22378161 -OEChem-10081917573D 41 40 0 0 0 0 0 0 0999 V2000 8.2348 0.5637 0.2074 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1565 -1.4300 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.3127 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.5396 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 0.5618 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -0.2846 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -0.2402 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 0.5620 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 0.5793 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -0.3202 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -0.2734 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 0.4803 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 0.5585 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1098 -0.3763 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 -0.1829 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0534 -0.4250 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -0.8948 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -1.0278 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 1.2530 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 1.1322 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 1.1630 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 1.2670 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -0.8453 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 -1.0260 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -0.9601 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -0.8335 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 1.2729 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 1.1483 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 1.3249 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 1.1343 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6001 -0.8973 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5236 -1.0488 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -1.0570 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -0.7832 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8650 1.0422 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 1.2219 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 1.0250 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 1.3717 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2396 -0.9770 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9242 -1.0593 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9763 0.1607 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M CHG 1 1 -1 M END > 22378161 > 1 > 1 330 202 133 205 15 343 43 62 16 198 194 120 55 329 228 65 99 155 48 131 111 227 135 5 252 61 23 192 14 47 278 97 249 100 261 216 314 166 341 285 69 236 19 132 30 147 262 288 244 91 128 165 319 11 138 9 164 83 339 148 64 80 218 35 234 143 185 137 292 210 309 126 220 204 6 75 336 260 254 317 246 96 68 113 271 29 323 333 21 127 150 229 264 272 46 217 259 130 201 320 171 153 255 170 315 324 160 256 307 145 44 207 243 335 213 76 70 144 269 51 24 235 299 277 2 136 215 98 301 253 36 247 45 250 88 107 245 79 193 308 294 28 84 345 109 33 20 122 279 116 327 302 286 275 39 311 191 322 248 174 159 189 325 348 300 240 206 149 32 209 303 102 129 7 267 86 101 282 37 8 233 26 168 89 200 312 347 184 273 203 112 291 50 346 230 169 310 54 232 74 332 77 152 293 60 257 211 151 92 71 276 3 119 56 337 305 188 316 287 181 140 27 212 40 53 306 125 34 197 117 94 118 274 13 195 177 72 238 298 38 42 173 103 17 121 104 10 123 281 179 178 105 297 295 58 190 154 22 219 263 258 12 289 114 82 313 187 59 52 296 49 196 284 85 161 163 328 31 162 241 223 95 66 331 67 237 208 214 73 108 180 25 251 344 270 266 134 172 175 110 141 304 139 334 186 93 90 321 4 338 176 142 167 221 268 87 231 81 242 18 222 199 226 290 78 182 57 265 158 326 124 157 340 225 342 115 224 183 106 156 41 146 239 63 280 283 318 > 10 1 -0.9 12 0.14 13 -0.11 14 -0.29 15 0.91 16 -0.3 2 -0.9 39 0.15 40 0.15 41 0.15 > 12 > 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 15 anion > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015576B100000001 > 4.21 > 20.352 > 11638347 137 18342178843288007838 12091667 2 18411417311730530877 13885169 127 18333731291462617197 14123256 10 18410292510185289995 14251764 18 17988925561066128697 14251764 46 18410856568235005410 14428016 248 16486978422427697584 14729087 3 13182744728385366603 15716309 27 18344144804316442279 17834076 25 18411417310606969628 18006028 8 18411417310813107237 21095086 128 17167860859257195363 21150785 3 13334734635307163441 21267235 1 18334296461370922141 21315763 28 18409166615043361405 22224240 67 16660362592897025730 232437 2 18335421262135298042 23521765 1 18341894095392833973 246663 6 17676489449804336681 28498 318 18410854343499994582 33532 11 18187361000295170610 33684 2 18410572885639823371 4325135 7 7925913677458049651 59682541 35 18409448111141123633 67123 10 18410574006626294124 8209 1 18335420170975961661 > 317.53 30.78 0.88 0.67 7.24 0.08 0.03 3.88 4.23 -0.59 -0.01 0.45 0.01 0.31 > 579.83 > 201.4 > 2 5 10 $$$$