70578189 -OEChem-04192418013D 45 45 0 1 0 0 0 0 0999 V2000 -4.6711 1.7032 -1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 1.8848 -0.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -1.3473 -0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6125 -0.4126 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 -2.1721 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 0.7343 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 0.4464 0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4088 -1.4153 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -0.0161 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 -2.3098 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -0.6920 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -1.4388 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 0.0076 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -0.7393 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 1.8116 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 -0.2211 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 1.5067 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 1.2655 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 1.4044 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -0.7421 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.0213 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 0.2558 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -3.0614 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 -2.5672 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -0.2053 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -2.8924 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -1.7746 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -3.0117 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -0.6711 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.9961 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 0.5518 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -0.7738 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 2.5191 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 1.3635 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 2.3833 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 -0.7225 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 -0.9992 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 0.3252 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 0.8255 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 2.2638 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 2.0312 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 1.9502 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 0.6124 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 1.8716 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 2.3320 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 45 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > 70578189 > 0.8 > 1 54 99 89 131 15 142 41 70 136 150 171 75 48 124 156 134 64 107 140 146 102 178 155 121 153 42 20 190 45 60 147 138 193 82 116 149 115 197 81 132 22 67 92 194 73 184 180 85 105 35 59 106 161 95 5 198 162 175 25 109 202 120 88 167 26 49 111 14 176 33 83 196 101 173 163 79 36 207 113 126 80 152 98 128 97 100 56 87 145 61 144 127 181 164 9 137 135 108 148 186 112 160 110 203 55 166 12 170 182 68 18 139 77 199 168 51 21 11 165 7 2 169 8 30 72 63 191 130 10 90 183 205 78 29 76 185 179 86 4 34 91 141 210 74 66 129 39 19 123 158 47 119 84 114 93 46 53 27 206 44 209 17 69 96 58 28 40 104 50 31 200 3 151 52 94 177 157 24 118 13 6 37 189 188 103 187 204 172 159 195 23 117 192 38 62 32 133 65 143 174 154 122 201 125 57 16 208 71 43 > 17 1 -0.65 11 -0.15 12 -0.15 13 -0.15 14 -0.15 19 0.66 2 -0.57 29 0.15 30 0.15 31 0.15 32 0.15 45 0.5 5 0.14 6 0.14 7 0.06 8 -0.14 9 -0.14 > 6 > 8 1 1 acceptor 1 10 hydrophobe 1 18 hydrophobe 1 2 acceptor 3 1 2 19 anion 4 3 4 5 7 hydrophobe 4 6 15 16 17 hydrophobe 6 8 9 11 12 13 14 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0434F00D00000001 > 50.465 > 40.86 > 10498660 4 18411131420804896293 10646746 165 18413109489546909818 11046707 91 10592049054639011723 11543360 7 13183021839163673130 12403259 415 17845659273824966730 12596602 18 15864080896390372004 12670546 56 18261942046891705274 12892183 10 16805326565569093139 13103583 49 14562533942369549997 14123255 352 18408321085852583468 1420 369 9439399146795201577 14251758 9 18338227173155141346 14251764 30 13541313161105172781 14341114 328 16661232285663299641 14957384 54 17967520255732783437 15209294 21 17967527973931348014 15342168 16 18199760133408931641 17834072 32 18335699425370515653 18186145 218 18271537420131605958 193927 3 9511458952540593169 200 152 15554456188815391850 20261772 1 18186241727448759204 20281475 54 10663833970273286174 20645477 56 18341341049608032795 20645477 70 16773533160940530190 20681677 155 10015321121316390271 21503847 285 17749112210146750876 21709351 56 18201721790780142494 21713013 43 13973666327166110969 21864079 5 18040716978187284157 22646028 28 9727634998840136411 231179 274 18410293597155030898 23227448 37 18336267933275102469 23402539 116 18412259554279212726 23402655 69 16629970910647734163 23557571 272 18271816768867357583 23559900 14 17988651740460430118 25 1 17988648458282125706 27216 239 18186524306674780297 2838139 119 18060417980363162801 3268164 11 18129655434698025607 4028521 119 18342174457988774273 469060 322 18115318894510471699 5104073 3 18411981386364465498 633830 44 17844821278424050723 7808743 9 18408041822905622245 > 379.27 10.92 2.32 1.42 2.5 0.23 -0.14 -6.17 0.58 -1.77 0.47 -0.34 -0.52 0.23 > 762.884 > 224.3 > 2 5 10 $$$$