69955409 -OEChem-03282408373D 69 73 0 1 0 0 0 0 0999 V2000 3.2357 4.3191 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 3.1893 0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 -0.7084 2.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 -1.8511 0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 0.7487 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -1.6951 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -1.3652 0.9347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -2.3885 -1.2131 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 -3.0854 -2.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6266 1.6132 -1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 -1.5457 -0.8042 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6241 -1.0258 1.5678 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5498 -1.7680 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -0.0335 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 0.4810 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -2.1737 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -1.6380 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 2.1759 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -1.8228 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 2.9448 0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7536 2.4323 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -1.4863 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -2.4944 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -2.0618 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -1.0413 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -2.1832 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 2.8702 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -1.1586 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -1.7302 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 1.8476 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 3.5672 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 1.5219 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 3.2415 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 2.2188 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 0.6500 2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -2.4492 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 1.8847 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.0448 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 -1.1448 2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 -2.8376 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 -1.3884 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 0.3240 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 0.1091 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 0.9859 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6378 0.8775 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -3.2662 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -1.9340 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -1.0409 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -2.6560 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 2.3338 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 2.6223 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 2.9304 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 1.3753 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 2.5715 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 4.7943 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -0.5906 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -2.6209 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -3.6926 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -3.3478 -3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 1.2634 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 4.3640 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 0.7247 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 3.7928 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 0.8796 3.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 0.7944 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 1.3237 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 -2.4660 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -3.4902 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 -1.8483 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 55 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 35 1 0 0 0 0 4 29 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 19 2 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 9 58 1 0 0 0 0 9 59 1 0 0 0 0 10 37 3 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 69955409 > 1.2 > 1 224 32 267 19 248 142 17 204 5 122 131 225 53 228 124 212 26 260 164 21 200 39 62 247 249 70 268 133 231 159 20 116 210 201 51 84 76 272 67 259 101 258 12 214 128 48 262 223 108 72 263 7 195 27 81 188 215 42 244 102 252 18 4 253 206 103 54 269 64 86 111 187 213 173 144 168 208 230 169 10 264 139 58 241 190 179 35 191 176 270 30 14 261 155 85 235 77 234 141 3 171 237 196 154 143 2 240 197 135 137 229 127 255 218 125 266 38 41 175 220 211 113 233 136 203 251 57 186 160 13 239 199 47 82 92 198 119 193 114 194 104 209 185 126 227 120 25 205 110 37 271 112 24 219 121 123 222 56 243 242 60 61 265 65 274 100 95 238 189 165 226 150 23 166 34 273 33 151 236 11 181 46 36 93 217 49 257 96 202 184 250 9 94 174 98 256 44 232 99 157 91 161 22 254 87 145 192 246 90 69 109 16 134 177 216 183 130 245 71 55 172 29 129 115 170 148 40 107 158 207 68 162 221 50 178 118 117 66 89 105 88 74 78 147 106 167 138 83 45 15 149 28 8 75 132 146 140 97 31 182 163 80 59 73 63 43 6 79 152 156 52 180 153 > 42 1 -0.68 10 -0.56 14 0.27 15 0.27 16 0.37 17 0.37 18 0.27 19 0.72 2 -0.36 20 0.28 21 0.28 22 0.31 23 0.41 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.07 35 0.28 36 0.28 37 0.48 4 -0.36 5 -0.81 55 0.4 56 0.15 57 0.15 58 0.4 59 0.4 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 -0.62 9 -0.9 > 9.4 > 14 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 9 donor 4 6 7 8 19 cation 6 22 24 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 5 11 12 13 14 15 rings 6 6 11 12 13 16 17 rings 6 7 8 19 22 23 24 rings > 37 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 042B6F5100000001 > 133.3882 > 72.783 > 10864689 126 17689439286897229525 11513181 2 17987540189463687174 12107698 1 18335137596809740578 12422481 6 18265917824934259897 13583140 156 17895758378767360786 1361 2 18270387279176020509 14004853 49 17611485411400622164 14840074 17 18267316506471553079 15001296 14 18195246856418136458 15484559 13 17326304663891897020 15968369 153 18200297914073484325 161222 619 17834973979203264481 20764821 26 18411705378432631764 21133410 90 17417513796164702616 22122407 14 18260546731827822307 392239 28 18337395946068451673 460360 51 18333739030302809109 5081480 168 17200260061519881382 508706 21 17894914040031771977 5265222 85 17541105702329648676 > 708.08 11.96 5.03 1.85 3.47 3.76 0.55 -1.57 0.56 -0.77 -1.25 -1.4 -0.92 0.15 > 1533.156 > 380.1 > 2 5 10 $$$$