 55 13 19 50 12 20 29 > 53 1 -0.57 10 0.05 11 -0.18 12 -0.11 13 0.57 14 0.01 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.42 29 -0.14 3 -0.43 30 0.28 31 -0.15 32 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 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 0.33 54 0.15 55 0.15 59 0.15 6 -0.24 60 0.15 61 0.15 7 -0.05 8 -0.2 9 -0.15 > 9 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 10 17 18 22 23 25 rings 6 16 19 20 24 26 27 rings 6 29 31 32 34 35 36 rings 6 5 8 11 12 14 15 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 033F829800000001 > 111.4123 > 45.775 > 10074138 170 17267227908342050921 10622 236 18335705979796889239 11093857 51 17898588715218665478 11534866 41 17625254596232088123 11552529 35 17617941327604404914 11578080 2 18341613698311802429 12633046 712 18339356358553976333 12655364 74 11425195770341625275 12655387 17 17771915935489363105 12977781 61 18120341364325062981 13009979 54 18051704239476482750 131258 38 18341612671840434310 14068700 675 18047477725274417970 14674994 50 17396979059728163548 15475509 35 18339933713800970739 15513586 35 15833318679044637770 19315092 285 18202282524113707899 19319366 153 18265909118914264150 20505436 4 16898842121694200372 20775438 99 18042122218815827651 20775530 9 18046086885914532626 22907989 373 10812492400498872440 22956985 138 18340192030255720080 23569914 152 17753015373805577583 32027 91 18339912737470879599 3411729 13 16844177946249859193 56638632 33 18335987484795997587 57527358 35 16594837094651936425 6700243 42 16733266850535408095 > 712.4 12.91 8.14 2.78 27.41 8.38 -0.76 20.88 0.53 -12.6 3.61 -2.63 -2.43 -2.27 > 1578.739 > 381.3 > 2 5 10 $$$$