3243472 -OEChem-04252403583D 56 59 0 0 0 0 0 0 0999 V2000 -6.6852 3.7072 0.3949 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7456 3.0545 0.2133 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4176 2.9444 -1.5052 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -3.5047 -1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.2516 1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3386 2.8947 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -0.8871 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.8902 -0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 -0.9543 -0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -1.5041 1.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 0.0335 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 -2.3113 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 -0.6742 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 -2.5054 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 -0.4217 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -2.4767 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -1.7758 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 0.8860 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 -1.2371 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -2.5194 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 1.3519 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5856 -0.7714 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9635 0.5230 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -1.8487 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 2.7351 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -0.7633 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2222 0.1763 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1321 0.3447 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 0.9230 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 1.2583 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 1.8365 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3165 2.0041 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4200 3.6238 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 0.4251 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 0.8836 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -2.8298 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -2.7641 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 0.0222 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -0.9805 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 -3.5729 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 -2.0365 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.7601 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.7103 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 1.5484 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 -2.2472 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -2.5904 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -3.5494 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2843 -1.4155 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9619 0.8677 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 -0.2186 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 0.8146 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8840 1.3847 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4560 2.3827 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2897 4.2848 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5959 2.9599 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 4.2644 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 16 2 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 24 2 0 0 0 0 9 26 1 0 0 0 0 10 26 2 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 3243472 > 1 > 2 80 79 18 78 112 98 149 231 130 56 265 211 69 71 248 246 170 134 196 202 70 89 117 61 123 217 45 220 96 210 221 194 159 264 110 263 97 55 5 109 114 227 244 95 269 174 84 214 3 29 125 237 238 216 156 245 72 207 195 252 261 236 143 128 249 203 182 7 176 47 16 86 1 133 100 273 135 53 168 228 178 74 192 4 224 39 26 175 166 259 171 108 83 103 49 251 122 88 43 255 15 226 77 258 271 28 63 161 240 257 185 233 268 120 14 23 19 50 102 197 35 113 250 46 24 42 148 32 8 60 59 118 201 105 48 155 101 235 242 254 146 107 184 144 124 253 215 126 21 190 153 119 6 180 90 183 212 36 147 179 76 206 230 62 270 213 33 99 186 163 131 81 189 85 188 260 262 169 27 241 58 138 106 41 30 204 132 38 140 129 243 20 160 223 219 52 150 104 229 157 9 267 187 34 40 191 151 73 162 65 64 82 193 136 199 31 93 51 44 13 87 94 239 247 225 208 91 12 181 164 25 173 200 75 121 142 57 165 177 92 10 54 111 209 205 234 137 145 266 22 256 154 222 167 274 127 141 172 152 115 139 116 11 272 232 37 17 218 67 158 66 68 198 > 41 1 -0.34 10 -0.41 11 0.37 12 0.37 13 0.3 14 0.3 15 0.1 16 0.57 17 0.06 18 -0.15 19 -0.15 2 -0.34 20 0.18 21 -0.14 22 -0.15 23 -0.15 24 0.3 25 1.16 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.57 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.02 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.36 7 -0.84 8 -0.66 9 -0.57 > 9.2 > 8 1 4 acceptor 1 6 acceptor 1 7 cation 3 9 10 26 cation 5 5 9 10 24 26 rings 6 15 18 19 21 22 23 rings 6 27 28 29 30 31 32 rings 6 7 8 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00317DD000000002 > 89.5104 > 40.598 > 10 15 18410013234775849211 10119406 146 11743831478913054069 10168742 298 11671481410930561257 10280341 67 18058997480808639776 10939801 23 18408886243867873636 11578821 258 18411700980771963361 11828532 37 10809351044496470100 12013929 112 12175352349485153931 12120059 9 12103843446193484030 12133447 93 18341625827957933276 125118 31 18410012104776885386 12522641 68 18060418040393310503 12539765 74 18272935994754400982 12592606 108 9943811084306042784 13165053 182 17984424032658819417 13782708 43 9006474114850630135 14040221 97 18411421700232669861 14201967 126 18336548330537977012 14251757 52 18409448068370870090 14294032 229 18059569239123287327 14394314 77 18335137639685846636 14931854 50 17060621079406088898 15188451 53 10737272559964935054 15350500 55 18411135822808680079 1577012 14 18342734152721716326 16989713 51 17130417111608291327 16990366 60 7853572396852245766 16994733 274 18407755936902475907 1754908 1 16153428354606540752 17899979 19 18343025501495821241 19302320 297 18187367692603284700 19303781 99 10737287986659216466 20505436 4 18411415151131015622 21095123 293 18337392738245196948 21130935 74 18041282063347023171 21585482 111 18410855447586684156 23516275 100 18267302037260581181 23569943 247 8213848298637613717 23576562 1 15697138790169566697 24771293 8 18409165540868729015 25025965 108 12035735366489569121 25242607 90 11963397357392211885 2851757 41 8214149577318265744 3525247 18 17831854660653191701 3711267 37 18410865377709483864 3918712 181 18202278122226144040 3986486 107 16128389181430086962 406291 66 8862943879354834788 4169191 19 18272653412049848929 4366758 26 18190748720676008564 437795 150 12607393430401163749 4403749 210 18410575090024507551 444735 82 18410578348906815246 5718773 13 9115129506842148494 6201320 82 18200607899460279241 6289498 60 18409728452447448336 636775 72 18410575093928539201 6438161 24 9583521997588631254 6698420 124 18041279950655337914 9689198 14 18411705395887054178 9962374 69 13479423819750389354 > 619.77 35.47 4.29 1.25 18.52 2.19 0.08 42.08 4.6 -1.44 -1.51 0.96 -0.17 -1.38 > 1335.537 > 343.1 > 2 5 10 $$$$