129275245 -OEChem-10171908403D 43 44 0 1 0 0 0 0 0999 V2000 2.2622 2.3139 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1569 -1.9857 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 -0.2647 1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 1.7483 1.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 3.5085 -0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -0.6824 -1.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -1.3156 -1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -1.1370 -0.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 1.2318 -0.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.3104 -1.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -0.4179 0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -0.7756 0.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 0.6686 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 1.8311 0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -2.0223 1.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -1.8780 1.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.0308 -0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7142 0.4319 -0.1023 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9191 1.5065 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 -0.8572 -1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 1.0506 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 0.4570 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 2.3302 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -0.1633 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 -1.3667 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 -1.1437 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -2.7272 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 -1.1961 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 1.1045 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 -0.2767 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 2.1574 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 1.3163 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8958 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 -0.8624 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -0.5092 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 2.4049 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8830 0.9447 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -3.5496 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 -3.1291 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -1.7933 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -1.9820 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 -2.4862 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 3.0018 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 22 2 0 0 0 0 4 21 2 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 26 2 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 34 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 13 37 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 15 25 1 0 0 0 0 15 27 1 0 0 0 0 15 41 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 29 1 0 0 0 0 19 31 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 129275245 > 1.2 > 1 212 15 248 88 165 154 5 216 118 4 219 91 227 214 31 96 135 111 74 250 63 62 23 237 87 209 24 150 77 22 204 267 6 132 187 218 256 54 215 56 278 283 40 229 120 55 249 225 202 195 167 252 47 199 169 210 196 98 271 122 273 44 207 224 130 61 298 30 160 182 161 34 112 106 174 9 134 59 303 240 83 71 58 57 82 176 38 157 226 153 141 50 266 32 264 260 306 232 85 11 206 159 42 90 270 2 102 116 186 131 49 299 152 308 208 3 285 243 48 36 254 163 304 21 198 211 292 144 101 180 95 231 258 247 93 94 156 16 190 28 238 25 92 171 78 45 17 274 244 189 289 84 228 76 140 146 124 179 155 113 193 115 203 290 275 60 288 217 86 301 14 268 287 104 305 13 137 149 233 8 234 67 284 255 65 272 97 29 205 293 148 166 213 37 162 302 194 188 117 230 164 70 105 72 168 100 20 184 114 138 307 281 12 125 246 121 129 262 277 175 177 185 178 51 172 142 242 223 66 183 263 280 64 68 108 236 110 220 282 241 109 128 80 279 7 265 119 300 33 147 286 19 18 73 191 294 222 69 89 143 133 46 251 27 139 79 52 173 297 245 235 39 145 269 261 291 26 197 123 259 136 127 151 257 221 295 35 170 99 253 81 181 53 296 158 43 126 201 192 276 200 10 75 239 103 107 41 > 37 1 -0.68 10 -0.73 11 -0.73 12 -0.73 13 -0.49 14 -0.49 15 -0.73 16 -0.73 17 0.66 18 0.66 19 0.28 2 -0.68 20 0.28 21 0.57 22 0.57 23 0.69 24 0.69 25 0.69 26 0.69 27 0.6 3 -0.57 32 0.37 33 0.37 34 0.37 35 0.37 36 0.37 37 0.37 4 -0.57 40 0.37 41 0.37 42 0.4 43 0.4 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.73 > 11.2 > 20 1 1 acceptor 1 1 donor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 10 13 18 21 24 rings 5 9 14 17 22 23 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 120 > 07B4956D00000001 > 55.9126 > 101.865 > 10670039 82 18261392230599992012 11069576 57 14907350633284864340 11646440 116 18341623628217259297 12166972 35 17917432076870874600 12633257 1 17749383810523993796 13177829 73 18335420162602246456 13402501 40 18411139129912814664 14251751 18 9583509923712557405 14251764 38 18267861872913780360 14347329 18 18187088369040906360 15183329 4 17561087969006655790 15475509 8 18041857121229073814 21033648 29 18200867504858176762 21279426 13 18338801083643270134 21623969 137 12829205577451512104 21864079 5 18263357002445133899 22393880 68 18343295951090587136 23198884 109 17203613683701180963 23559900 14 9078820854323522799 2838139 119 18413383242003682158 339767 52 9871745771858553385 392239 28 18041856098842111003 4098825 35 17561090176672756039 508706 21 18336260223550473081 5104073 3 17895758366541588755 5385378 56 18187647955882331290 59755656 520 18187085069889429154 6328613 192 17968667137520315988 > 468.84 16.49 2.81 1.28 6.76 1.01 0.01 5.08 -1.67 -2.65 0.36 0.36 -0.24 0.39 > 986.96 > 260.6 > 2 5 10 $$$$