3034285 -OEChem-03292404103D 47 49 0 0 0 0 0 0 0999 V2000 -1.4271 0.2138 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -0.1857 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -0.0882 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -1.5619 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 -2.3148 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -0.2840 -1.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -0.4881 -0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 3.0554 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 0.6062 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 1.0402 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 -0.7779 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 1.4578 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 2.3558 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 2.7734 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 3.2225 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.0206 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 -1.1781 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 -1.7508 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 0.0292 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.2160 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -0.4355 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.6013 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -1.7474 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4344 0.3204 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -2.0285 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 -0.9946 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.5062 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 -0.3239 3.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.7305 -2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 1.9568 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 1.1222 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 2.7260 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 3.4485 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 4.2475 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -2.7783 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 0.2458 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -2.5560 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 1.1148 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 -3.0523 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8435 -1.2136 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -0.7232 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -1.0356 3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 0.6256 3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -0.6919 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 -3.5434 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -3.0483 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -2.4982 -3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 17 2 0 0 0 0 6 16 2 0 0 0 0 6 27 1 0 0 0 0 7 20 1 0 0 0 0 7 27 2 0 0 0 0 8 30 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 3034285 > 1.2 > 2 248 185 151 186 159 199 214 257 213 281 271 285 161 31 250 157 137 225 187 7 124 131 17 224 126 241 117 229 60 103 83 226 141 210 198 58 244 219 252 87 274 211 201 97 127 89 101 115 51 18 282 179 279 246 3 218 261 158 104 128 267 280 120 38 32 227 237 121 132 136 12 123 190 34 232 275 176 209 112 203 288 249 22 222 220 109 233 26 160 262 195 110 44 167 196 205 283 142 80 236 242 62 64 40 265 245 107 56 70 140 175 269 223 260 238 42 143 154 148 14 284 119 100 15 6 287 253 108 171 170 133 202 258 82 251 4 145 230 263 266 194 156 178 85 217 134 172 116 61 192 10 139 138 152 216 208 221 105 228 240 277 150 174 255 206 264 177 207 91 75 164 149 270 146 25 254 35 231 96 166 144 68 95 67 189 173 129 130 204 8 200 54 135 72 197 193 183 88 13 169 57 111 168 118 155 29 39 79 180 272 63 98 102 41 69 84 184 94 182 235 106 114 86 243 43 74 215 71 256 45 234 19 30 49 27 162 188 286 125 78 77 33 90 278 163 99 122 9 50 247 1 76 239 48 23 165 113 92 5 20 66 16 21 36 73 191 53 65 273 212 46 93 55 59 11 47 52 153 37 81 268 28 259 24 147 181 276 > 41 1 -0.17 10 0.08 11 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.39 17 0.71 18 -0.07 19 -0.15 2 -0.17 20 0.39 21 0.08 22 0.07 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.47 28 0.28 29 0.28 3 -0.43 30 0.48 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 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.62 7 -0.62 8 -0.56 9 0.03 > 8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 acceptor 3 6 7 27 cation 6 21 22 23 24 25 26 rings 6 6 7 16 19 20 27 rings 6 9 10 12 13 14 15 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 002E4CAD00000002 > 103.6583 > 40.598 > 10076449 9 18187361044225434141 11135926 11 17346599621896242366 11524674 6 16773792597939022031 12166972 35 16878235241752669492 12422481 6 18202291311511332557 12616971 3 18272932747773974342 13583140 156 18336541612437790642 13782708 43 17531239505984741994 14856354 85 18261403298631214551 15021287 119 18409438186152041558 15183329 4 18130505250333970012 15788980 27 18342170055726495150 15799311 1 17346610706869105942 16110190 28 18272941552415090411 16114785 44 17130432277432750897 17349148 13 16081091476051583400 17844677 252 18409166602126551076 18927931 339 18259988163110262307 20101258 96 18186241736550812281 21315763 191 17489590086527162850 23081809 10 15482662482047441096 23522609 53 17844270594407149856 23559900 14 18267010675072865160 23569943 247 13973418877236864332 2747138 104 17604726571811062145 4073 2 17894635812293132034 44317340 157 18410294722837752848 484985 159 17131822193221160479 497634 4 17022903432648108279 5104073 3 18187359896583476104 531348 171 18340198579632940278 57527293 21 18272658986437221391 59755656 520 16988843869876800183 > 573.1 16.6 2.95 1.92 18.2 1.53 0.25 -3.02 3.89 -1.77 -1.18 -3.57 -1.03 1.01 > 1244.685 > 308.4 > 2 5 10 $$$$