69039833 -OEChem-04262405533D 58 60 0 1 0 0 0 0 0999 V2000 6.4586 1.1055 -0.7348 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -1.1011 2.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.2324 0.3300 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0880 -3.2761 1.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 1.7397 1.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -1.6158 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2051 0.8105 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 1.7408 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 0.1079 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 2.8656 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -1.8698 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.9430 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 1.2746 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 2.3756 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -0.7190 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -2.2430 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -1.7305 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 1.6144 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -0.3792 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 0.7877 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 2.1083 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -2.4770 -2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -1.9645 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 2.1770 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 2.8629 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 -2.3377 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 -3.8373 3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 1.6571 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 1.4905 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 1.0083 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -2.3278 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.3887 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 1.3891 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 2.2142 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 1.1440 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 3.5364 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 3.4823 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 1.9273 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -1.6232 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -2.3653 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 -1.4464 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -3.9097 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -1.0196 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 2.2451 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -2.7692 -3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 -1.8561 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 2.3705 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 2.6252 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 3.3745 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 3.5697 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -2.5198 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -4.3565 3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -4.5520 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -3.0550 3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 1.4438 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9873 1.7050 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 0.9272 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 0.0193 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 4 42 1 0 0 0 0 5 24 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 24 2 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 21 28 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 69039833 > 1.2 > 1 252 72 156 54 244 64 53 229 237 79 50 196 103 26 266 139 95 236 227 209 51 144 172 135 60 192 31 119 274 198 154 5 168 145 240 201 155 230 49 211 89 75 69 212 186 263 57 137 81 13 165 146 143 42 238 231 18 67 256 264 254 217 126 80 269 34 235 272 218 225 56 232 142 118 243 11 202 7 216 77 120 149 204 215 117 133 15 174 122 47 110 19 222 183 170 158 136 138 157 12 205 99 166 3 248 200 94 268 199 153 25 92 151 184 191 219 277 112 233 246 30 33 129 107 176 90 267 68 65 193 163 207 208 45 100 194 111 125 17 255 228 249 73 2 259 178 147 78 221 32 250 257 224 197 271 22 114 9 223 40 270 91 275 206 62 182 169 188 52 113 242 124 167 116 44 27 24 132 108 181 251 109 10 258 185 85 83 161 162 63 35 87 213 41 74 273 152 93 220 66 140 6 239 55 101 276 123 82 84 106 260 97 195 261 4 247 253 173 148 59 226 8 102 48 234 245 187 29 70 71 115 36 180 150 37 190 175 262 98 96 104 131 23 76 88 127 189 14 141 16 160 105 159 58 86 20 38 134 39 28 177 210 241 164 128 121 130 214 265 179 61 46 203 43 171 21 > 41 1 -0.19 10 0.14 11 -0.14 12 0.57 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.14 26 -0.15 27 0.3 28 -0.15 29 0.17 3 -0.84 30 0.14 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 55 0.15 6 0.57 7 0.37 9 0.1 > 9 > 7 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 6 11 16 17 22 23 26 rings 6 5 14 21 24 28 29 rings 6 9 13 15 18 19 20 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 041D76D900000001 > 92.0494 > 35.522 > 10074138 170 17970611103699896840 10165383 225 17418104217520070035 11488393 25 17840601292266658663 11578080 2 17058913636943253768 12293681 4 17974563907714834259 12422481 6 18054822656379570491 12788726 201 18124012783894486338 133893 2 17026522964844905362 13583140 156 17391341919499741679 140371 6 17687173610281684852 14713325 29 18201159952849243735 14790565 3 18059581226435110185 14840074 17 18410575059563922685 15274700 242 18261936527979951906 15297060 5 17346883356437128991 17492 54 18267280107372981845 17980427 23 15358279103689545213 19319366 153 18260822657564400611 20600515 1 16888028750687911928 20602899 9 17060345097782135830 21756936 100 18187644743256621946 23419403 2 17406044661515762914 25222932 49 18187936050078423419 3552219 110 16157958514802071962 469060 322 17531234102398431893 5171179 24 17269743994932050640 57527585 103 17464803958836594385 59755656 520 17894630361990169602 6287921 2 17414995747824063735 6669772 16 18336834074426569918 81228 2 18193261104349155016 > 589.3 10.52 4.33 2.44 5.09 1.72 -0.73 -10.32 0.77 -1.8 -0.84 -1.19 3.32 -0.49 > 1255.366 > 329.3 > 2 5 10 $$$$