70120410 -OEChem-04252401173D 70 73 0 0 0 0 0 0 0999 V2000 -2.6410 3.5469 2.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -2.1374 2.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -2.0492 0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 2.3161 -0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6453 0.6226 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -1.4419 0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 -0.4187 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 0.8849 -2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -0.4835 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 0.9733 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 1.7559 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -2.4855 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 1.5584 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 3.1276 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 -1.6784 -2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 2.9432 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -1.5695 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 3.7212 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 -1.9227 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.9584 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -1.4887 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 -1.8331 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -1.3547 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.0675 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -0.8379 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.9651 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 -1.3096 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 -0.8757 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 2.7055 3.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.5084 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -1.6937 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -1.2031 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 0.9992 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 0.1434 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -3.4100 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 3.1222 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3138 1.1208 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 0.9281 -3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 1.1561 -3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -3.2523 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 -3.0181 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 0.9126 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 3.7281 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -1.9458 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -2.5466 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -1.4619 -3.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 4.7970 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 -1.5679 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 -2.1651 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -2.1478 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -0.0979 3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 0.0425 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 1.0720 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3312 -0.6310 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 -1.2392 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6353 -0.4686 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 3.3495 4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 2.2149 3.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5692 1.9895 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 1.1283 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -2.7305 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -3.5055 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -3.8934 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -3.9374 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 2.7957 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 3.1786 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 4.1390 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3070 1.4656 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 0.3306 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 1.9657 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 17 2 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 33 1 0 0 0 0 4 36 1 0 0 0 0 5 34 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 3 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 70120410 > 1 > 2 240 121 261 306 136 235 59 148 25 160 273 47 151 138 165 64 238 38 141 123 159 49 208 179 195 311 199 65 305 253 105 101 229 232 99 32 260 111 265 162 26 118 203 211 129 119 157 37 219 309 180 93 191 264 188 241 291 174 248 60 139 233 50 90 31 231 228 171 192 257 91 23 236 145 284 193 52 30 80 258 115 268 113 181 168 239 285 58 83 75 62 68 106 202 183 271 132 223 51 209 304 244 290 262 88 20 224 167 217 125 163 102 56 137 282 142 170 114 255 150 252 303 300 187 166 308 176 237 158 201 286 100 152 277 108 149 104 212 42 275 79 259 293 109 246 178 214 36 53 287 146 46 21 215 57 175 263 28 234 218 27 147 84 190 45 266 128 297 172 124 210 206 281 44 112 213 131 225 18 200 92 296 94 55 276 169 312 69 74 278 78 173 243 13 72 98 39 247 86 299 295 245 280 29 95 40 41 269 96 185 216 220 54 267 249 302 230 227 130 272 70 279 254 184 34 292 16 66 33 9 270 242 205 156 116 274 117 186 7 221 24 198 154 307 120 197 289 19 87 153 189 207 76 43 182 73 135 35 8 48 71 89 194 301 298 82 77 107 5 63 226 222 61 288 177 122 6 97 294 256 81 67 14 133 126 140 250 161 144 251 17 134 310 103 127 3 11 15 12 4 164 10 22 155 196 283 110 85 143 1 204 > 48 1 -0.36 10 0.03 11 -0.14 12 0.44 13 -0.15 14 -0.15 15 0.14 16 0.08 17 0.62 18 -0.15 19 -0.14 2 -0.57 20 -0.12 21 -0.15 22 -0.15 23 -0.18 24 0.14 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.08 34 0.08 35 0.28 36 0.28 37 0.28 4 -0.36 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.47 60 0.15 61 0.15 7 0.08 8 0.28 9 -0.28 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 7 8 9 10 11 rings 6 10 11 13 14 16 18 rings 6 19 21 22 26 27 28 rings 6 25 30 31 32 33 34 rings > 37 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 042DF3DA00000002 > 169.2885 > 50.842 > 11578080 2 16412700807956667073 11582403 64 14857207255540423965 12107698 1 18411697686436088662 12156800 1 17485967148812411641 12788726 201 18342734105360544571 13560911 43 17676757773792459044 13726171 33 16227426497443631405 14118638 360 18411980248572339786 14347332 77 18336257964482434994 14674994 50 16154574089168209627 14713325 29 17916585319794482603 15082195 135 17677064512141014214 15131766 46 15982263114766356344 15276724 80 18413670222785659393 15338160 23 18130515141190505049 15840311 113 17968097551905342661 15849732 13 12967131627253939779 19311894 1 18048313349953664812 21779490 13 13552853437017182136 21792965 302 17057219336890978582 22121540 332 14044083359508110723 221357 26 18333729126788485702 23559900 14 18187921845555977822 350125 39 18408603664904862470 469060 322 16732985310363314343 497634 4 18334856082803505278 508706 21 17167867426742219052 5104073 3 18339634543901801162 6081469 158 18131344199386787895 > 727.12 15.15 4.11 2.31 17.12 2.98 0.18 -6.22 0.59 -0.79 0.82 -2.54 0.8 -1.44 > 1574.676 > 402.2 > 2 5 10 $$$$