63306239 -OEChem-05102421173D 39 40 0 1 0 0 0 0 0999 V2000 0.6799 -2.5204 -1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.9787 0.8785 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -0.4351 0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -0.9525 -1.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -0.6341 -0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3479 -1.8388 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 0.6384 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -2.1651 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -2.1861 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -0.9484 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 0.9247 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 1.5199 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 0.1067 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 2.0928 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 2.6880 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 2.9744 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 1.2298 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 0.0651 2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 1.2630 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 0.1562 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -0.8824 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 -2.7403 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -1.6679 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -2.5338 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -2.9998 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -1.6785 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 0.2628 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -1.2971 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 0.2500 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 1.3172 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 2.3168 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 3.3723 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 3.8829 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 2.0869 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 0.9376 3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 0.0781 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -0.8159 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 2.1284 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 0.1327 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 10 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 63306239 > 0.8 > 1 284 78 221 296 57 121 85 220 135 39 259 251 307 55 148 292 262 17 125 182 237 226 42 104 10 175 12 123 72 247 101 195 96 228 249 18 276 106 114 89 150 286 204 191 23 240 227 158 43 306 149 11 185 77 99 235 141 264 268 80 134 211 67 145 208 25 184 230 83 97 281 297 35 282 133 73 65 50 81 128 29 15 139 203 127 258 241 20 250 53 290 34 244 155 49 103 167 215 231 69 242 5 294 40 79 71 144 223 75 174 188 202 2 173 190 100 275 166 38 197 109 279 176 102 299 91 289 153 45 4 165 187 110 246 84 304 169 271 64 146 260 60 181 224 265 218 138 66 94 41 168 295 137 219 180 229 136 194 48 273 58 140 269 98 93 124 3 70 30 151 222 302 142 56 31 198 19 288 160 212 130 300 238 207 152 52 205 14 303 161 54 22 90 27 256 116 156 143 301 118 266 213 8 193 59 86 305 206 234 179 159 214 62 37 298 201 171 13 261 129 200 163 115 239 287 147 278 21 120 232 9 95 164 257 189 112 82 245 126 132 293 107 36 243 199 46 270 44 209 51 253 88 280 274 170 267 76 192 248 32 117 217 178 105 113 216 254 6 74 63 236 186 291 285 87 177 111 47 210 157 272 255 162 154 172 33 283 92 225 16 252 108 277 7 24 28 61 68 26 131 183 119 196 122 263 233 > 31 1 -0.57 10 0.17 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.73 20 0.16 26 0.37 27 0.36 28 0.36 29 0.15 3 -0.99 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.62 5 0.41 6 0.06 7 -0.14 8 0.57 9 0.44 > 6 > 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 10 13 17 19 20 rings 6 7 11 12 14 15 16 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03C5F9FF00000001 > 43.1313 > 35.521 > 104564 63 18049732810642703668 11370993 70 18053360374038187737 11640471 11 17346049869981143241 12156800 1 15891851407454052277 12553582 1 18339933606136735048 12596599 1 17775007855947429198 128993 33 17905922466249866237 13693222 7 18192722364772557219 14251745 187 18263916657694538984 14251751 93 17393899774335784212 14386348 128 18046368558137861901 14713325 29 15944049674627928508 17357779 13 18050012082275097270 18219364 16 18261121759297910179 18981168 100 18263931105895775755 192875 21 18200581592368060301 20905425 154 18047178666263279886 23557571 272 15913607272450461267 238 59 18337939199396734533 2748010 2 18265058101103590172 350125 39 18119823640028920443 3524813 1 17896033252632265645 7832392 63 18200316489970147375 81228 2 17470177950887758810 > 390.78 5.58 3.21 1.57 0.22 0.33 0.38 0.25 -0.21 1.29 0.01 -1.1 0.11 0.42 > 820.698 > 219.8 > 2 5 10 $$$$