71152279 -OEChem-05062413153D 52 53 0 1 0 0 0 0 0999 V2000 0.4775 -3.1553 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -2.9269 -1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6047 -0.0421 1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0160 -0.4713 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 0.0320 -0.9756 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2914 -0.1227 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -1.0889 0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3333 0.0894 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 -0.1513 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 1.4550 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 0.0224 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -1.0191 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -2.4738 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -0.1755 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 2.4353 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 1.7737 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -1.3893 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -0.5847 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 -0.0899 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 3.7344 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 3.0726 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9616 4.0530 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 -1.3251 1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -0.5205 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 -0.8907 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7048 -0.2407 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -0.0972 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 0.5994 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -1.1101 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -1.0010 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 1.1116 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 -0.5927 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 -1.1643 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 0.5491 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 1.0247 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -0.6934 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4558 0.5712 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -1.1534 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 2.2011 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 1.0425 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -1.7308 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -0.3146 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -0.8776 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2251 0.8846 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 4.4978 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 3.3221 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 5.0647 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -1.6139 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -0.1886 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -4.0357 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 -0.8422 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5287 -0.1170 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 13 2 0 0 0 0 3 26 1 0 0 0 0 3 52 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 24 2 0 0 0 0 18 42 1 0 0 0 0 19 26 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 M END > 71152279 > 1 > 1 228 38 146 212 126 11 246 215 258 99 140 156 39 223 76 237 247 6 216 149 68 107 192 128 227 31 164 95 64 96 143 20 74 207 2 25 52 28 58 132 152 218 249 93 100 264 91 50 70 198 219 129 137 117 40 214 120 29 138 78 241 226 181 257 183 112 203 171 37 122 79 205 170 191 48 186 193 197 161 154 231 133 80 121 162 253 222 190 185 234 163 229 81 4 199 173 110 114 34 259 85 60 19 260 265 236 200 116 43 13 208 209 56 8 62 36 124 113 188 145 235 88 82 109 106 141 248 211 51 251 201 167 33 202 115 179 189 105 263 97 125 210 15 182 61 175 256 159 134 168 26 174 254 119 111 232 44 69 22 242 102 75 98 158 262 245 72 130 261 155 84 195 243 148 213 184 45 73 63 136 104 206 165 53 35 41 49 244 169 142 24 83 12 30 42 18 221 220 65 255 160 127 71 32 177 153 86 16 144 101 77 89 54 66 14 150 123 230 3 176 204 178 166 92 67 131 23 151 238 147 57 94 87 196 252 180 103 233 118 194 5 240 157 172 47 90 9 46 225 135 7 239 17 139 217 250 108 59 187 10 21 27 55 224 > 33 1 -0.65 10 -0.14 12 -0.14 13 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.66 3 -0.65 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.5 51 0.15 52 0.5 7 0.2 > 11 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 13 anion 3 3 4 26 anion 6 10 15 16 20 21 22 rings 6 12 17 18 23 24 25 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 043DB29700000001 > 56.5804 > 40.713 > 10162869 55 18201429295508161623 1100329 8 18339076103199991886 11646440 116 18272650121292361035 12035758 1 18264468703168958328 12107698 1 18408319974168580673 12616971 3 18130784595091395677 13140716 1 18267296710846219982 13533116 47 18260268577420130393 13540713 5 17984128533510158191 13878862 14 18337935888563083645 13899415 154 18410295800758109740 14118638 360 8430327840173848327 14170010 4 18410008866345527760 14849402 71 18339361980075563001 14955137 171 18342742914348991958 15183329 4 7853575708704469135 15475509 35 17240751874445041065 15840311 113 17275100647972640928 15927050 60 17979635968355468588 17980427 23 17702363208731490212 18365409 1 17202750635434639143 20721686 146 14836114498971242224 21344244 78 18273208686396033433 22224240 67 18341325643391783866 23558518 356 17615681178410673868 23559900 14 17240769523251727469 24771293 8 17987216985064886632 3178227 256 18335421270445618875 3411729 13 18268425922906441080 465052 167 18040715848843208090 5104073 3 18339083825962692587 57527358 35 15336834357940149094 58260988 587 17386862779722172004 7495541 125 17967816063089064210 > 511.59 16.86 3.73 1.48 50.8 3.65 -0.19 -6.32 -6.39 -5.4 0.2 -0.81 -0.08 -0.71 > 1056.958 > 290.4 > 2 5 10 $$$$