70271709 -OEChem-04232413493D 45 48 0 0 0 0 0 0 0999 V2000 1.3792 2.0847 1.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 2.7760 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 0.8798 0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -0.3153 -0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 0.4654 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.7446 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -0.2660 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 1.5261 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 1.7831 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 1.0718 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 0.1219 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.5735 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -0.5211 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 0.7970 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -0.7776 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 0.3522 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 -0.4626 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 1.7168 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 0.6119 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -2.6609 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 -1.7009 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 1.9019 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0256 0.7970 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 -3.8757 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -2.9156 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 1.4421 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -4.0031 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.1268 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -0.3170 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 0.1456 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -1.1033 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 1.4020 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 -1.3806 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 0.5925 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 2.0445 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 0.1259 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 -0.7985 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -2.5737 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 -0.8827 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 2.3934 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7923 0.4433 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -4.7224 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 -3.0155 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4395 1.5846 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -4.9490 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 70271709 > 0.8 > 1 227 143 125 192 7 228 29 112 237 91 137 180 298 73 118 171 44 285 189 203 48 178 115 110 248 229 64 185 261 120 268 190 27 136 217 283 200 179 119 246 182 154 109 297 30 150 183 270 205 9 193 14 194 163 204 162 198 181 146 93 232 51 223 131 95 61 195 284 208 278 173 153 28 57 97 230 235 82 263 291 47 46 216 250 222 233 117 292 36 39 236 43 175 241 267 66 258 127 188 240 294 213 168 52 295 269 259 279 219 197 207 254 264 83 202 3 45 224 59 209 199 212 134 99 129 135 108 149 5 172 114 140 62 273 107 262 126 238 40 151 63 76 293 296 159 78 58 103 111 68 152 275 239 41 196 12 249 75 234 218 257 25 170 105 288 187 157 98 280 56 166 231 244 133 271 16 10 2 106 169 101 19 201 8 289 11 74 245 84 167 100 81 88 18 147 89 161 20 142 113 87 221 37 247 148 251 122 80 286 15 77 164 144 138 158 256 65 55 72 287 132 265 299 282 165 31 90 38 86 13 242 214 290 49 70 32 139 281 102 225 272 104 177 34 67 69 42 260 50 35 176 21 160 26 253 191 60 186 54 226 123 141 145 211 174 155 23 53 71 96 130 128 17 206 220 116 243 79 210 6 124 274 156 121 266 22 4 85 252 92 276 184 24 215 255 33 94 277 > 43 1 -0.57 10 0.12 11 -0.15 12 -0.14 13 -0.3 14 -0.11 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.2 6 -0.09 7 0.44 8 0.66 9 0.63 > 6 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 5 4 5 6 11 13 rings 6 10 18 19 22 23 26 rings 6 12 20 21 24 25 27 rings 6 4 5 14 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043042DD00000001 > 80.7957 > 35.624 > 10366900 7 17632583717293331528 10906281 52 17917726690116120456 11578080 2 17629201799609075233 12035758 1 18341066176328047707 12156800 1 16626254638424011759 12236239 1 16515408434821808884 12363563 72 18120377811633834130 12422481 6 17981078437607195787 12596602 18 13686286972961407500 12643181 29 18412546479991947758 12788726 201 17916021266098212184 13140716 1 18340207517602269160 13149001 5 18271524290479905105 133893 2 10516554301886054113 13402501 40 18201440255325612910 13726171 33 17906210499847827892 140371 6 18202010919236353808 14866123 147 18336262435754620995 15131766 46 14997717458210204830 15849732 13 17530965756899504220 20197701 30 18263359205552464239 20511986 3 17385719201914256012 20600515 1 18271544034450216164 21033648 29 18267004111952341536 21133410 52 15823805021688440614 21781051 124 17969243221277811691 22956985 138 17607242053090605539 23559900 14 18341621412921177060 24893992 56 17972037209970789563 283562 15 18198061374590254025 3298306 158 18262518087683794515 3383291 50 18343303677985289683 340366 18 18259991499814886461 3729539 64 18124318207456436662 38695281 34 18199467671905617773 4015057 19 17703778254247753832 404807 14 15046989614586201942 4403749 210 18057869438029347842 44062 13 18409169947837743434 5385378 56 18118973490645627713 6669772 16 18340765923375205551 7226269 152 18412543184913190344 81228 2 17903911503117704185 9709674 26 18199744928512442969 > 533.95 11.19 3.69 1.58 9.29 4.37 0.13 -3.31 0 -4.81 0.06 0.36 0.18 1.3 > 1181.293 > 283.2 > 2 5 10 $$$$