6992341 -OEChem-12282218353D 40 39 0 1 0 0 0 0 0999 V2000 0.1180 -1.4539 1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 1.9760 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 2.7048 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -0.3655 -0.3421 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 -3.3719 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 1.9436 0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 0.4290 0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2683 -0.3580 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -1.9352 -0.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3204 -1.5891 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -0.0900 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.2489 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 0.1946 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 0.3444 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -0.6752 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 1.8028 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 1.6927 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 0.6197 1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 -1.3221 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -1.6025 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -2.1278 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -1.9428 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 0.4644 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 0.2770 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -0.2688 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -0.1992 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7549 -0.3354 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -0.3237 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 0.6235 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 1.2444 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 0.2385 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -1.2690 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -1.2543 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 2.0925 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 2.2305 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 -3.8569 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -3.7232 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3915 1.4375 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 1.5660 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 2.8781 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 40 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > 6992341 > 0.8 > 1 86 178 206 265 15 67 72 122 8 148 249 14 224 215 99 232 159 183 102 171 101 239 234 245 211 38 156 78 184 176 213 89 181 280 81 217 212 270 84 60 137 150 117 116 235 131 197 52 210 251 74 220 13 182 5 100 125 128 83 145 240 44 246 199 279 151 269 107 59 268 187 11 193 140 169 48 103 255 119 91 3 138 33 277 208 98 139 256 195 243 167 93 130 247 124 252 30 112 25 192 50 51 115 6 56 63 203 2 120 73 45 129 186 228 41 20 259 160 154 34 236 136 79 126 190 17 180 165 225 58 157 111 244 96 92 230 254 35 108 54 231 188 29 177 271 61 223 31 155 242 28 226 9 241 76 105 205 266 19 66 82 200 248 264 114 12 142 216 168 262 281 253 201 238 172 147 222 174 69 110 39 42 233 143 95 221 127 173 49 146 164 179 113 196 10 202 141 4 166 132 70 276 123 185 134 94 278 274 106 18 219 36 7 153 194 189 257 47 88 97 207 175 53 118 27 218 260 250 37 43 85 23 22 162 227 198 87 149 24 204 62 273 263 237 163 170 55 32 209 267 57 152 275 90 161 26 258 40 144 272 104 135 75 121 158 68 191 65 77 46 71 229 133 64 21 261 214 16 109 80 > 17 1 -0.57 12 0.57 16 0.66 17 0.27 2 -0.65 25 0.37 3 -0.57 36 0.36 37 0.36 38 0.36 39 0.36 4 -0.73 40 0.5 5 -0.99 6 -0.99 7 0.36 9 0.33 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 16 anion 3 8 14 15 hydrophobe > 17 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 006AB1D500000001 > 14.948 > 50.808 > 12173636 292 18197212774835476127 122479 349 18335986458219309355 12500047 106 17988072417743133290 13544592 145 18130512951047243382 14123255 52 18413105035792314011 15295992 7 18040722501552183025 15442244 35 18264199374148614302 1601671 61 18334859359858166638 17041 49 18188758561494326834 17834072 32 18412545401479889673 17834072 8 18059299764258125910 1798214 20 9439399112868006057 18186145 218 18187357774536847630 18511873 20 18335977649120046346 19078846 21 18187639241477401106 20645477 56 18058167400293848403 20653085 51 18337396057521706843 21069387 34 16558484019116632566 21501502 16 18047181132080974782 21524375 3 18408037425286444047 22094290 62 18335134319200820486 231179 274 18188487965601179093 23402539 116 17988631995782853597 23557571 272 17774153655540187250 23558518 356 18044657739588795003 23559900 14 17775003497194141314 23598291 2 18191294095380011510 3060560 45 18270118994181149255 474 4 18339364072377925889 6328613 192 18337113458044507300 633830 44 18334575767251835919 6430166 295 18410570682464083835 7164475 11 18053658359011778095 7832392 63 18337388352582012132 > 317.3 9.28 2.92 1.05 8.2 0.43 0.09 -6.2 1.53 0.97 -0.5 -0.78 0.01 -0.43 > 601.964 > 195.4 > 2 5 10 $$$$