60258404 -OEChem-04192415273D 43 45 0 0 0 0 0 0 0999 V2000 2.9430 0.6276 1.8137 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -0.6620 -1.8430 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 1.5596 2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 0.0597 2.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 1.4133 -2.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -0.6428 0.9493 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 0.6279 0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4801 -0.2584 -1.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 1.4260 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 1.6496 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 1.0132 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 2.4754 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 2.6990 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -1.5102 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 3.1120 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 1.2194 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 0.1396 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -0.3984 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.4892 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -2.3742 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 0.1864 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -0.8665 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -2.3322 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -3.2175 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -0.4862 2.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -3.1964 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9843 -0.7746 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 0.1698 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -0.3988 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 2.8087 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 3.2121 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 3.9286 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 0.5818 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 -2.4166 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 0.5752 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 -1.2929 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -1.0996 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 0.5125 2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7617 -0.9476 3.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -2.3152 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -3.8924 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 -3.8529 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 -1.1255 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 19 1 0 0 0 0 5 16 2 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 21 2 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 32 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 27 2 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 60258404 > 0.8 > 1 40 21 120 174 260 215 290 121 86 111 41 183 34 13 84 224 193 291 285 280 199 227 294 124 27 201 256 94 141 146 64 286 283 248 288 10 83 117 145 270 216 251 176 106 112 259 249 76 11 289 167 2 119 91 9 194 22 229 116 39 127 161 104 108 16 98 147 241 292 184 90 131 271 233 242 79 15 122 96 128 171 231 293 14 29 195 198 5 223 191 173 137 153 26 73 74 157 205 274 178 152 163 156 284 17 150 130 204 118 51 168 187 279 142 213 6 228 133 211 149 4 25 99 81 209 88 8 159 101 72 170 180 67 188 56 265 243 100 234 114 185 82 272 197 18 80 123 196 245 212 12 169 132 202 70 135 140 186 7 136 207 33 105 143 129 3 225 109 264 49 115 192 277 75 32 244 36 255 179 144 35 89 208 226 238 182 59 237 28 85 48 60 210 23 250 24 103 47 222 177 281 69 203 52 20 287 107 275 154 113 257 160 278 252 126 162 19 58 151 57 232 246 102 273 95 247 31 269 30 38 218 230 262 87 276 254 217 158 266 125 221 65 240 236 110 155 181 45 46 172 258 164 267 44 66 134 219 71 77 62 78 97 253 148 263 239 214 190 50 261 189 235 268 93 138 92 63 175 139 282 53 42 43 68 37 200 54 165 220 61 206 55 166 > 40 1 1.45 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 0.2 15 -0.15 16 0.54 17 0.12 18 -0.14 19 0.19 2 -0.19 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.16 28 0.15 29 0.42 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.76 7 -0.55 8 -0.62 9 -0.01 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 14 19 20 23 24 26 rings 6 8 17 18 21 22 27 rings 6 9 10 11 12 13 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0397786400000001 > 74.2152 > 45.691 > 10064457 181 17845362405521982258 10076449 9 18130787803833502858 11421498 54 17988378025914506824 12035758 1 18058427886794032026 12363563 72 17967532337739427305 12596602 18 17060050497691148091 12778500 126 17202500926362577107 13402501 40 18261393321326779155 13464513 79 18341616992962070574 13533116 47 17846503634510112335 13726171 33 17096961038342385397 14251764 30 16843342085753152054 14863182 85 18271805765419549456 15142526 21 16555627642162516496 15324884 4 17905004173037462760 15635459 17 18260552199490131555 15664445 248 16805901695902651773 17138139 8 17268328932404866191 17492 54 18044688436447456428 17921350 177 17968950819313729122 17974551 9 16984048722904653569 19301679 30 18261402187341518865 19734167 9 17698977868253859594 1979834 28 18412822512421642169 20645477 70 18187927339235939245 20775530 9 17905902374345889479 21197605 99 17976263757424414059 21315764 371 17702374251161077011 23559900 14 17894921741171917301 239999 70 18041001803238777845 25222932 49 17315073496459234731 35225 105 17196015185852499215 3737641 26 17843137900072982910 57527306 92 15886327650278476450 6287921 2 18202289099719674447 6669772 16 18043540606680719340 6823239 73 18187091671374566657 9709674 26 17531811397922559441 > 519.67 10.05 3.48 2.35 16.54 0.65 0.91 2.56 1.94 -4.11 -1.73 -0.9 0.04 1.69 > 1115.063 > 289 > 2 5 10 $$$$