45878472 -OEChem-03292402523D 41 43 0 0 0 0 0 0 0999 V2000 -6.3805 -2.5805 -0.0379 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 0.8893 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 2.9342 1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 0.4931 -2.4911 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2315 1.7397 -1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 0.5970 1.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 0.6178 -1.4695 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3383 -0.6009 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -1.1585 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 1.8539 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 1.9076 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -0.5528 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 0.4321 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 1.1700 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -2.3063 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 2.8353 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 0.1986 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 2.3565 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -1.0949 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -2.8484 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -2.2428 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 0.3913 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -0.9331 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 -0.5475 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -1.8719 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -1.6791 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -0.4021 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -1.3326 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -0.4523 3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.3081 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 0.3341 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -2.7898 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 3.7439 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 2.8301 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -0.6339 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 -3.7419 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -2.6649 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 1.2626 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -1.1186 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 -0.3980 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1505 -2.7532 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 45878472 > 0.8 > 10 285 45 214 216 250 19 81 263 157 153 283 230 158 191 119 15 94 168 226 50 22 115 127 212 254 239 130 150 178 219 2 222 106 24 215 164 179 213 41 286 227 170 95 284 200 231 205 192 123 35 201 269 32 257 184 267 204 266 240 224 183 186 218 126 93 114 235 80 20 30 88 187 124 87 122 207 196 96 89 4 64 253 264 188 210 34 174 40 55 221 268 135 90 3 220 251 5 47 155 16 33 232 159 160 143 233 182 280 59 110 234 236 133 140 246 131 53 58 274 11 132 162 181 57 71 62 225 203 8 56 262 46 120 256 244 26 38 272 271 149 279 243 99 165 147 54 112 282 261 128 76 173 74 276 66 278 277 70 125 242 223 28 176 1 129 189 78 69 252 154 103 247 14 109 27 105 100 77 287 144 217 148 198 82 36 241 281 265 63 85 199 248 139 255 61 229 60 197 288 98 169 84 52 151 7 145 49 152 172 111 206 138 208 79 194 48 238 102 73 142 13 108 118 29 259 17 51 113 75 42 117 180 166 258 121 249 175 185 270 25 171 167 134 97 83 43 193 211 104 44 23 39 92 31 245 136 141 107 68 275 209 21 161 202 195 101 237 177 9 6 156 146 163 18 65 67 260 91 12 137 190 72 273 86 37 116 228 > 36 1 -0.19 10 0.71 11 0.05 12 0.13 13 0.3 14 0.09 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 5 -0.52 6 -0.66 7 0.91 8 0.44 9 -0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 5 2 11 14 16 18 rings 6 17 22 23 24 25 26 rings 6 9 12 15 19 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02BC0CC80000000A > 71.2785 > 40.68 > 10622 236 17753317682777506338 10928967 22 18272367564354027415 11796584 16 18125160437868634190 12363563 72 17988076695124079416 12633257 1 16486966319415429631 12892183 10 13183019605585285855 13402501 40 18341892974496729095 13631057 29 18338803308536867670 13955234 65 17843678000505023001 14251740 57 18199462345988382803 14251751 18 18337667521129935042 14251764 30 17560817493341048646 14848178 96 10881674677076964687 14866123 147 18125439710134049929 15664445 248 17968940945168630533 17492 89 18267589001110141062 17909252 39 18412545379868410402 1813 80 17060063622731623904 20626108 58 18043520621802167714 20693207 138 18335687330980012901 20775438 99 17977088378081145283 21033650 10 16877934993758893893 21756936 100 8429440503924736266 22393880 68 17385999529464331245 22950370 63 18410018732428316233 23559900 14 18333444348686577357 2838139 119 12035735344075364603 3004659 81 18040432179169805767 329604 57 18410014299800839022 3421961 26 18342733061477652809 38570 142 13685149094528395242 439807 62 18260271845885175663 46194498 28 17241891089446794461 5486654 36 18271252629756420609 6669772 16 18055630879363212584 6823239 73 18340474612948975217 7495541 125 18130784551577232778 960060 61 18187363268322213183 > 494.35 12.26 3.3 1.68 9.35 0.39 -0.26 -12.18 3.28 0.06 -0.4 -1.72 0.6 0.56 > 1080.329 > 270.5 > 2 5 10 $$$$