46911372 -OEChem-04192419453D 36 37 0 1 0 0 0 0 0999 V2000 -1.9379 1.7882 -2.1987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 -1.5360 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3039 0.6707 1.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.5324 2.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -0.2072 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8425 1.3008 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 1.8515 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 0.8558 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.0159 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -0.4363 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -0.7462 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 0.2726 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -1.5160 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.2481 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -0.0142 -0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2717 0.5217 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -1.2667 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -1.2233 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 0.4161 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 -0.4365 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 1.7467 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 1.5358 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 1.8769 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 2.8655 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 0.8012 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 1.0821 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -2.0880 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.8157 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 0.8667 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -2.3112 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8655 0.8191 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -1.8799 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -2.0624 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -1.5702 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 -0.9639 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 0.9477 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 36 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > 46911372 > 0.6 > 1 165 94 187 211 210 201 144 216 81 28 164 134 195 12 48 203 199 176 89 82 41 83 202 159 213 84 160 149 80 155 162 118 180 68 214 87 171 212 192 143 154 123 127 177 175 88 133 178 62 197 188 126 139 32 129 205 54 120 222 196 61 163 217 200 86 132 91 73 47 156 166 114 142 24 130 85 43 110 31 45 167 104 102 29 93 189 152 11 157 9 122 220 92 223 66 228 146 168 96 182 209 148 27 137 33 218 219 13 224 105 14 225 124 138 3 95 8 97 100 169 58 10 113 7 64 184 108 77 34 227 38 204 101 145 22 59 117 49 186 20 190 2 23 140 141 55 153 115 6 128 150 79 37 147 221 111 136 174 51 36 46 17 42 170 15 193 103 75 226 173 5 119 76 4 26 56 35 63 208 121 185 98 194 135 40 21 90 78 50 158 18 206 207 191 106 16 39 125 25 52 70 65 183 57 215 161 71 198 116 44 72 181 53 74 19 60 67 109 172 99 179 112 30 151 69 131 107 > 20 1 -0.18 10 0.45 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 0.2 16 0.18 17 -0.15 19 0.66 2 -0.57 29 0.15 3 -0.65 30 0.15 32 0.15 36 0.5 4 -0.57 5 0.06 8 0.06 9 0.14 > 4.8 > 7 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 5 5 6 7 8 10 rings 6 11 12 13 14 16 17 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 02CBCF8C00000001 > 40.4794 > 35.58 > 10366900 7 17458058266116599024 10465860 250 16008749126082604141 105312 117 14476963355085407465 106641 1 18041850626631678601 11046707 91 13984664767410733747 11132069 177 18187080689006261519 11370993 144 18410016494149033506 11552529 35 18127968822347274830 11796584 16 14057007130960778953 12107183 9 17555467123541647730 12173636 292 17131823313326539639 12236239 1 17060617807147215958 12403259 415 18261105245359536900 12507560 40 18114451298094244164 12596602 18 18409454708421939379 12633257 1 18261667177447985000 13140716 1 17605571031179981331 13288520 33 13045944612158572651 13675066 3 17457780089648605542 14341114 176 18261112963542393908 14341114 328 17917438622406146081 15163728 17 15194189062107301873 15209294 21 18341900662556143641 15342168 16 18201723993602739756 15806764 133 18336828577015858444 15880784 105 18408601482940462395 17349148 13 16298106484214765887 17980427 23 18130794499265095549 18186145 218 18342731915053674446 18222031 100 16949998153625862622 19433438 15 16845566526651073188 19868273 293 14836401440966325820 20510252 161 18187635878038304948 20645476 183 15769771372927957629 20645477 56 18260539057185247508 20645477 70 18202281386686307238 21033648 29 18115008762858009308 21637258 2 13623813890433682313 22182313 1 17750795437557493919 22485316 2 12107781913137764166 22646028 1 12396297067085331866 22854114 59 18409163329171398670 23114952 82 14044085567105683381 23227448 37 14692270898419433489 23402539 116 17561077012660933583 23557571 272 17241321352769838303 23559900 14 16081923720597207442 26918003 58 15647047183507127671 2748010 2 17679017089408210967 2838139 119 16916502545841015801 351380 3 13767932333694003977 3759504 43 15769770265211387309 465052 167 13695879124759455137 474 4 18202850962829520306 5104073 3 18339073891339411946 542803 24 17846498145114477746 633830 44 17704072906642518772 76465 3 15286216119694182915 8272917 22 17846505790336015934 90127 26 17895188883779515644 > 375.27 11.04 1.68 1.49 4.23 0.48 0.38 0.17 4.12 0.41 -0.48 -1.5 0.49 0.89 > 781.699 > 215.5 > 2 5 10 $$$$