4646915 -OEChem-05072402493D 34 34 0 0 0 0 0 0 0999 V2000 2.0220 1.0951 1.3687 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -2.7857 -0.0337 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -1.7776 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -0.3335 0.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.8736 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -0.9435 0.4331 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 0.9704 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 2.1445 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 0.1991 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 2.8573 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 -1.6023 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 0.2568 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 0.0493 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 -0.9592 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 1.3338 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 -0.5108 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 1.8799 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3819 0.2921 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 1.3423 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 -0.5969 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 0.8698 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 1.7975 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 2.8568 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 3.2518 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 3.6958 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 2.1781 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 0.3042 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -2.7725 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3052 1.6954 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -0.3574 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -0.1376 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -1.5686 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -0.4293 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 2.7023 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > 4646915 > 0.8 > 3 50 288 196 230 121 76 40 245 281 30 115 180 88 266 16 224 260 217 37 211 272 151 71 201 155 238 29 73 15 109 129 247 165 14 64 222 181 227 270 47 161 183 10 169 194 83 152 113 54 148 166 163 257 48 46 205 106 284 244 159 185 258 267 123 193 176 241 49 262 177 81 285 219 157 223 167 17 156 234 34 23 279 265 209 104 142 225 199 143 94 130 187 128 232 178 168 208 253 278 86 70 138 51 27 147 57 141 158 101 191 97 96 116 282 210 63 174 154 53 255 188 280 13 33 90 28 248 276 80 127 79 125 149 68 243 112 263 218 150 215 120 250 36 172 119 55 140 124 231 283 216 59 122 242 5 252 107 228 43 179 139 93 268 78 35 237 75 271 100 132 251 42 118 233 213 229 197 26 61 200 269 77 287 202 264 274 221 212 126 99 110 52 22 82 45 259 162 60 6 160 117 85 186 91 195 56 286 74 182 175 249 207 184 189 146 67 239 173 12 66 41 65 153 19 240 135 18 131 44 108 144 137 38 98 92 214 261 25 4 254 235 32 24 204 62 192 103 246 9 226 289 170 273 198 206 111 203 277 171 31 95 2 105 256 133 69 8 114 89 275 102 236 190 84 87 136 11 220 164 134 58 145 7 72 1 39 20 21 > 19 1 -0.08 11 0.5 12 -0.18 13 -0.05 14 0.71 15 -0.15 16 0.18 17 -0.11 2 -0.38 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.37 34 0.15 4 -0.73 5 -0.43 6 -0.43 9 0.3 > 8 > 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 1 12 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0046E80300000003 > 22.5383 > 37.091 > 10498660 4 18411132545907161753 10608611 8 18200880681079628586 10646746 165 18341051903956387856 10670039 82 18119823653536691852 11595378 159 17822003233639616091 12403259 415 18130233773508355130 12596602 18 15719689730864211489 13134695 92 16702307841190853856 14251752 14 18261122838120542358 14251757 17 18343867701368837680 14957384 54 17895460454139966793 15961568 22 17902510724571584532 17834072 32 18335981982884868997 18186145 218 18201447986214225634 20645477 56 18411147922238182547 20645477 70 17346331392440150438 21065201 7 18337956791604332490 21503847 285 17313395547463214668 21864079 5 17749681795212857820 231179 274 18411140221108308018 23402655 69 17560810965233058944 23503958 25 18260557731255073457 23557571 272 18338808917500373255 23559900 14 18060427898165381034 3268164 11 18270956976908256911 341906 21 17676486116646406245 3524813 1 18410011005545241753 4028521 119 18413671296838706929 43658 37 18118952604309565157 5281201 14 18058742427990412566 633830 44 16916524613139862680 7808743 9 18187370934290613308 > 336.74 10.19 3 1.38 0.16 0.13 -0.22 4.78 -1.46 -3.86 -0.82 0.33 0.57 2.55 > 650.519 > 206.2 > 2 5 10 $$$$