182210 -OEChem-04192423353D 49 51 0 1 0 0 0 0 0999 V2000 -0.0002 3.5870 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 -1.9957 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 -1.9957 1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 -0.5335 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -0.5334 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 1.3412 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7580 1.3412 -0.0590 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0124 2.7480 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 2.7482 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 0.2590 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.2590 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 0.0444 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 0.0444 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 -0.8846 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -0.8847 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 0.7801 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 0.7802 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 -1.0825 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -1.0825 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 0.5823 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 0.5824 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5093 -0.3490 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -0.3491 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -2.7033 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 -2.7033 2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 1.2575 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 1.2574 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9971 3.1293 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 2.8182 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 3.1296 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 2.8182 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.4910 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -0.6939 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 0.4911 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 -0.6940 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -1.4210 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -1.4211 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 1.5068 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 1.5069 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8091 1.1567 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 1.1604 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9555 -1.2126 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3396 0.0587 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 -3.3858 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -2.0294 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 -3.3224 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -3.3224 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -3.3858 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -2.0294 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 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 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 182210 > 0.8 > 48 8 293 62 154 242 253 28 182 114 276 274 15 209 98 244 27 201 95 186 38 170 5 226 192 199 88 229 177 225 129 87 281 13 4 308 113 231 228 26 10 243 84 168 221 110 36 79 77 208 224 250 1 203 101 6 303 262 54 135 76 3 188 272 196 264 45 295 130 18 16 267 176 9 97 200 265 69 269 180 211 245 277 80 185 144 94 141 75 156 99 39 215 67 223 93 132 189 137 161 212 139 83 289 294 82 120 81 260 304 246 160 31 162 163 279 153 29 30 65 257 169 273 187 128 70 222 92 57 210 64 238 131 52 136 259 118 202 217 278 230 173 109 297 152 124 233 282 158 227 254 25 2 19 140 115 71 37 232 252 103 248 198 119 197 305 125 7 68 287 24 207 286 306 261 149 219 237 298 20 53 165 175 86 266 218 63 21 73 12 47 105 263 206 191 283 307 17 181 220 123 55 117 126 249 296 142 285 11 268 111 85 151 150 280 108 49 301 179 50 44 284 271 32 41 51 184 121 127 258 195 42 116 292 138 112 134 194 43 214 145 235 236 291 60 147 288 23 270 14 241 46 155 183 159 300 59 66 193 106 122 91 146 104 205 61 239 240 56 74 178 174 22 255 204 164 216 166 234 171 148 157 213 107 58 256 72 190 35 302 34 90 100 143 89 251 102 96 40 172 167 275 33 78 247 133 290 299 > 31 1 -0.56 10 0.14 11 0.14 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.53 8 0.28 9 0.28 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 6 7 8 9 rings 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 0002C7C200000030 > 87.5851 > 40.597 > 10 15 15985380089109108906 10447042 23 18113901555022904430 10622 236 17825089429667134626 11045977 3 15769773563240192419 11069576 57 18040715832148953934 11265709 11 18410859853896075569 12236239 1 18410300206761435659 12516196 113 18409731767971925888 12596602 18 17846498158220887314 12788726 201 18339369552086672824 13004483 165 18410289181628249364 13533116 47 18186524276657560178 13692114 37 17476079021510943113 14251757 17 15791721975693895999 14394314 77 18410014308206320113 14840074 17 18412548690908217998 15183329 4 15574709183881622252 15537594 2 18408888433831819555 15728490 51 18272931665874778012 17492 89 18046064853138739498 17857418 61 18410856563934756881 18222031 100 18272661155332733380 200 152 18113623365453673012 20028762 73 18272374174619731222 20511986 3 18410849962570139841 20626108 58 18130503149467201645 20645477 70 17022908930506752306 21315763 178 18335704927312974346 21458453 9 15625644141642743586 21756936 100 11241972607195751233 22061861 79 16732985318695143139 23402539 116 18411704270235935228 23522609 53 18122378797667958308 23559900 14 17560234855711119001 23622692 118 18115869599469530850 25147074 1 18266481891115785216 3004659 81 18410020939561543364 312425 54 16773250504098927775 314194 84 18261397758085628642 3383291 50 17417812898811218391 339767 52 18131354124407219703 3411729 13 17702376450538365288 345986 75 18189041024034032208 351380 3 18410578383198176610 3729539 64 17603862278652537955 397830 11 15697703926103611851 4098825 35 17313099718753059141 439807 62 18115596001590318843 46194498 28 15502672545089274366 463206 1 18334293201359187667 5104073 3 17773888678329160235 559249 180 18343588439212471795 67856867 119 17987237922703822665 > 485.14 15.8 2.92 1.56 0 0.98 0 -9.31 0 0 0 0 -1.01 -3.81 > 1037.586 > 271.5 > 2 5 10 $$$$