72172 -OEChem-04262412073D 46 46 0 1 0 0 0 0 0999 V2000 -0.9001 1.7021 2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 1.3162 1.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 1.8222 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 0.8446 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.0047 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 2.8976 -0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -1.6713 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -2.8755 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 -0.2740 -0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9145 1.6078 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4702 0.9337 0.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4448 1.8130 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 0.7779 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -2.9355 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -2.8438 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 0.5221 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 0.8265 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 -0.1327 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 0.0179 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 -1.3247 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 -1.1741 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 -1.8453 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -1.8467 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -1.6698 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -3.7838 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -0.2394 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.9953 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 -0.0707 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 2.4760 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.3436 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 -0.3202 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -2.9357 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -2.0963 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -3.8568 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -2.1831 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -2.5681 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -3.8456 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 2.7451 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 3.3749 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.1867 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 0.2636 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 0.5351 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -1.8478 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -1.5785 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 2.5233 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 -2.7733 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 M END > 72172 > 0.8 > 1 49 197 218 131 160 193 140 36 11 91 230 84 170 153 176 234 142 41 211 187 83 184 237 235 20 78 154 229 167 203 40 112 231 24 149 180 207 128 162 127 16 232 109 169 214 65 71 22 223 205 221 76 126 73 132 186 227 18 210 34 100 212 219 148 77 54 110 46 30 208 139 233 95 52 189 242 137 200 42 86 194 164 158 38 216 217 93 116 111 105 146 136 145 104 156 68 90 63 192 236 191 152 43 133 166 225 9 74 26 44 119 215 92 134 195 99 130 14 206 175 2 241 106 220 88 161 201 35 48 171 177 97 19 39 87 53 108 118 213 10 58 117 45 151 79 114 8 168 115 94 129 181 135 147 70 27 89 107 29 23 59 183 61 240 199 123 138 165 198 56 174 85 163 50 172 25 122 102 15 82 196 120 12 125 75 64 182 3 72 101 202 224 60 21 188 13 28 69 96 51 204 113 226 66 67 37 190 80 209 31 238 141 7 159 144 228 143 173 62 103 33 98 243 155 124 185 222 55 47 239 81 157 121 32 179 5 150 178 4 57 6 17 > 28 1 -0.68 10 0.27 11 0.34 12 0.14 13 0.57 16 -0.14 17 0.66 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.65 31 0.37 38 0.36 39 0.36 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 46 0.15 5 -0.73 6 -0.99 9 0.36 > 9 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 17 anion 3 8 14 15 hydrophobe 6 16 18 19 20 21 22 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 000119EC00000001 > 42.7621 > 55.892 > 10074138 170 16900419199019345608 10090160 65 18261398896594892324 10616163 171 18340489946035170415 10928967 22 18131347514368882935 12160290 23 16197343763837925432 12506688 2 18201432515562644731 12553582 1 17704069581995030823 12633257 1 17203613679469425975 12670546 177 17676486193923935397 12788726 201 17273141181145735673 12892183 10 12319155361435282741 13103583 49 16845028891398561411 13533116 47 17844520223187550207 13899415 180 17314787383228930862 14251757 17 17458347442122918523 14251764 30 17060355027572263086 14787075 74 18059012916509598612 15099037 8 18194120716109319120 15375462 189 18131071532601816079 15537594 2 18201445804613724687 18186145 218 16298391214734456345 20281475 54 18342175531725479569 20291156 8 18201436961228342331 20626108 58 17972020467153379082 21054139 6 18410576214946515814 21452121 199 18263065640063207560 21860390 5 8070036574979090202 22393880 68 18264780848496554462 235170 7 17603300462317261943 23557571 272 16805326608798490301 23559900 14 18263352595365505004 23598288 3 17844251726768616709 238 59 18260276239351577770 3052486 1 17978215381830915162 312425 83 17604982624791782677 351380 180 9295296006339780003 3737641 26 18200890503633138639 3797600 57 18131072615097118518 4280585 95 17759521063341926374 46194498 28 17531810302568612951 6913067 236 18336534002288881976 > 419.31 9.42 3.29 1.57 3.05 1.34 0.38 3.93 -2.67 -1.86 0.19 0.12 -0.28 -1.03 > 846.776 > 243.9 > 2 5 10 $$$$