54691651 -OEChem-04262410483D 42 44 0 0 0 0 0 0 0999 V2000 -2.2182 0.9112 1.7119 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 3.5241 0.3191 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 -1.8864 2.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 -2.2098 -0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -3.5732 -1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 3.0245 -0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8666 -1.3459 -1.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 1.6001 1.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 1.9423 -3.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -0.2972 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -0.5166 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 1.0425 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 1.8129 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 0.6239 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -1.7816 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -0.4196 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 3.5102 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -2.8011 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -2.6169 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -1.3718 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 0.7149 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 2.6899 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.2807 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.2373 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -0.5419 2.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 1.5395 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 -2.0559 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -1.1660 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 4.5347 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 3.1437 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 -3.7945 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 1.4779 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -2.1895 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 1.4877 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -0.1081 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 0.3417 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 -0.6657 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -1.4121 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 -2.8067 3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -2.8805 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 -1.1264 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 -2.1450 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 32 1 0 0 0 0 9 26 3 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 54691651 > 0.8 > 3 227 193 9 240 57 296 268 18 252 208 141 178 24 35 44 278 214 108 37 1 118 20 191 154 212 13 183 25 152 95 149 7 159 14 253 232 291 260 269 42 200 256 45 290 297 129 134 277 173 182 267 67 295 124 176 6 225 121 102 285 145 73 98 123 151 224 192 15 126 33 64 184 234 167 93 110 88 12 2 162 246 222 215 279 302 263 237 100 213 28 5 84 274 301 51 185 245 217 4 210 96 104 120 280 190 22 29 86 116 293 30 273 247 271 65 148 243 140 41 211 275 115 72 242 299 195 189 85 99 150 91 112 80 119 281 144 55 75 46 180 289 56 157 8 131 264 161 226 205 68 109 168 89 272 216 218 135 113 106 78 11 97 147 23 133 79 128 137 288 132 103 90 94 169 34 207 175 142 130 122 202 292 204 81 62 92 265 262 49 66 19 170 254 228 181 61 199 138 39 238 21 26 158 165 32 76 197 136 143 188 196 139 83 77 236 251 209 160 111 54 259 50 300 17 69 38 164 286 146 223 201 171 10 194 87 250 261 258 276 127 294 59 40 16 166 114 179 48 229 70 60 105 244 27 298 219 174 235 153 255 71 257 52 163 287 47 156 221 283 58 155 249 31 233 239 125 270 36 220 74 206 266 198 101 82 231 284 203 63 107 43 177 187 230 53 241 172 117 248 186 282 > 34 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 0.12 16 -0.14 17 0.29 18 -0.14 19 0.62 2 -0.29 20 -0.15 21 -0.15 22 0.57 23 0.08 24 -0.15 25 0.14 26 0.54 27 0.28 28 0.37 3 -0.53 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.36 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.56 > 6 > 10 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 14 16 20 21 23 24 rings 6 7 10 11 15 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 0342874300000003 > 72.2944 > 50.818 > 107951 10 17757290183922874449 10928967 22 18341059579122026966 12553582 1 18335138665644408185 12633257 1 17559418966095451163 13947920 24 15721673340272240642 14114206 34 17967250879805455042 14251757 5 18194693566210491808 150020 26 14833639489337756301 15484559 13 13706244994696522476 15664445 248 17026552896651358509 17809404 112 18125127577052811826 17974551 9 14832796047860370622 20775530 9 18335422421296387582 21133410 62 15242808787704869446 21285901 2 17393848054581464791 21315764 21 15504591055398916947 22907989 373 16877938339327355523 238 59 17682387392820216272 2818148 4 18127990778140366644 3027735 51 17695608676821548213 3737641 26 18193858139052105312 508706 21 17987806181057324966 56633871 153 18059307529876092591 58260988 647 18129926988927770847 70251023 43 18267021841803647083 > 524.93 8.95 4.4 2.61 11.74 0.84 -0.26 -8.33 -2.96 -3.43 -0.55 -0.66 -0.36 1.18 > 1108.859 > 294.9 > 2 5 10 $$$$