49820732 -OEChem-04262416323D 42 45 0 0 0 0 0 0 0999 V2000 0.2453 0.0252 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 0.7306 1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -2.3305 1.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 -3.6083 0.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 -2.2630 -0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 2.9102 -0.7863 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 0.3426 -0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -1.2156 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -0.3109 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -2.4633 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 -1.0251 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 1.0960 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -1.1445 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 1.9982 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -0.0299 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 1.5983 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -3.4099 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 0.1833 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 0.1287 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -0.2975 -2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 3.3558 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 -0.1387 -2.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -0.3516 -3.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 3.7571 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 0.6217 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 0.7852 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2051 1.0561 2.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -0.7286 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -3.0791 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 1.6625 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 0.9496 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -4.2877 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 0.3879 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -0.4632 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 4.0772 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -0.1841 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 -0.5596 -4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 4.8049 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4288 0.2849 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7907 0.6818 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 1.1678 3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2259 1.1730 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 25 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 17 2 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 24 2 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 14 21 2 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 49820732 > 0.8 > 1 136 89 40 100 16 101 17 2 146 103 48 90 123 38 66 20 71 133 91 153 59 33 68 49 135 114 92 115 139 19 78 108 51 131 29 95 127 145 52 86 144 152 8 28 109 140 75 142 113 60 130 93 26 138 6 34 61 124 121 149 119 126 99 55 18 74 25 45 3 122 47 150 64 57 147 35 44 118 21 9 39 98 141 96 23 82 97 84 69 27 129 120 12 117 22 54 50 148 11 80 151 70 56 110 53 81 76 107 37 102 4 94 116 125 72 104 79 42 62 67 88 112 77 5 134 137 7 43 30 63 58 46 36 85 128 87 73 105 106 143 65 83 31 15 13 41 111 32 10 14 132 24 > 41 1 -0.17 10 0.11 11 -0.3 12 0.05 13 0.39 14 -0.15 15 0.08 16 0.16 17 0.47 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.62 26 -0.14 27 -0.3 28 0.15 29 0.27 3 0.03 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 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.62 7 -0.55 9 -0.05 > 6 > 11 1 2 acceptor 1 27 hydrophobe 1 3 cation 1 3 donor 1 6 acceptor 1 7 donor 3 4 5 17 cation 5 3 8 9 10 11 rings 6 15 18 19 20 22 23 rings 6 4 5 8 10 13 17 rings 6 6 12 14 16 21 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F8343C00000001 > 79.7312 > 55.938 > 10165383 225 17969239961371286204 10615611 76 18060699503053823597 11049842 53 16773802454577587214 11545043 162 16660916673742928488 1200032 147 17058124084710630209 12128747 34 17825951421519869821 12342043 65 17314236557641398643 12390115 104 17974856374013781532 12633257 1 18335697213446670843 12788726 201 17415825032947654519 13140716 1 18045194246071854346 13583140 156 17096904933026387378 13617811 41 16270778209222919013 13828863 39 18264783231897727257 14251757 17 13470691468284547335 14341114 328 18202007620969735739 14674994 50 11283007927601480991 14950920 106 18336268959988473513 14955137 171 18263637386680032362 151778 21 18261387897141708996 15297060 5 15912785924485145145 15324884 4 17241306006894206014 15475509 8 17987531333937428814 15842332 3 17988061366644373799 21033650 10 16558186141406565238 21065201 7 15575263277749447727 21585480 29 17972056974755470195 21756936 100 18058174014701700544 21796203 349 18262798441832686938 22122407 14 18267295448938666661 23557571 272 16588859063015898479 23559900 14 15865180283268891870 23845131 108 18261672700433458651 3178227 256 18260834770078920970 350125 39 17972299975340977186 38570 142 18200332020604045132 445580 8 17703512103856636905 474 4 18340755022594415350 5252454 2 18116429443945709308 57527293 21 17313383486640971147 57527585 21 17049361260189313468 5895379 119 16630521869047592920 633830 44 18272654588169216292 6823239 73 16298385721639921396 > 519 11.43 3.84 2.49 13.61 0.08 1.06 7 -6.71 -6.66 -1.03 4.75 0.06 -3.08 > 1154.717 > 272.3 > 2 5 10 $$$$