40406442 -OEChem-05032422453D 46 49 0 0 0 0 0 0 0999 V2000 1.4728 -0.8823 2.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -3.0774 -0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 0.0652 -0.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -0.7187 0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -0.7884 -0.9469 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 1.0862 0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 0.2140 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1336 0.2724 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -0.8005 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.7247 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 1.0035 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -0.7704 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -0.6936 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 0.5076 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 0.5542 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -1.8783 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 0.4685 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 -0.4932 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 1.8240 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -1.9766 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 1.6152 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 2.9720 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 -0.9278 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 2.8681 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 0.6378 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3161 -0.3566 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 0.0420 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 1.2289 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 1.2959 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.1376 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -0.6468 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -1.8226 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -1.7452 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 -0.5002 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 1.1364 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 2.0059 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -2.8152 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 -0.9326 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 1.9396 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -0.8173 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 1.5420 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 3.9495 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1039 -1.7102 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 3.7624 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1626 1.1151 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 -0.6799 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 14 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 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 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 40406442 > 0.8 > 1 113 110 50 116 74 135 134 81 127 83 138 70 124 22 112 144 104 51 94 101 115 102 46 130 106 66 136 7 95 109 62 31 19 114 42 126 45 78 20 111 129 88 105 125 76 145 61 141 91 75 96 17 100 85 40 118 122 137 35 123 120 84 52 39 11 25 55 143 107 34 72 133 32 44 65 90 67 82 140 41 47 89 117 73 108 13 132 10 5 9 103 128 92 53 60 80 4 49 98 131 99 71 16 6 30 87 69 18 23 77 26 27 24 15 139 14 43 37 68 21 2 97 64 93 8 28 142 56 121 119 59 29 54 12 3 79 57 63 58 36 38 86 33 48 > 36 1 -0.57 10 0.3 11 0.41 12 0.62 13 -0.01 14 0.17 15 0.03 16 -0.14 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.55 6 -0.62 7 0.27 8 0.27 9 0.3 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 1 6 acceptor 6 15 17 19 21 22 24 rings 6 3 4 7 8 9 10 rings 6 5 13 15 16 17 20 rings 6 6 14 18 23 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02688DAA00000001 > 71.7949 > 45.697 > 10 15 15647053810626205181 10165383 225 17458349645989423190 10299344 5 17989207054088027903 10595046 47 18272651272913535661 10638233 991 18343302587374540385 10670039 82 16371290996198635670 10693767 8 17988095370702673742 11181472 205 18193832645276463605 11796584 16 16056594395602322180 12166972 35 17846780659568252266 12236239 1 18201721747862273501 12403259 415 17821723902068136853 12596602 18 18408324389600384009 12730499 353 18186804686034176882 13533116 47 18413672408966269716 1361 2 18409447024519633535 13782708 43 17604708841928042523 13955234 65 18114173086813267666 14170010 4 18411978053891297058 14528608 73 18259697900572253367 14681490 219 18411136939601313249 14856354 85 17418096555593384741 15183329 4 17132121247208966761 15799311 1 17846787329848096919 173720 79 14201392802965103393 17844677 252 18340208488560166605 17899979 129 18269561714081047564 18335252 98 18338239383589024955 21130935 74 9799689307961767453 21315763 191 17703784804563230415 221357 26 18336830801624378852 23081809 10 17703784826227607325 23424782 7 18187932841447904227 23522609 53 17702969009996091345 23559900 14 17676499332165765446 2747138 104 17458639912901761121 3004659 81 17203612575335634150 34797466 226 18407759248817918295 394071 54 17822295733650527237 44317340 157 18411133619849458877 46194498 28 18411418371885885454 5312625 73 18333729130782707509 53794403 172 17387423543036151500 57527295 17 17753903705764265402 70251023 43 18266741290423999794 9658208 31 17240774994449603010 > 503.41 17.39 2.44 1.47 26.55 0.44 -0.54 2.11 4.53 -5.64 0.34 0.12 -0.41 -0.07 > 1094.584 > 271.5 > 2 5 10 $$$$