67777490 -OEChem-04252410373D 73 79 0 1 0 0 0 0 0999 V2000 0.1212 -3.6048 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -2.2070 -2.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.9961 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 2.2642 -2.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -2.3208 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -2.5553 -0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 2.8781 -1.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 3.0140 1.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 -1.9649 -0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -1.4626 1.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -0.2745 2.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 -0.2414 1.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 -1.1496 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 0.8296 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 0.1097 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -0.5592 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 1.7903 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -1.4211 2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 -2.5283 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -3.4678 -0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1372 3.1384 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -3.0207 -1.8288 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0933 -2.3146 -1.9210 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7541 -3.1979 -1.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6743 3.0119 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 2.7876 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 -1.7953 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 2.8750 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -2.6283 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 2.4207 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -1.4393 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 2.6412 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 2.5832 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 2.8149 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5986 1.3095 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 3.3600 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 2.6683 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 -0.6488 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 -0.6984 2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 1.2705 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 0.4884 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 0.0447 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -0.8372 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 -0.7075 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 1.3760 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8186 1.9664 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 -2.2619 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 -2.3052 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -1.5766 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 -0.5834 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 -1.6084 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -2.9812 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -4.4599 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 3.8400 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 3.5718 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -3.9130 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -2.2441 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -4.1123 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -1.9052 -3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 2.8488 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 -0.5502 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 -3.1747 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 2.3912 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 2.5754 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 2.8799 2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 0.6720 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 0.6865 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 4.0969 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 3.8580 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 2.6263 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 -0.3795 3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9459 -0.5155 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5523 0.3358 2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 61 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 60 1 0 0 0 0 8 25 2 0 0 0 0 8 28 1 0 0 0 0 9 29 2 0 0 0 0 9 31 1 0 0 0 0 10 27 2 0 0 0 0 10 39 1 0 0 0 0 11 38 1 0 0 0 0 11 39 2 0 0 0 0 12 38 1 0 0 0 0 12 72 1 0 0 0 0 12 73 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 26 28 2 0 0 0 0 26 32 1 0 0 0 0 27 31 1 0 0 0 0 28 34 1 0 0 0 0 29 62 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 63 1 0 0 0 0 31 38 2 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 39 71 1 0 0 0 0 M END > 67777490 > 1.2 > 1 271 90 85 144 31 186 107 108 221 266 60 243 128 189 173 135 237 114 26 260 148 121 32 8 159 38 15 162 69 150 195 248 184 203 149 155 196 2 267 151 64 179 74 258 16 161 261 67 272 22 190 264 235 126 158 180 30 220 242 177 217 111 80 50 175 200 247 232 231 192 3 104 48 230 244 43 206 169 204 240 263 269 167 91 223 197 168 36 183 185 202 141 145 218 176 140 153 216 164 25 47 113 110 233 270 44 137 49 98 62 9 152 5 252 84 78 24 106 118 34 239 228 97 210 6 70 170 160 193 187 139 14 28 123 101 256 259 27 40 89 225 208 102 19 234 157 136 181 166 82 154 68 254 262 4 13 171 207 103 76 119 253 18 132 54 115 109 205 20 194 224 199 215 120 92 249 143 21 88 191 201 178 56 129 213 105 125 72 222 130 75 214 255 265 219 236 45 10 57 41 212 268 163 79 42 96 251 61 229 11 188 146 131 35 33 87 172 17 65 93 95 238 100 127 46 174 7 147 81 142 138 246 182 53 134 63 274 66 71 83 165 122 227 39 112 58 77 226 94 241 257 156 99 133 117 211 59 250 116 245 86 124 23 198 273 52 12 209 51 55 73 37 29 > 45 1 -0.56 10 -0.57 11 -0.62 12 -0.9 13 0.21 19 0.27 2 -0.68 20 0.28 21 0.18 22 0.28 23 0.28 24 0.54 25 0.01 26 -0.15 27 0.11 28 0.23 29 0.04 3 -0.68 30 0.11 31 0.23 32 -0.15 33 -0.11 34 -0.15 35 0.26 36 0.26 37 -0.15 38 0.41 39 0.47 4 -0.52 47 0.36 5 -0.84 59 0.4 6 0.05 60 0.27 61 0.4 62 0.15 64 0.15 65 0.15 7 0.03 70 0.15 71 0.15 72 0.4 73 0.4 8 -0.57 9 -0.57 > 10.6 > 22 1 1 acceptor 1 12 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 10 11 39 cation 3 6 10 27 cation 3 6 9 29 cation 3 7 8 25 cation 4 13 14 15 16 rings 4 4 30 35 36 rings 5 1 20 22 23 24 rings 5 6 9 27 29 31 rings 5 7 8 25 26 28 rings 6 10 11 27 31 38 39 rings 6 26 28 32 33 34 37 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 040A33D200000001 > 99.8172 > 112.389 > 10675989 125 16181280423290072567 11146851 88 18120352299300865596 11513181 2 17773900708073821942 12156800 1 16813144058571709269 12422481 6 18335436664083317937 13122387 1 18340767156272749750 1361 2 17979624646136133749 14117953 113 18272379620041714750 14840074 17 18266759028269478912 15001296 14 18194123151682784696 15484559 13 17177964065594683165 20764821 26 18197230156530705718 21133410 90 17488156323021957608 21792938 131 18055318485148553813 27425 322 16805603638184103493 3027735 51 18268987760336186637 463206 1 18051419762127585696 5265222 85 18121237620620362773 > 739.28 9.57 5.88 2.28 3.22 0.66 0.42 1.15 0.99 0.24 -1.91 -1.59 -0.28 0.9 > 1629.166 > 393.2 > 2 5 10 $$$$