69222169 -OEChem-04252405013D 48 51 0 0 0 0 0 0 0999 V2000 3.9664 1.1381 -0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 1.5140 1.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 -0.7525 1.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -1.9361 -0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 0.3736 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 0.3409 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 1.7058 2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -0.8258 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -3.0747 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -1.8391 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 2.1760 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -2.9019 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 1.5284 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -0.8320 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 1.4303 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 1.4938 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 3.3575 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 0.3121 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -2.9141 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8438 -2.7308 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 1.8661 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 3.7933 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 3.0476 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -2.7552 -1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -2.5720 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -2.5842 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.6411 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 0.8072 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 2.4815 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -3.8945 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -3.4060 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 2.1043 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 2.4706 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 -1.7442 -1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 0.5100 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 3.9513 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 2.3840 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 0.2767 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 -3.0461 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -2.7159 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 4.7140 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 3.4439 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -2.7634 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -2.4364 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -2.4582 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 0.9375 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 2.6101 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 1.6722 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 69222169 > 0.8 > 1 189 229 20 121 159 166 101 207 59 129 244 163 106 35 41 169 34 160 218 107 9 206 117 209 96 192 167 188 65 140 64 193 235 144 162 239 63 205 234 155 153 130 51 237 99 208 110 174 14 31 210 43 102 8 173 200 128 139 202 48 100 217 17 194 18 104 77 2 76 72 154 30 245 98 45 27 112 241 196 60 70 135 62 126 39 134 120 71 201 123 111 119 242 183 148 179 213 247 40 227 74 32 186 21 204 84 195 90 198 118 137 231 172 168 44 175 58 181 203 190 180 94 226 178 238 46 211 7 97 91 215 47 151 52 19 243 12 22 161 223 191 152 146 38 89 165 53 79 87 105 82 212 136 225 221 50 36 142 73 61 122 182 176 132 15 109 83 10 232 66 4 228 220 187 103 246 230 157 158 147 171 143 116 248 127 92 93 23 224 26 54 133 115 80 86 222 5 37 236 28 240 78 67 49 150 141 233 25 57 219 216 81 75 124 170 156 24 197 16 199 138 6 214 131 184 149 113 145 88 69 3 13 108 85 114 125 56 185 33 11 164 55 95 177 42 29 68 > 40 1 -0.36 10 0.48 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.62 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.41 7 0.51 8 0.31 9 0.29 > 6 > 8 1 1 acceptor 1 2 donor 3 2 3 6 cation 3 3 4 10 cation 6 11 15 17 21 22 23 rings 6 12 19 20 24 25 26 rings 6 3 4 5 6 8 10 rings 6 5 8 13 14 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 04203F1900000001 > 94.2405 > 40.769 > 107951 10 17387411452750088106 10871710 139 17690298014020633290 11045515 52 17978221661120282243 11370993 70 18193271029696771020 11513181 2 17700146395890651878 11578080 2 17458929075078517371 12156800 1 13898205907706445028 12166972 35 17970628476341935462 13122387 1 17255974364377325140 14114207 22 18042384916716914762 14725015 67 17618499226634153378 14790565 3 16616730359867555801 14931854 50 18341621433747063772 15210252 30 18119527635204143102 15338160 23 9912421092696404957 15463212 79 17469029420872652160 17492 54 18335997367789824854 19026451 147 18340482270818238846 20764821 26 18045496409463080948 21860390 5 18341323410145758710 22907989 373 17541940236101863799 23559900 14 18341884221157512577 238 59 18268427008815339318 26353 1 18051407375320395909 27425 322 16588305054815121677 3298306 158 18266739258482365215 35225 105 17621331559701470782 354706 35 17333073725549886452 4280585 95 18195240019284446850 463206 1 18341613698236786280 5085150 59 18270110353382072296 > 534.83 8.44 5.26 1.62 5.66 0.19 -0.15 1.12 5.07 -5.37 0.26 -0.21 0.25 -0.84 > 1174.983 > 286.2 > 2 5 10 $$$$