58169057 -OEChem-04182421103D 44 47 0 0 0 0 0 0 0999 V2000 2.3940 1.0209 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3648 1.8219 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 0.7504 -0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 -0.8190 0.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 -0.4120 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -0.1380 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -0.9486 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 -1.2349 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 -0.2729 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 0.8342 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -0.9097 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -0.1824 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 -1.1781 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 -0.4507 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.0456 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -0.1793 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 1.5010 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9367 -0.5465 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8628 1.2367 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9978 0.1759 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 0.8971 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -1.3810 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 0.7719 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 -1.5061 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1384 -0.4297 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7745 1.6246 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -2.0747 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -1.5403 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 1.5647 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -1.0924 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 0.1932 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -1.5628 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -0.2679 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4793 2.2766 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0495 -1.3351 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7439 1.7915 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9874 -0.0176 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 1.8412 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -2.2442 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 -2.4423 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2073 -0.5957 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2538 2.5601 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0830 1.4310 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1209 0.8472 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 18 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 58169057 > 0.8 > 2 110 77 68 150 83 139 111 103 128 50 142 19 113 35 20 33 53 59 145 71 32 109 132 23 125 89 117 69 17 10 122 84 105 72 108 102 63 28 4 143 121 131 8 22 152 140 100 80 64 141 147 1 106 58 126 133 134 56 136 138 13 149 51 5 124 123 112 137 14 76 29 90 144 62 79 7 65 116 3 148 24 6 26 45 146 88 78 30 70 61 120 86 75 16 96 81 48 114 135 151 38 9 25 87 12 55 43 54 27 15 40 119 37 92 11 101 107 115 49 91 130 21 31 66 57 18 73 98 60 95 52 99 47 85 44 74 41 39 97 42 67 46 36 118 34 94 129 127 82 104 93 > 39 1 -0.57 10 -0.3 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 0.09 17 -0.18 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 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 5 0.05 6 0.17 7 -0.14 8 0.2 9 0.14 > 5 > 7 1 1 acceptor 1 2 acceptor 3 3 4 9 cation 5 3 4 6 9 10 rings 6 16 21 22 23 24 25 rings 6 3 9 17 18 19 20 rings 6 5 7 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 037796E100000002 > 77.1016 > 35.638 > 10 15 18260265261425452216 10050765 1 14475521998314872847 10299344 5 15482671260744387551 106641 1 17240485831607648913 11181472 205 17131002974783902656 11315181 36 18060702793526215203 12236239 1 17418374701469677110 125118 31 18260270741735728652 12516196 113 16298387954806617991 13533116 47 15625948582516565958 13540713 5 15938403565711870095 13668630 136 9799692605905436476 13673619 4 8214146252728501430 14251764 18 16370725928752282435 14251764 46 17022905648782544163 14933364 13 18408887325772026471 15183329 4 16128657452859723144 15301273 46 18040152890083334279 15419008 47 18333728001096377253 15461852 350 16415474982946312493 15510794 2 18334861615101684090 15716309 27 11963394046283507163 1577012 14 17918266571926354158 15849732 13 18411420613415721700 17093844 174 17822012000469733145 18006028 8 11963391847287021799 18335252 114 17917704695329907280 20157964 124 18130791140447728038 2026 5 9655039744698661004 20281389 69 18335701628540817972 20771845 140 15647042786405226872 21033648 29 18338786940584983424 21130935 74 17895192143586321643 21150785 3 16415478255009700013 22224240 67 17676205779614444107 22956985 138 14130994260900589296 23035841 295 14634870855363080683 23569943 247 11310686539461581412 23576562 1 15912466052226728977 246663 6 10665224843982133176 249057 3 15051726512853397945 335352 9 15554443003297136209 4073 2 18334861653397934082 4325135 7 14836406921471280329 44280117 145 18340487885353240607 5104073 3 16733809879870821592 5385378 56 17313378985979891274 5758199 1 17530685398640683923 58902169 19 16917060088341070188 59682541 35 18114467833649677635 636775 72 18336263432793941781 67123 10 18343864433589594071 9953998 17 18040435512370181371 > 513.37 27.29 1.5 1.03 4.94 0.28 -0.09 11.42 3.7 1.68 0.04 -0.72 -0.08 2 > 1137.849 > 274.8 > 2 5 10 $$$$