60167863 -OEChem-04252404203D 59 62 0 1 0 0 0 0 0999 V2000 -0.7009 -2.8421 0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -0.7628 -0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 -0.4723 -1.9776 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 0.5774 -0.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -2.3642 1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6928 0.6815 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 1.6971 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -1.5996 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 1.3320 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -2.0466 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -0.0431 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -3.5622 2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 0.9165 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 0.6087 2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 3.0363 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -2.6080 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -2.2312 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -0.2530 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 2.3060 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -0.1694 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -1.5159 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 0.4621 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 4.0104 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 3.6452 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -1.7651 -2.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -4.0232 -1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 0.5726 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 1.9388 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9317 -0.0559 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 2.6251 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 1.9049 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -1.7166 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.3260 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 -3.6796 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 -4.3244 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -3.2431 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -4.0447 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 1.8569 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7939 0.1064 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 0.9467 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.5362 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.4169 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -0.2043 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 3.3476 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -3.2767 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 0.2523 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 2.0389 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -2.0399 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 1.5011 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 5.0532 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 4.4036 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 -2.1039 -3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -4.7053 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -4.2836 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -4.1997 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 2.5013 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -1.1121 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 3.6889 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 2.3933 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 34 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 23 1 0 0 0 0 15 44 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60167863 > 0.8 > 2 105 251 215 25 279 159 244 125 43 222 259 133 39 60 131 236 126 191 298 171 61 150 241 269 224 203 121 163 103 84 277 237 140 81 187 56 209 68 229 89 28 220 127 270 268 143 262 233 161 225 51 201 299 106 257 178 170 303 271 82 47 293 291 142 48 281 216 252 290 153 95 55 80 44 297 6 245 294 182 184 300 50 183 283 296 85 192 123 302 88 196 193 202 231 23 240 256 64 304 261 221 152 46 284 110 249 112 250 74 239 205 13 235 97 181 129 34 266 172 185 45 230 179 154 91 58 157 177 180 164 37 167 94 260 176 63 118 219 278 62 285 111 76 120 288 101 282 189 26 286 116 158 173 75 122 70 276 243 137 263 194 7 134 160 197 40 195 234 190 232 107 289 155 77 14 36 238 71 41 130 98 135 114 5 20 146 144 141 67 208 24 214 305 273 207 206 102 149 128 29 264 57 212 11 15 99 117 18 280 217 59 132 147 168 275 198 90 211 169 119 38 253 186 228 188 295 52 267 265 100 138 124 162 254 35 10 54 115 255 242 199 87 218 21 274 72 213 9 86 204 109 1 19 73 83 69 32 27 139 33 66 200 136 49 17 12 96 79 22 292 8 272 210 175 93 92 145 53 227 78 65 4 174 226 258 30 223 104 246 31 113 166 42 148 16 301 108 151 156 287 248 165 3 247 > 39 1 -0.87 10 0.41 11 0.62 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.14 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.16 34 0.4 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.14 7 -0.14 8 -0.14 > 6 > 9 1 1 donor 1 4 acceptor 3 1 2 10 cation 3 2 3 11 cation 3 6 13 14 hydrophobe 6 2 3 10 11 16 25 rings 6 4 27 28 29 30 31 rings 6 7 9 15 19 23 24 rings 6 8 17 18 20 21 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039616B700000002 > 109.203 > 45.815 > 10165383 225 17917999343614360681 10670039 82 18337101354747136564 10871710 139 18410565189617734909 11049842 53 17843102732902316382 11200772 48 12390972076543258547 12160290 23 17414109674665472167 12788726 201 18337657724071870187 131258 43 16982077702910789111 13583140 156 17246947434196190383 13757389 114 17988075708120807479 13828863 39 18337959978675644897 14114211 80 17987243227104347905 14187579 7 18268988872770120092 14251757 5 18130786767538004904 14279260 333 18128819652112024524 1454969 45 18343295947855773629 14713325 29 18337676437498366226 14840074 17 18342170034974566069 151778 21 17983854489069442451 15575132 122 18338792309157427437 15968369 153 18120673558639286624 16991971 28 17629177581085435759 17809404 112 15502924217345719398 17899979 19 18113330938743310365 19319366 153 18334572404292670771 20642791 239 17973691918401703567 21033650 10 15482401849861709978 21120745 212 18127967710477733463 21756936 100 18334296482977556234 21864079 5 18191294992526665387 22907989 373 18125691596737894695 2838139 119 18408039633332092392 312425 83 18201160971183670078 3610482 184 18188787161929763716 38570 142 18334301933581237242 4098825 35 18202008715970657710 437795 83 18050010193276159484 469060 322 15213298694003634035 50677037 204 18189048875736383628 5171179 24 17771340061562661832 5252454 2 18342447110870804185 531348 171 18343303687144722326 57527293 21 18126567813686117491 57527585 103 17391341189170575203 5937810 71 17315652940084417156 59755656 520 17894633669125777818 613672 6 11314320407910616785 6700243 42 17480057458480821398 7288768 16 17822015302192022866 7808743 9 18412542106912848048 > 618.04 14.25 4.95 1.9 21.03 0.33 -0.12 -12.33 0.8 -3.19 0.73 -2.14 1.66 -2.73 > 1349.055 > 333.4 > 2 5 10 $$$$