2103436 -OEChem-05032419393D 48 50 0 0 0 0 0 0 0999 V2000 -5.6437 -0.6679 -1.0030 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 2.1541 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 4.6370 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -2.7526 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -3.0234 1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -3.4330 0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 4.9868 0.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 3.0817 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6205 1.8739 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 3.4913 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 4.0337 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 1.1085 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -1.2393 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -0.1679 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 2.9781 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 4.0931 2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 1.3135 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 -1.0344 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 0.2420 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -4.0276 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -4.0360 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -2.5700 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 -2.4355 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 -3.1651 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -1.1150 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 -2.5669 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 -0.5167 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -1.2426 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 1.5171 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 1.1088 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -0.3676 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 3.7750 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 2.5396 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 2.2055 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 5.0458 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 3.9802 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 3.2902 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 2.3055 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 -1.8586 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -4.1836 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -4.8155 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 0.4018 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -3.8486 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -5.0110 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 -4.2063 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 -0.5452 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 -3.1334 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 0.5149 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 22 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 M END > 2103436 > 1.2 > 1 263 281 306 177 248 40 186 108 321 234 103 283 38 102 221 69 280 293 260 12 52 97 290 277 299 188 315 196 204 119 253 133 28 122 250 91 213 58 189 231 136 118 302 53 245 296 244 159 169 185 27 301 268 288 128 81 325 145 276 105 322 106 109 211 48 6 100 178 42 167 310 264 218 279 9 148 176 202 10 233 17 41 179 303 255 165 274 121 131 114 182 8 200 240 155 287 7 258 129 44 82 126 113 209 140 30 135 247 68 160 26 239 271 171 201 320 183 20 311 291 21 174 2 137 300 93 51 191 127 152 265 23 87 47 312 156 217 124 65 314 158 227 25 273 224 256 203 116 18 50 207 195 316 210 214 96 54 101 216 187 35 246 90 14 98 63 298 19 151 57 270 94 67 192 259 205 99 60 123 144 319 141 32 317 110 36 95 184 223 71 61 111 249 138 73 72 206 37 292 161 45 92 208 295 85 193 66 125 146 190 262 219 150 212 78 104 275 229 251 278 269 226 149 39 168 173 323 147 194 308 266 13 77 307 305 117 162 34 134 261 11 222 318 76 289 313 120 215 3 154 309 89 180 5 199 83 286 232 24 31 304 75 55 107 197 4 225 88 115 272 285 157 166 74 228 22 235 238 59 243 252 294 163 230 175 130 241 237 257 143 49 70 132 15 84 43 46 142 324 80 86 181 29 164 170 284 16 198 153 242 297 112 139 267 64 79 254 33 282 62 220 172 236 56 > 36 1 -0.19 10 -0.04 11 0.11 12 0.08 13 0.09 14 -0.15 15 0.18 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 22 0.63 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.02 31 0.15 38 0.15 39 0.15 4 -0.43 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.57 7 -0.41 8 -0.18 9 0.46 > 9 > 7 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 7 8 10 11 rings 6 12 13 14 17 18 19 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0020188C00000001 > 73.6275 > 35.524 > 10190206 1 18190770633967391862 10439779 11 17979342394049735850 10675989 125 18334855008803094546 12788726 201 18337673022993538978 13631057 29 18411984637834134020 14466204 15 17905603664350488506 14681490 219 18410571765228547791 150020 26 17826811526974218243 15210252 30 17969224615057563700 17138139 8 17693617499928953597 20567600 299 18051694648292115551 20764821 26 18264478508310224095 21344244 78 17827325849061067131 22113638 7 18196370544348840926 23559900 14 17905885130600334983 3027735 51 18337955563137904681 4403749 210 16252485891880865841 463206 1 18337961206645972655 50150288 127 17700972133302111597 6287921 2 17037545929484546095 653340 110 18339634534963570434 > 534.63 8.77 8.07 1.39 6.2 5.85 -0.2 -5.95 3.23 -2.34 -2.26 -0.18 1.63 1.13 > 1144.64 > 298 > 2 5 10 $$$$