70680235 -OEChem-04252402473D 82 85 0 1 0 0 0 0 0999 V2000 -0.5432 2.9753 -0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 2.7979 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 1.3240 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 1.5146 -1.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 0.5743 -2.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -3.0842 0.8732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -3.8671 -1.3988 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -3.8254 -2.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -3.8989 -0.2743 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 1.9732 -0.1605 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3588 1.4932 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 1.5380 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 2.3438 2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 0.3642 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -0.3645 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 2.0769 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 2.2525 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 3.8097 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 1.7580 3.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 1.5291 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 -0.0993 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 1.6242 -2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 1.7948 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 0.6198 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.8421 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 -0.5204 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 1.4660 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -1.2591 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -2.7162 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 0.7273 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -0.6351 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -3.0378 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -2.8128 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -2.2379 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -3.5716 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -2.7590 3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9782 3.1634 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 -3.6021 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -2.1440 4.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 1.8729 2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 3.0648 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 1.5136 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 0.4404 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 2.2979 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -1.0307 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -0.9827 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 1.1086 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 3.1787 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 3.9014 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 4.3265 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 4.3521 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.7796 3.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.3228 4.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.7178 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 2.1294 -3.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 0.4930 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 -1.0141 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 2.6812 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 1.2371 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 2.3546 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 0.2645 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -1.0057 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -3.1646 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 -3.2274 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -1.2034 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -1.1453 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -2.4864 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -3.8510 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 -2.5242 3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 4.2537 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 2.8287 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 2.7412 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -2.5281 5.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -2.3850 4.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -1.0545 4.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 1.0878 3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 2.6531 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 2.3183 3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -3.1877 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -4.2434 -3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 -4.2835 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -3.7110 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 27 1 0 0 0 0 2 37 1 0 0 0 0 3 30 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 47 1 0 0 0 0 6 33 1 0 0 0 0 6 38 2 0 0 0 0 7 35 2 0 0 0 0 7 38 1 0 0 0 0 8 35 1 0 0 0 0 8 79 1 0 0 0 0 8 80 1 0 0 0 0 9 38 1 0 0 0 0 9 81 1 0 0 0 0 9 82 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 2 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 36 39 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70680235 > 1.2 > 2 79 326 148 311 225 7 235 66 314 85 112 115 89 252 173 375 239 53 186 266 283 269 74 361 251 300 31 131 345 237 3 221 217 241 308 111 98 278 354 290 34 36 287 276 128 137 315 44 244 291 303 73 231 169 366 202 191 249 49 288 21 163 39 292 296 228 270 234 93 248 58 142 43 70 264 260 364 86 170 218 153 195 10 122 242 182 204 174 348 355 26 1 240 313 135 194 164 232 14 151 245 367 213 161 46 224 162 207 48 305 273 360 272 340 209 331 309 333 95 168 346 8 116 25 258 206 216 294 17 259 189 103 40 262 50 325 214 114 265 330 64 113 353 117 349 274 196 57 332 328 33 226 306 339 347 318 193 105 299 302 28 243 61 334 56 212 198 190 52 104 92 253 82 246 286 47 271 344 37 254 371 307 78 94 96 83 222 323 211 304 30 11 350 139 27 197 293 281 188 108 149 4 230 146 62 177 320 22 75 120 42 336 335 129 229 124 119 147 160 362 167 179 298 101 90 358 133 15 356 88 338 220 100 157 233 185 351 295 159 257 184 102 41 51 150 38 319 29 321 279 317 261 223 227 158 138 130 175 80 67 200 134 65 342 152 180 285 192 183 329 268 343 312 23 143 6 165 247 301 282 176 63 208 77 144 154 5 256 181 322 118 289 368 352 373 178 277 35 109 127 267 250 59 327 310 125 284 68 280 374 81 359 24 140 71 166 145 54 55 156 171 236 12 210 97 155 187 369 76 9 263 84 219 87 215 357 199 19 91 324 60 107 297 365 203 316 275 110 123 32 205 337 370 201 45 341 72 141 255 69 20 18 126 372 13 238 16 363 136 106 121 132 172 99 > 45 1 -0.57 10 0.44 12 -0.14 14 -0.14 15 0.41 16 0.57 17 -0.15 2 -0.36 20 0.06 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 -0.14 29 0.29 3 -0.36 30 0.08 31 -0.15 32 -0.14 33 0.17 34 0.14 35 0.41 37 0.28 38 0.72 4 -0.35 40 0.28 47 0.36 48 0.15 5 -0.64 57 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 65 0.15 7 -0.62 79 0.4 8 -0.9 80 0.4 81 0.4 82 0.4 9 -0.9 > 12.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 39 hydrophobe 1 5 donor 1 8 donor 1 9 donor 3 13 18 19 hydrophobe 4 6 7 9 38 cation 6 12 14 17 21 23 24 rings 6 25 26 27 28 30 31 rings 6 4 5 10 12 14 15 rings 6 6 7 32 33 35 38 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 17 > 04367EAB00000002 > 136.73 > 66 > 12107698 1 17274821415333108497 12156800 1 17121076746975433231 12422481 6 18115018594333211226 14020679 6 18060147569111755248 14279260 333 17846232003803926198 14725015 67 18193273224694311735 15274700 242 16733531837269670216 17974551 9 17773037677007928212 20764821 26 18338504340078882206 35225 105 17832950074147436457 4112364 45 17410804375145415057 5265222 85 18262532510590300076 > 775.69 9.18 5.7 3.67 7.27 4.36 -3.72 -6.95 0.66 -1.74 -0.14 -1.41 0.27 1.45 > 1643.822 > 430.8 > 2 5 10 $$$$