68740433 -OEChem-04232406353D 81 83 0 0 0 0 0 0 0999 V2000 -3.5915 4.1277 -1.0095 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 1.1290 1.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 0.4716 -0.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 1.6018 -2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -0.2868 -0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 0.9749 1.5484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -4.5121 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 -0.7376 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -3.6750 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 -5.9768 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -3.9284 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -4.2693 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -6.5673 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 0.4362 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0492 -1.4743 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -5.7278 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -2.6680 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 -0.0099 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -1.9167 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 -2.1048 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.7460 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -0.8244 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 0.6420 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 1.9112 2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 3.3500 2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 3.5432 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 3.3779 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 3.8867 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 3.5565 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 4.0653 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 3.9002 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 2.4523 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 2.0137 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 2.4888 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 1.4959 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -4.4959 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 -1.4508 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -2.6487 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -3.6128 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -6.0512 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -6.5765 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -4.6664 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -3.7159 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 -3.6835 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -4.1979 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -6.6295 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -7.5907 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 0.8974 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 1.2268 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -0.8531 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -2.3540 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -6.1408 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -5.7842 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -1.8990 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -2.8924 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 0.8617 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 -0.6672 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -2.6841 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 -2.3798 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -2.8552 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.9112 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8454 -1.1100 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 -0.0468 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.0861 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.0355 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 0.4833 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 1.5922 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 1.8421 3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 4.0197 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 3.6648 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 3.1130 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 4.0170 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 3.4296 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 4.3379 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 1.8488 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 1.0621 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 2.7382 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4611 2.8091 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 1.4884 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3431 3.1566 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -0.1334 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 23 2 0 0 0 0 3 35 1 0 0 0 0 3 81 1 0 0 0 0 4 35 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 66 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 17 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 21 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 30 2 0 0 0 0 28 72 1 0 0 0 0 29 31 2 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 74 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > 68740433 > 1.4 > 1 94 211 306 125 50 352 203 242 255 226 281 243 120 171 11 19 331 275 136 351 185 75 354 172 297 143 283 295 148 321 165 230 199 261 194 144 82 311 232 315 284 340 2 180 264 206 164 355 262 266 98 231 246 314 316 77 205 102 127 191 347 209 338 58 99 140 80 245 233 138 38 124 142 249 224 178 96 236 344 307 8 234 193 293 313 329 320 115 56 177 84 91 317 173 35 337 225 55 139 169 198 132 27 274 153 189 348 182 126 151 29 322 48 217 254 270 279 159 219 129 31 17 229 131 195 162 303 112 90 265 304 34 272 334 251 10 25 170 141 81 296 156 76 154 350 122 163 123 300 276 244 89 40 118 323 222 267 78 37 326 184 273 113 241 310 66 332 235 335 196 290 160 86 221 349 202 46 100 116 353 12 54 26 328 175 166 308 14 343 200 155 23 302 45 9 269 59 13 52 24 220 218 256 215 101 204 345 158 114 69 83 107 285 263 133 346 42 32 64 105 324 210 68 239 51 252 289 39 87 258 152 257 104 106 253 179 128 292 287 228 280 157 260 70 111 212 192 145 207 174 223 238 318 247 4 73 342 227 61 240 93 201 3 167 79 72 146 214 74 149 188 44 7 301 67 250 65 181 95 53 299 186 341 168 121 150 134 183 15 271 333 6 176 57 20 248 305 330 294 213 278 108 277 325 327 197 259 110 97 49 147 103 298 268 288 60 47 18 190 62 187 137 208 85 16 216 41 309 109 286 282 119 339 33 88 30 135 36 336 130 43 237 161 28 92 117 71 22 319 312 291 63 21 5 > 25 1 -0.33 2 -0.57 22 0.3 23 0.69 24 0.3 25 0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.1 32 0.29 35 0.66 4 -0.57 5 -0.66 6 -0.73 66 0.37 71 0.15 72 0.15 73 0.15 74 0.15 8 0.3 81 0.5 > 16.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 3 4 35 anion 3 32 33 34 hydrophobe 6 26 27 28 29 30 31 rings 6 7 9 10 12 13 16 rings 6 8 14 15 18 19 21 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418E55100000001 > 62.8767 > 45.731 > 10032420 55 18055337055516606376 10290309 65 17976260141430527237 10462674 369 18196946680568883486 10864689 126 18337379505672614767 11069576 57 17329138075323221052 11093857 5 18340193138052009385 15351339 4 17981594971062396019 16988056 13 17764316441360865418 16993438 75 18261968361824057795 17627616 140 17548975559904865857 17909252 39 16483308034372696070 19319366 153 17693662519491098340 22223350 30 18339644550236843897 3103668 31 18337400421213929623 4409770 3 18338532849913829914 6609424 69 17836640091010057326 86090 222 18128514038660124369 > 696.56 12.76 10.64 2.13 17.07 17.12 -0.02 2.21 8.06 -19.31 -3.81 0.52 -2.58 3.63 > 1403.143 > 407.9 > 2 5 10 $$$$