69993369 -OEChem-05092411363D 72 73 0 1 0 0 0 0 0999 V2000 -4.1757 0.7510 0.7877 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 2.5266 0.5172 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 2.2975 2.3081 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -0.0528 -1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 0.8202 -2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 2.3535 1.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 0.5357 0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -1.9172 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -2.0786 -1.9268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 2.9914 -0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 -0.8905 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7663 -1.3876 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -1.6306 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -2.9167 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -0.7176 2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2873 -1.1012 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -0.9590 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -1.1712 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 1.2602 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -1.4641 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 2.6927 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -2.2149 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 -3.2108 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -1.9154 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 2.7950 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 -3.9072 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -2.6120 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 -3.6077 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 3.1293 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 -4.3515 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 2.4838 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 4.0882 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7764 -3.6796 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 2.7972 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 4.4014 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 3.7561 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 2.1065 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 -2.7176 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -1.4736 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -3.4675 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -3.2784 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -3.1912 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 0.3245 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4391 -1.2215 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -0.7376 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 -1.3682 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 -0.0380 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 -1.6844 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 1.0369 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -1.3842 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 -0.1045 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -2.9117 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5213 -2.8599 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -2.1850 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -0.3985 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.5697 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 2.8952 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 3.3518 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 3.2857 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -3.4556 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -1.1400 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -4.6799 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 -2.3676 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -4.4427 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 -5.3796 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 1.7387 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8258 -3.6137 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6419 -4.2533 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8578 -2.6643 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 4.6353 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 5.1530 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 4.0158 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 25 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 49 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 52 1 0 0 0 0 9 17 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 21 1 0 0 0 0 10 25 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 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 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 24 27 2 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 1 0 0 0 0 31 66 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 69993369 > 1.2 > 1 230 190 111 59 222 333 315 322 308 170 199 213 330 231 196 253 261 177 191 77 225 88 197 158 195 185 134 245 162 54 5 299 336 235 290 332 268 19 237 90 296 243 295 341 119 2 151 263 61 18 102 34 105 313 155 81 283 246 276 316 98 236 335 104 150 286 188 37 135 229 224 325 324 137 182 327 93 219 183 143 298 217 109 124 31 36 338 51 278 280 72 58 248 99 302 156 168 239 273 206 87 173 277 30 145 203 326 138 186 48 264 221 275 317 91 57 320 166 305 303 67 122 300 312 20 112 291 82 256 53 92 6 65 144 159 227 179 106 266 107 267 285 212 226 176 96 252 118 85 73 328 62 171 294 289 194 271 198 281 49 95 293 110 337 130 121 287 163 79 208 55 232 310 114 323 187 41 202 331 24 288 140 76 125 178 136 270 228 147 133 234 25 56 321 11 141 223 339 211 47 148 126 342 257 7 152 175 201 167 14 75 301 131 101 184 251 103 129 94 200 279 207 154 128 83 260 307 32 13 161 269 153 123 314 216 97 297 8 247 189 86 26 343 180 306 340 38 132 165 233 9 311 80 210 160 127 78 40 192 238 27 254 172 181 66 309 265 262 142 329 214 193 240 292 108 304 29 120 10 241 46 334 52 113 74 250 3 64 100 146 220 35 274 284 15 205 249 164 319 89 115 71 45 282 244 174 204 149 318 209 22 169 157 255 33 242 12 272 63 258 42 68 60 28 139 43 218 259 50 116 23 4 39 69 215 44 16 84 17 70 117 21 > 44 1 -0.34 10 -0.73 11 0.36 17 0.57 18 0.27 19 0.57 2 -0.34 20 0.41 21 0.36 22 -0.14 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.14 29 0.09 3 -0.34 30 0.14 31 -0.15 32 -0.15 34 -0.14 35 -0.15 36 -0.15 37 1.16 4 -0.57 49 0.37 5 -0.57 52 0.36 53 0.37 54 0.37 59 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 66 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 8 -0.9 9 -0.8 > 15 > 12 1 10 donor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 4 12 14 15 16 hydrophobe 6 22 23 24 26 27 28 rings 6 29 31 32 34 35 36 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 042C039900000001 > 106.4118 > 60.896 > 10190206 1 17972615548163759212 10290309 65 17761779468756433077 10462674 125 16409809332287572230 10675989 125 17617100643348311437 10864689 126 17908702826251036260 12788726 201 18334577975498392358 13692115 27 18343303708007732594 14395042 24 18411981387013006339 14904385 45 18117563044782044515 15001296 14 18409445907997357028 15968369 153 17988350590011020285 20764821 26 18335424586028385553 21344244 78 18047725347440260306 21703447 108 18197210575822711440 22223350 30 18269819952787867184 3882209 13 18193251191400891249 4066623 53 18194381489850143591 44880168 125 18199765647377013946 463206 1 18410576171506823197 5085150 59 17973433305182922593 > 702.09 14.42 7.23 1.78 2.4 3.41 0.3 -13.71 -0.52 -11.6 -1.04 1.46 -0.21 -2.81 > 1461.854 > 399.2 > 2 5 10 $$$$