58811465 -OEChem-04252410353D 52 54 0 1 0 0 0 0 0999 V2000 4.8305 2.2923 1.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -2.8661 0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.6699 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 0.7907 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -0.1504 -0.2889 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 0.6381 -1.0027 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7842 1.0785 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 1.8563 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 1.2461 2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 2.0044 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -0.4957 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 0.4328 -2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -1.7648 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 0.9159 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -2.9469 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 1.1209 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 0.0406 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 0.2342 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 2.3947 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -4.2470 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 1.5080 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 2.5881 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -5.0144 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 -0.9375 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -4.1284 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 1.7399 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 1.6123 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 0.2676 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 1.9988 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 2.8122 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 1.6323 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 0.3170 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 1.5211 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 2.8372 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 1.1011 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -0.3069 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.3673 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 0.0768 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -0.8085 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -1.9690 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -0.9702 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 3.2494 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -4.6057 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 3.5873 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -6.0798 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 -0.7781 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 -1.1075 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -1.8596 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -4.2315 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 1.1473 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 1.4801 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4801 2.7902 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 58811465 > 0.8 > 2 231 224 271 161 77 27 104 196 45 235 135 208 263 232 262 242 281 10 97 186 277 264 158 240 179 168 203 284 270 269 241 167 216 209 172 130 129 127 248 139 76 145 159 154 73 83 170 260 137 258 250 226 108 48 118 276 71 274 163 177 57 243 75 171 273 128 37 227 85 93 190 197 143 193 192 279 58 259 246 213 92 184 180 169 238 220 34 194 62 146 254 188 252 125 230 222 133 78 221 150 176 160 247 33 244 210 13 66 228 239 195 182 36 70 251 283 25 82 162 59 91 237 9 107 101 285 42 136 35 63 245 174 157 152 74 116 109 268 275 229 103 22 60 69 51 123 217 185 110 41 117 68 94 183 53 119 165 149 214 199 86 111 88 84 12 189 122 151 28 215 100 257 148 105 198 17 52 166 30 233 225 278 54 126 113 19 206 124 156 29 65 15 141 95 187 280 200 106 43 223 249 23 89 282 255 286 205 18 87 138 181 16 132 50 201 142 114 219 4 212 32 234 11 64 49 61 99 55 56 20 80 266 261 38 191 155 144 102 112 44 90 31 131 47 79 211 121 72 8 267 253 46 1 175 98 24 272 178 14 265 236 153 26 256 204 81 173 164 140 202 7 67 207 120 21 134 218 115 39 5 3 96 6 147 40 > 33 1 -0.56 10 0.28 11 -0.03 13 -0.11 14 0.54 15 0.09 16 0.09 17 -0.15 18 -0.14 19 -0.15 2 -0.28 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.01 26 0.14 3 -0.57 39 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.54 6 0.41 7 0.27 8 0.27 9 0.28 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 2 15 20 23 25 rings 6 1 4 7 8 9 10 rings 6 16 17 18 19 21 22 rings > 26 > 0 > 1 > 1 > 0 > 0 > 1 > 5 > 0381644900000002 > 73.4222 > 40.597 > 10074138 170 18049703407312660546 11070050 100 18272366455982660512 11582403 64 17917985101133879998 12422481 6 18040705935857975858 12788726 201 17539984187741806262 12839892 36 18333450967273163809 13140716 1 18336265652363228935 13533116 47 18195252105796879145 13540713 4 17753048294408010909 13583140 156 18125993867836041029 13692114 37 18342731944523223870 138480 1 17831866741830724487 13955234 65 18194688064330973307 14178342 30 18408323298261874943 14289278 72 18411691098615977618 14787075 74 17988076828563711453 14863182 85 18187943741299051957 15142526 21 18130497630271274801 15230672 131 18408886236248681774 15338160 23 17836354227215833616 15775530 1 17536855698850260332 15927050 60 18412544332234357270 17868525 174 17475796450810981641 17980427 26 18198607861912054230 18681886 176 17969808391407929348 1979834 28 18188502280738180877 21033648 29 18341611551128159216 21120745 212 17542789063352784076 21304303 172 17763179541837426326 21756936 100 18199736107214320848 21796203 349 17619940278182604179 22149856 69 18191050953767153033 22956985 138 17896876547960567098 23559900 14 18044943359577834941 23845131 108 18410567405615332515 3421961 26 17974858272283597223 350125 39 18336552612260622510 4058900 60 18342185431625590968 427121 178 18413671314176766644 469060 322 18262505022688491637 5104073 3 18192161400001862865 563151 248 18041825308337493920 57124632 79 18266169543934275656 59755656 520 18410848893772142900 621550 34 18262798454527567509 6442390 28 18410859879918658308 653340 110 18267867374624533203 7399639 24 18261955142094153077 7808743 9 18193560193282503068 79837 15 18337388365245757898 9658208 31 18341624758331338334 9709674 26 17899430696940191843 9777508 108 18268429221029471482 9981440 41 18408042918417468203 > 507.5 10.91 5.29 1.51 7.55 9.78 -0.01 -11.87 4.58 -1.7 0.85 -1.88 -0.93 1.33 > 1078.052 > 283 > 2 5 10 $$$$