3202937 -OEChem-05052413023D 56 59 0 1 0 0 0 0 0999 V2000 -4.8768 2.2970 -0.3158 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -4.7209 -1.9485 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 1.2629 -1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 1.6416 1.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -0.1160 -1.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 -0.5464 0.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 0.4736 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.5584 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -0.5340 -2.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 0.8084 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -0.5514 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 0.3303 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -0.4402 0.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2362 0.2092 1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -1.8771 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 0.5850 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -0.5726 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 1.5904 1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 0.3934 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -2.6799 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -2.3436 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.0267 4.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 2.1895 3.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 1.6978 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 1.4076 4.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -3.9493 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -3.6128 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -4.4158 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 2.5324 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 3.6790 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 3.6772 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 0.8775 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 2.1838 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 2.2147 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 -0.1791 -3.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -1.5302 -3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 0.6692 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3543 1.3675 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 -0.7376 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -1.3497 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -0.8514 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -1.4476 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -1.6493 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 2.2406 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7291 -0.2964 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -0.0382 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 -2.3276 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -1.7318 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -0.5820 5.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 3.2648 3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 1.8743 5.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -3.9768 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -5.4042 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 2.3337 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 4.4647 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5024 4.4201 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 26 1 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 25 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 29 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 3202937 > 1 > 1 243 164 290 73 215 76 125 168 285 207 136 96 100 256 5 113 103 195 126 209 161 152 115 180 185 85 242 262 147 198 58 274 19 111 137 246 186 151 78 178 104 231 33 234 205 68 271 124 255 112 167 122 97 233 27 283 192 153 183 145 269 220 259 289 81 266 237 56 191 179 25 144 210 199 28 155 92 54 107 42 174 232 282 219 23 270 14 143 239 175 127 288 99 214 163 268 189 181 156 30 108 7 132 160 222 224 106 40 94 109 221 129 247 120 204 34 275 277 216 135 228 217 193 206 281 261 172 169 101 74 249 157 194 57 213 79 102 258 51 131 154 267 223 241 139 41 71 123 236 148 82 212 182 84 227 171 117 196 254 225 250 146 86 119 90 252 257 286 240 116 62 50 95 211 149 53 260 287 87 197 48 184 142 200 202 46 176 140 130 229 159 18 158 162 279 173 39 128 4 80 69 121 245 230 284 91 66 11 38 263 251 52 32 45 201 43 188 218 203 89 226 31 141 20 3 265 26 8 93 133 187 6 77 208 110 72 59 138 98 134 244 61 150 12 55 75 248 291 273 235 177 10 165 170 278 60 17 16 9 118 105 37 280 36 2 114 272 70 166 276 49 83 67 190 24 47 22 238 253 63 264 35 15 64 21 29 88 65 13 44 > 40 1 -0.08 12 0.57 13 0.5 14 -0.14 15 0.12 16 0.57 17 -0.15 18 -0.15 19 0.24 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 4 -0.57 41 0.37 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.48 7 0.3 > 10 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 24 29 30 31 rings 5 7 8 9 10 11 rings 6 14 17 18 22 23 25 rings 6 15 20 21 26 27 28 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0030DF7900000001 > 97.115 > 35.524 > 10165383 225 18196679353219759329 10258939 38 17905332076404434120 10721379 63 17328594921148393845 10985338 15 18412824698914151313 11049842 53 18118107087640185963 11297750 10 17843685701560654358 11578080 2 17914906558490955840 11582403 64 17387434362110919052 11763715 3 17610874048443062298 12160290 23 18265881614418362683 12293681 25 17629183094852498919 12788726 201 15796851326302197400 12977781 61 17272824701948139982 13149001 5 17775000197952103270 14022347 108 17757268554515544947 15328829 1 17386265688603546872 15775530 1 17843672507315112576 15878777 1 13522647803559746154 18681886 176 17897719864825474692 19319366 153 17267538005270796985 21716022 299 17336193667398264471 23419403 2 17488190489618366504 244849 19 17632289133427385737 394222 165 17241613810026150392 > 612.84 8.82 5.28 4.06 3.7 5.63 -4.7 -8.03 7.39 -9.07 2.73 6.04 -1.03 1.38 > 1307.449 > 341.8 > 2 5 10 $$$$