70888357 -OEChem-04192420013D 79 85 0 1 0 0 0 0 0999 V2000 -2.9415 -1.5879 -0.7984 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.7061 -0.2906 -0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -0.1916 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 2.6068 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -1.0448 -0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -0.4895 -4.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 -3.0119 -1.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -2.0169 -2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8903 0.0351 0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 -2.7358 0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 0.0338 -0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 2.4412 0.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 0.5675 0.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 1.6757 2.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -1.5783 0.8397 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 3.8006 -0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -1.8766 2.9101 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 3.7253 0.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -0.6913 3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 2.4485 2.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 0.6771 -1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6450 -1.2279 -2.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8142 -2.0777 -2.6554 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9124 -1.0475 -2.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2145 1.6122 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 1.6332 -0.2783 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5799 0.0344 -1.7991 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0839 2.6544 -0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4098 -1.9642 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 -3.6375 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 -2.3512 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -4.3593 1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 -3.6470 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 0.9988 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -0.7052 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 2.9785 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 0.7818 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 1.6668 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 -0.3597 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 0.1114 -4.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 2.4916 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -0.9824 2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 2.8945 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 -2.1155 2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 4.1210 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 0.1695 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -0.7167 -3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -2.6264 -3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -1.4943 -2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 2.1142 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 1.1378 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 2.1681 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 1.0528 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 3.6666 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -2.3804 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -2.7773 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -4.3422 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 -3.0672 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -1.5929 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 -1.9593 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 -5.4198 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 -4.2923 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -3.4797 3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -4.2508 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6438 1.7603 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 0.5192 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -3.5000 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9985 1.4614 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 1.1248 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 0.5409 -5.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 -0.6378 -4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 0.9153 -3.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4241 -0.3512 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -2.8359 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 4.7849 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 -0.0239 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 -1.1566 4.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 2.7480 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 1.8214 3.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 40 1 0 0 0 0 7 23 1 0 0 0 0 7 67 1 0 0 0 0 9 34 1 0 0 0 0 9 73 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 27 1 0 0 0 0 11 35 1 0 0 0 0 11 37 1 0 0 0 0 12 28 1 0 0 0 0 12 36 1 0 0 0 0 12 38 1 0 0 0 0 13 37 2 0 0 0 0 13 39 1 0 0 0 0 14 38 2 0 0 0 0 14 41 1 0 0 0 0 15 35 2 0 0 0 0 15 44 1 0 0 0 0 16 36 2 0 0 0 0 16 45 1 0 0 0 0 17 42 1 0 0 0 0 17 44 2 0 0 0 0 18 43 1 0 0 0 0 18 45 2 0 0 0 0 19 42 1 0 0 0 0 19 76 1 0 0 0 0 19 77 1 0 0 0 0 20 43 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 34 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 42 2 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 M END > 70888357 > 1.8 > 1 233 163 225 78 6 244 137 178 18 241 134 184 99 26 169 208 117 183 236 214 140 51 47 44 215 179 115 5 177 146 94 84 240 133 217 135 242 182 91 196 155 230 114 168 87 22 173 209 255 41 172 245 159 74 69 54 64 43 235 126 55 150 11 193 90 98 67 21 199 119 106 14 227 160 3 139 111 221 30 250 37 27 188 180 112 58 189 253 149 15 129 128 187 158 59 35 124 77 23 42 49 53 156 36 153 167 85 89 108 154 13 181 207 203 118 239 234 243 86 70 145 165 237 130 61 95 148 238 24 157 216 175 218 213 120 142 88 136 16 204 4 147 151 82 97 198 33 138 50 254 161 229 39 258 248 28 113 10 256 81 103 121 127 96 107 57 186 65 66 34 92 68 246 93 222 202 249 63 38 123 185 171 211 32 52 170 164 206 191 219 212 76 56 8 48 205 224 166 105 109 200 12 122 257 143 17 31 110 2 116 79 192 25 162 83 45 231 141 46 223 210 71 9 194 60 75 19 104 20 131 197 228 226 247 132 251 73 195 100 72 232 201 101 144 62 40 125 80 220 174 102 29 176 152 190 7 252 > 52 1 1.51 10 -0.81 11 0.05 12 0.05 13 -0.57 14 -0.57 15 -0.57 16 -0.57 17 -0.62 18 -0.62 19 -0.9 2 -0.55 20 -0.9 21 0.28 22 0.28 23 0.28 24 0.28 26 0.28 27 0.54 28 0.54 29 0.28 3 -0.56 30 0.27 31 0.27 34 0.28 35 0.11 36 0.11 37 0.04 38 0.04 39 0.23 4 -0.56 40 0.28 41 0.23 42 0.41 43 0.41 44 0.47 45 0.47 5 -0.55 6 -0.56 67 0.4 68 0.15 69 0.15 7 -0.68 73 0.4 74 0.15 75 0.15 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.7 9 -0.68 > 13 > 25 1 19 cation 1 19 donor 1 20 cation 1 20 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 11 13 37 cation 3 11 15 35 cation 3 12 14 38 cation 3 12 16 36 cation 3 15 17 44 cation 3 16 18 45 cation 5 10 30 31 32 33 rings 5 11 13 35 37 39 rings 5 12 14 36 38 41 rings 5 3 22 23 24 27 rings 5 4 21 25 26 28 rings 6 15 17 35 39 42 44 rings 6 16 18 36 41 43 45 rings > 45 > 4 > 4 > 0 > 0 > 0 > 1 > 9 > 0439ABA500000001 > 91.7323 > 128.099 > 11112241 14 16127500758217197425 12156800 1 17461737365251792341 12422481 6 17771879853242015632 131258 38 17896019041002572418 13726171 33 18197799858205228944 13751561 76 18200882772866176435 14020679 6 18408606963919956627 15815584 197 17470446700061345239 17809404 112 17917994975190047943 19319366 153 17531240613690581643 20764821 26 18188489193888025297 21033648 29 17561073735316387862 35225 105 17683284345453878139 463206 1 18261103058994687544 469060 322 17701794752297926342 508180 173 16625200000566616462 > 828.18 11.64 5.24 3.73 4.55 0.34 2.28 -2.32 -2.48 4.37 -2.43 -6.11 -1.87 0.67 > 1786.908 > 458.7 > 2 5 10 $$$$