51899922 -OEChem-04192420443D 54 56 0 1 0 0 0 0 0999 V2000 -1.5857 1.9257 1.6619 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 1.5298 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 0.5449 -2.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 2.8050 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -3.1148 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -0.9820 -1.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 0.9796 -0.7069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 1.7874 -0.3367 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -0.7343 0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 0.1691 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5764 0.5374 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -0.9801 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5459 -0.2433 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1717 -1.3924 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 1.5294 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 0.4056 0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8280 -1.7607 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 1.7625 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 2.3397 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 2.7178 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 1.0671 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 1.7168 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 -2.2262 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 0.3958 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 2.4930 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 1.9010 -2.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -1.3416 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -2.4907 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -3.0838 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -4.1403 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -4.1173 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 -1.2892 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5942 0.0417 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 0.3418 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -2.6540 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 1.5219 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 2.5544 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 2.1963 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 3.3796 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 3.2384 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1499 -2.2119 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 -3.2729 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3937 -1.8500 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5869 0.4863 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -0.5357 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 1.2306 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 -1.0548 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 2.8966 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 1.3730 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 2.8870 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 2.0568 -3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -2.8034 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -4.8317 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -4.7142 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 27 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 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 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 51899922 > 1.2 > 22 213 230 249 120 183 30 142 89 199 45 253 152 147 212 17 62 250 14 288 246 185 113 191 266 289 223 7 174 269 24 132 281 47 222 206 276 66 126 265 214 119 180 60 255 78 186 71 107 135 3 133 131 254 156 12 219 21 29 127 153 224 200 232 267 84 170 221 88 38 182 99 139 121 217 85 140 273 144 268 57 20 236 87 161 82 26 293 31 175 245 137 229 108 197 146 155 122 160 243 205 226 76 148 103 16 208 207 296 260 94 163 242 244 168 235 18 272 188 228 166 149 27 54 204 198 190 93 105 237 291 201 251 43 44 67 59 74 56 125 234 202 231 19 123 181 109 114 248 262 211 86 209 193 151 192 141 28 280 40 283 238 187 259 157 116 275 130 81 55 258 95 129 4 256 69 34 39 240 97 49 79 194 286 203 136 52 162 227 279 210 150 118 104 37 106 64 9 171 36 41 51 264 278 1 143 165 68 98 145 257 218 285 225 158 287 233 101 270 167 292 176 42 195 274 35 138 11 75 65 184 241 177 50 159 70 128 92 91 164 178 73 271 46 290 63 33 48 117 112 15 220 277 115 100 80 83 154 179 263 61 110 261 77 169 247 239 252 5 90 102 215 96 6 8 172 53 216 294 173 2 282 32 295 13 111 124 58 189 23 10 196 284 25 72 134 > 38 1 -0.08 10 0.12 11 -0.14 12 -0.15 13 -0.15 14 -0.14 15 0.44 16 0.36 17 -0.15 18 0.14 19 0.05 2 -0.43 20 0.46 21 0.57 22 0.66 23 0.14 25 -0.11 26 0.06 27 0.71 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 0.15 33 0.15 35 0.15 4 -0.57 47 0.37 48 0.15 5 -0.28 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.24 8 -0.57 9 -0.73 > 10 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 8 15 19 25 rings 5 5 28 29 30 31 rings 6 10 11 12 13 14 17 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0317EE1200000016 > 89.8021 > 40.604 > 10864689 126 18267311940858650775 11828532 37 16082788147764920563 12128747 34 18341333284913992025 12596602 18 16200146650841283184 13402501 40 18334860545158754138 13583140 156 18130504219326249033 13617811 41 16877941612677640965 14251757 17 18115863001856555625 14840074 17 17203610380512686117 14904385 45 18051986817954119387 14910302 57 17750795446089035791 15537594 2 17632578279416660292 161222 619 18270973426258921863 19301679 30 17969519280712329299 20511986 3 17131536293579178777 20764821 26 18197474377024829694 21033650 10 16300079983227855364 21197605 99 18195533816163854842 21315759 227 18335698282887855978 21623969 137 18412545444160634880 21987440 362 14643267564098845236 23559900 14 18264767649534857418 25265897 201 13987992851743606491 392239 28 18343867731639447138 4394409 98 16021107318508328942 463206 1 18130499855132405002 5265222 85 18048888681844457764 5309563 4 18341336612674246168 86090 222 18339658826892999354 > 597.53 13.14 4.68 2.09 1.9 4.22 -1.24 1.9 4.06 -3.52 0.24 1.55 -0.61 3.23 > 1260.059 > 337.4 > 2 5 10 $$$$