119593 -OEChem-04192415163D 53 54 0 1 0 0 0 0 0999 V2000 0.7551 2.3559 -1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 4.5593 -1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.9913 1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -0.2254 2.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -0.9148 -0.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -1.9417 -1.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -1.1374 -1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -2.7982 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 4.7799 1.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -0.8534 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 1.5016 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 1.8443 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.1058 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 3.1940 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 3.4806 0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1745 -1.4288 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -2.1423 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -0.8054 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -2.7941 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -2.5034 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 -1.4899 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 -0.0794 -0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1942 -1.9849 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 -2.9943 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -2.4710 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 3.5540 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 0.1976 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 2.2430 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.6021 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 1.0832 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 1.8202 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 -0.0335 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 0.0293 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 3.9839 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 3.2076 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 2.7127 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -2.8427 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -1.9901 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -0.9788 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.1316 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -2.9825 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -3.7755 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1627 -1.0757 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 0.8856 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -1.2804 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -3.7844 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 -2.8894 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 4.9365 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 4.7692 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -1.7440 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 -1.0829 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 2.4065 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 1.1692 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 52 1 0 0 0 0 2 26 2 0 0 0 0 3 27 1 0 0 0 0 3 53 1 0 0 0 0 4 27 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 16 2 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 23 2 0 0 0 0 9 15 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 22 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 26 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 119593 > 1.2 > 2 108 250 70 248 196 122 202 32 156 143 269 185 253 165 303 230 123 18 86 232 152 29 47 88 100 219 258 96 80 111 260 60 129 102 238 82 228 294 223 239 181 226 67 76 127 279 1 296 26 254 171 231 134 57 255 174 266 218 110 237 299 21 272 168 41 77 291 73 195 280 160 109 236 40 190 84 301 221 148 252 94 284 7 300 69 302 136 256 135 39 103 241 113 281 5 101 197 25 121 206 138 154 61 13 263 8 283 200 205 208 142 282 264 276 79 46 52 157 38 128 271 187 44 278 261 288 137 293 290 270 78 149 227 147 244 120 235 91 64 112 211 189 37 95 257 146 144 277 51 287 24 247 153 55 17 42 229 191 139 167 285 162 150 242 53 217 188 11 118 173 92 203 132 183 145 6 22 262 27 259 215 216 204 265 65 89 273 50 93 233 163 251 28 116 119 104 23 66 105 99 87 289 140 85 184 159 20 274 90 117 297 245 199 212 155 48 182 198 126 225 267 164 107 12 15 124 74 3 201 292 175 295 31 131 249 246 9 34 54 97 194 207 240 68 169 4 125 59 114 63 35 33 161 56 298 234 58 133 14 170 180 210 98 209 71 179 10 106 115 62 172 16 220 177 72 158 166 275 81 224 304 286 45 49 130 151 243 75 213 186 193 83 19 43 268 30 214 192 178 176 222 36 141 > 32 1 -0.65 10 -0.99 13 0.37 15 0.33 16 0.49 19 0.37 2 -0.57 20 0.19 21 -0.05 22 0.33 23 0.71 24 -0.15 25 -0.15 26 0.66 27 0.66 3 -0.65 4 -0.57 43 0.15 45 0.4 46 0.15 47 0.15 48 0.36 49 0.36 5 -0.52 50 0.36 51 0.36 52 0.5 53 0.5 6 -0.82 7 -0.66 8 -0.62 9 -0.99 > 12 > 14 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 9 cation 1 9 donor 3 1 2 26 anion 3 3 4 27 anion 4 6 7 8 23 cation 5 7 8 16 20 23 rings 6 5 16 20 21 24 25 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0001D32900000002 > 39.6087 > 71.286 > 10006869 2 17977386037047560475 10670039 82 18267321871687417134 12156800 1 15690190864741142040 12596602 18 17458348580500319662 12633257 1 18191038974348970587 12788726 201 18337943481305198096 13402501 40 18272082764961034464 13726171 33 18191615083845277652 14363568 33 17979369873145149776 150020 26 18124597749829376361 20398071 114 17691686688627382820 20600515 1 17967821526387958878 21033648 29 18131628997792745866 238918 7 18129931283473274038 3187 122 18409446985738268505 3524813 1 18060695087700862274 508706 21 18124317104034385566 57091435 65 17905052804176370500 > 502.28 8.78 5.95 1.67 7.84 7.45 0.42 -4.05 2.47 -2.59 0.23 0.62 -0.4 1.74 > 1031.111 > 286.5 > 2 5 10 $$$$