62504 -OEChem-04262421363D 50 52 0 1 0 0 0 0 0999 V2000 -0.8649 0.6253 0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 0.2570 2.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -1.6161 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -0.8373 -0.1382 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2483 0.3129 0.9897 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0396 1.6168 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -0.5757 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 1.3343 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 0.4143 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 -1.7248 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 0.0276 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -0.4456 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 -2.1024 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 1.3266 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -1.0611 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 1.5263 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -1.1706 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 2.2447 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -1.8890 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 2.7102 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -2.1630 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 3.4285 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -2.8815 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 3.6612 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -3.0184 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -0.2111 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 2.2413 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 2.1980 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 -0.1004 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 -1.5459 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 0.8691 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 2.2774 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9719 0.2283 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 0.9393 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -1.2776 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9364 -2.6525 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 -2.4243 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 -1.2869 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 -2.9405 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 1.0691 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 0.7899 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.5099 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 2.0797 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -1.7848 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 2.8886 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -2.2682 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 4.1679 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -3.5431 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 4.5821 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -3.7897 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 40 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 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 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 62504 > 0.8 > 2 12 220 280 55 113 227 274 285 293 238 7 19 100 221 200 131 78 29 296 155 104 208 190 206 129 211 250 82 65 136 251 168 84 120 283 275 42 271 50 253 98 146 255 292 5 18 182 13 287 125 62 239 299 123 141 222 192 85 108 25 189 199 294 133 231 4 173 151 32 229 270 59 217 235 114 75 132 117 95 224 160 40 126 282 118 289 93 83 142 188 216 46 245 172 27 122 71 184 111 39 291 295 241 67 279 61 286 278 14 228 176 33 161 298 193 79 290 215 277 80 212 101 60 183 167 207 226 130 157 91 266 150 8 110 244 116 232 284 90 44 269 21 105 219 15 86 102 140 73 225 81 51 57 26 128 87 143 243 156 1 170 178 185 54 179 153 96 52 89 247 119 76 177 252 139 162 209 281 267 112 23 204 237 34 68 106 115 138 230 28 94 38 191 197 48 180 74 195 77 272 109 262 257 137 134 31 194 186 144 20 210 41 164 288 6 203 233 36 248 11 276 88 10 56 240 213 121 64 24 30 9 249 214 234 273 256 263 169 135 166 127 124 16 165 43 196 246 236 260 147 265 99 258 223 92 145 63 149 201 58 242 47 158 97 181 17 202 37 35 45 49 148 107 22 175 70 3 268 53 69 152 171 159 72 198 154 66 254 218 259 174 261 103 297 163 264 205 187 > 33 1 -0.43 10 0.27 11 0.63 12 0.66 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 4 -0.81 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 7 0.27 9 0.27 > 7.2 > 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 6 4 5 6 7 8 9 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000F42800000002 > 64.3169 > 35.522 > 10940486 97 18199761236540312813 11049842 53 16698119702405631189 11069576 57 18200018677048944783 11135609 12 18410863187418490939 12553582 1 18042125349466444179 12788726 201 17681847198273669418 13009979 54 18201167559183155153 13134695 92 18114189609699680100 13149001 5 17750540466728832898 133893 2 18117020912086278332 13681431 1 18263385641234341960 13899415 180 18188484671039581286 14178000 29 18339925913802757302 14181834 199 18409739473438556388 14863182 85 18129090298526901858 14955137 171 17975444350351038897 15420108 30 18196360641056031248 15842332 3 17986979438734130841 17357779 13 18191859024970283076 17492 89 18412828010381311655 17818456 19 17987246521312583257 1813 80 18263650563090485310 18186145 218 17675923209979820033 19141452 34 17984706619250011963 20626108 58 18341324496851650938 21033648 29 17697867082448091633 21285901 2 17979645537215718910 21304303 282 16971942473366181724 21860390 5 18114460170964161852 22149856 69 18126857212777905963 23402539 116 18191587454430964330 23419403 2 17913465979900987552 23558518 356 18263372528509589171 23559900 14 18201708527878947387 249057 3 18267023865371332393 25147074 1 18200888343765313593 25222932 49 16556478647325352263 3004659 81 18339911689335543391 312423 11 18341339967750651211 338550 245 18201997733702378007 340366 18 18340773616151658381 376196 1 17391347781766668793 4280585 95 18264481802476728562 4409770 3 17398103859869845868 46194498 28 18260819441055915599 474 4 17896878953241939913 5081480 168 17822584832272751133 53777708 50 18271815639797159561 57262259 84 17761784966340776974 6287921 2 18411699906781212669 633830 44 18186521004024330081 67856867 119 18342734160883986801 7164475 11 18342172285168248361 7364860 26 18410301336733908792 81228 2 17613181584790821008 9709674 26 18410578409442994259 9971528 1 18338516344169674048 9981440 41 17977949316975453544 > 491.9 10.22 4.16 1.53 14.35 1.77 0.09 -6.81 1.51 -4.75 2.19 -0.01 0.39 -1.65 > 1051.834 > 270.6 > 2 5 10 $$$$