5104459 -OEChem-04192413353D 48 51 0 0 0 0 0 0 0999 V2000 -2.2027 0.6504 2.4540 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 0.8918 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -2.1482 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -0.1658 -0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 1.2143 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 0.6893 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 -0.4802 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 1.7591 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0647 -1.0291 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3136 -0.5256 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.7414 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 1.7510 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 0.9222 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5467 -1.3640 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.6691 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 0.8639 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -1.8184 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 -1.7941 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 0.8423 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 0.7196 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 0.9143 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 0.3713 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 -0.1398 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8373 -1.4629 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 0.7142 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0795 -1.9383 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0475 0.2391 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1846 -1.0872 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 2.8133 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 -2.0935 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 2.8231 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 1.3278 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 -0.8288 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 -2.2623 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 0.5733 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.9272 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -2.6295 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 -0.9295 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 -2.3789 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9491 -2.4170 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 1.0382 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 1.1653 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -0.4585 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -2.1340 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7095 1.7495 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1862 -2.9707 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9079 0.9018 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1517 -1.4570 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 5104459 > 0.8 > 1 56 110 66 60 109 72 39 59 126 22 74 111 128 91 130 46 127 18 104 47 116 55 11 88 98 73 49 120 132 25 107 28 125 80 96 58 31 108 71 129 102 45 114 53 118 81 61 119 16 117 103 90 10 76 54 20 77 131 64 15 21 113 78 41 115 14 82 87 34 6 52 32 29 86 101 57 26 123 48 112 84 124 122 44 92 100 27 65 7 35 69 67 51 83 121 95 85 13 94 79 106 75 62 40 50 105 9 89 38 37 4 93 12 63 24 99 30 68 42 33 36 3 23 8 17 43 5 70 2 97 19 > 40 1 -0.19 10 -0.14 11 0.05 12 -0.11 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.59 19 0.08 2 -0.36 20 0.19 21 -0.15 22 0.42 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.06 4 0.33 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.2 6 -0.05 7 -0.24 8 -0.15 9 -0.18 > 6 > 8 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 11 15 16 19 20 21 rings 6 23 24 25 26 27 28 rings 6 4 5 9 10 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004DE34B00000001 > 76.1444 > 40.697 > 10066227 49 18334856074367090386 10100884 174 13181578206810780493 10299344 5 18273497892666641679 106641 1 14692564434086219735 11135926 11 18342447124288885167 11181472 205 12035714371987156142 11524674 6 17203609320294191751 11719270 70 18342454837828588934 12166972 35 18413108381340625592 12236239 1 17775287140886801616 12788726 201 17060064718486186107 13668630 136 18411702067271081902 13685833 64 18410575088995184060 13885169 127 18410575059658646941 14856354 85 16415480485079123309 15142383 8 9583525308717947742 15183329 4 14345792755936290103 15510794 2 18334295380078205111 16090146 7 15430330078887736985 1818759 1 18131075913969852342 19841028 212 18266176137385276386 20028762 73 18202565056217447358 20771845 140 16773509985265658182 21150785 3 14851605488113843309 21267235 1 18272936003554467732 21344244 181 17489038093357750126 21521721 280 18059292174924306800 21623969 137 18273220811531600559 21792934 111 16702014266858870953 21792961 116 17988921120502909701 23035841 295 17346597487001583565 232437 2 18410012148744767415 23559900 14 18339636867152437241 23569917 315 18271251534730755310 23569943 247 17751633243721509610 23576562 1 13985242062998607127 2838139 119 10809341157677413759 3004659 81 18334010605864796393 3178227 256 17775004613099433678 335352 9 18410299095699659086 4073 2 18114185276257156611 4098825 35 18335700499492199637 4325135 7 18342457032303273423 4340502 62 18341891926313017437 5283156 175 17846500313761751896 58083652 198 16773793736638008137 59682541 35 14620790526964931943 6081469 158 15864065447709311598 9663363 56 16343979192242745993 > 552.23 24.78 1.9 1.08 14.02 0.65 0.41 10.45 -0.36 -1.38 0.02 0.48 -0.18 0.07 > 1219.885 > 299.6 > 2 5 10 $$$$