4282258 -OEChem-04262422233D 56 59 0 0 0 0 0 0 0999 V2000 -7.2393 -2.7895 -1.0420 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 2.3230 -0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 1.1378 2.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 1.8713 -0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 0.3774 -0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 2.0595 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 1.3102 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 3.0645 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 0.7887 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 2.4780 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 0.2319 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 1.3727 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 0.8489 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -1.0750 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 1.1482 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 -0.9336 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 1.0878 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5731 0.1088 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1662 0.7970 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3433 -2.2872 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -1.9854 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6609 0.0535 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -3.3595 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -3.2093 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 0.3438 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -1.1556 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2951 -0.6248 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6184 -2.1243 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3963 -1.8588 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 2.6422 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 2.0073 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 0.4758 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 3.4771 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 3.9152 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -0.0236 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 0.3542 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 3.2959 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 1.7482 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.5900 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 2.1870 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 1.6651 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.0322 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 1.0804 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3791 -0.5829 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1160 -0.2596 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 0.1392 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 1.7817 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 0.9221 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -2.4088 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5225 -1.8845 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -4.3206 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -4.0558 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 1.2966 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 -1.3770 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9039 -0.4176 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 -3.0858 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 M END > 4282258 > 0.8 > 2 297 45 163 91 175 213 28 116 259 133 150 209 205 125 280 118 211 249 132 13 115 74 47 68 84 274 282 199 270 196 86 184 291 264 61 193 17 83 148 58 286 92 183 33 48 69 265 95 23 238 34 220 107 114 174 124 31 11 110 152 80 296 230 59 305 208 251 67 242 303 237 55 169 6 313 158 181 156 312 94 157 25 229 299 234 139 202 311 122 301 10 151 60 290 240 120 21 36 287 283 267 39 302 66 243 253 93 99 167 7 57 194 77 252 62 176 232 262 70 136 177 277 239 27 72 279 51 24 284 188 111 64 203 186 101 104 263 138 41 46 260 271 308 178 261 119 170 221 147 231 216 219 278 97 9 85 245 236 269 206 214 75 166 315 246 100 78 161 108 215 257 187 218 273 289 79 224 160 212 258 42 276 310 168 117 5 130 144 165 228 54 140 129 153 44 180 149 285 63 223 146 164 292 29 309 90 126 109 88 19 134 300 40 81 137 121 87 217 52 275 82 281 190 298 12 304 102 172 154 22 14 272 71 244 182 192 16 288 197 143 123 127 159 37 96 235 155 112 233 162 105 306 76 113 200 204 56 65 201 295 8 43 49 141 142 195 53 103 179 247 225 185 50 241 15 227 250 171 198 255 98 294 128 38 210 173 4 145 226 20 248 89 256 18 35 26 135 1 30 307 32 3 266 131 106 222 293 268 314 189 207 191 73 254 > 33 1 -0.19 10 0.27 11 0.2 12 0.27 13 0.3 14 -0.14 15 0.57 16 0.12 17 0.42 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.57 4 -0.81 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.06 9 0.27 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 3 11 18 19 hydrophobe 5 5 11 14 15 16 rings 6 14 16 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 4 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0041579200000002 > 75.9964 > 40.682 > 10571361 74 18410851045150792695 10595046 47 18409452475028823908 10763959 59 9511464446341848048 10939801 23 18200870802860517662 11136131 41 18188484667362916850 11963148 33 18334569174878651770 12107183 9 17545888127033249480 12144603 126 18341907294344754121 12373685 5 17677034742788846048 12596602 18 17703793604544901976 13631057 29 18413111658099491872 13692114 37 18410288139096285730 14211702 104 18339928125389310958 14394314 77 18342462526189288329 1454969 45 18186811300990746692 15119646 104 18409453570566718195 15183329 4 18187083966403950827 15250474 111 18338237042319886035 15361156 5 17678476172526222212 15510800 12 18115307920890259515 15728490 51 18272083950693852790 17492 89 18195809574976534870 17857418 61 18410013213047155281 18393751 57 10879995783679217989 19315092 285 17988647449371240537 19319366 153 18196090165037125676 19377110 9 18130780153625784160 19841028 212 18333726888789388435 19958102 18 17530682095789968035 20028762 73 18338514124041782450 20567600 247 18410009944366014067 21197605 99 18410855482310627042 21585483 132 17627772426547422311 23522609 53 18053980378459235528 23559900 14 18335975463573023529 23572383 38 17894638079550619635 25222932 49 18341895195194736078 2838139 119 9871751274017342043 314194 84 18409739473259403601 329604 57 18411138026037173696 4015057 19 17968107468342159849 437795 51 17417522635950890888 439807 62 18409166632692449719 444735 86 18259978262672932778 50009960 94 17751905936118386458 508706 21 16588597383015933601 5104073 3 18200313204362754400 6431902 208 18335707139390255307 6697151 62 17631429286257027441 7970288 3 18340201999054752623 > 567.83 19.52 3.61 1.25 6.85 1.59 0.15 11.13 -2.45 -0.01 0.63 0.67 -0.24 -1.93 > 1231.241 > 314.5 > 2 5 10 $$$$