56296388 -OEChem-04262415283D 54 57 0 0 0 0 0 0 0999 V2000 1.4980 0.1158 0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 0.1950 -0.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 -0.9054 1.3464 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.1346 -1.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 1.1167 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 0.4175 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7876 1.6784 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 -0.6169 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9076 0.6400 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9864 -0.0173 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -0.1351 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4278 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -1.0312 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -0.8783 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 0.3735 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -0.8012 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -1.6429 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 0.0946 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -1.3642 -1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -1.2940 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 0.3303 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -0.6764 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 1.5427 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -3.0118 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6382 1.4024 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 2.6229 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4385 2.5516 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 1.9872 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 1.1776 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -0.0713 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7250 2.0787 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0515 2.5193 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4057 -1.4640 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 -1.0153 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8648 1.1228 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7556 -0.1292 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 0.7274 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7540 -0.7993 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 -0.2797 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 1.1314 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -1.4773 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -0.9997 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -2.3853 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 0.5712 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -2.0638 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 -1.2181 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.7936 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 1.6146 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -3.7423 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 -3.2652 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 -3.1193 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 1.3480 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 3.5273 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 3.4025 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 3 46 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 19 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 56296388 > 0.8 > 1 99 147 171 161 212 97 189 4 80 42 177 150 216 223 67 156 185 122 273 38 184 86 267 255 123 217 235 191 232 81 259 87 221 204 165 257 77 22 176 194 207 66 260 178 19 192 41 124 237 244 110 218 268 253 106 100 167 197 71 162 164 129 112 65 18 111 193 228 203 40 163 34 270 146 153 252 230 83 7 2 254 233 120 69 248 55 158 247 188 160 36 181 60 113 214 272 119 130 245 58 74 258 39 205 51 114 208 143 195 269 271 94 101 249 107 183 190 127 73 92 200 98 108 125 261 227 70 175 151 118 234 238 180 128 170 48 243 166 236 138 213 126 196 84 131 152 266 168 95 93 220 159 274 24 182 88 174 263 115 256 240 14 231 90 145 121 250 8 117 15 173 82 134 49 31 222 56 209 219 16 30 199 116 172 215 85 17 43 148 262 91 27 239 229 206 251 133 72 241 33 142 105 32 169 144 137 76 179 265 75 59 264 37 68 53 13 63 62 11 187 109 211 64 224 141 96 136 198 20 132 226 78 104 186 61 103 5 52 155 210 50 54 140 149 157 57 246 45 21 202 102 26 201 44 23 242 79 9 225 139 3 135 10 6 46 154 47 89 25 28 35 29 12 > 32 1 -0.57 11 0.1 12 -0.15 13 -0.15 14 -0.18 16 0.12 17 -0.33 18 -0.15 19 -0.15 2 -0.87 20 0.24 21 -0.15 22 0.57 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 3 0.03 39 0.4 4 -0.55 40 0.15 41 0.15 44 0.15 45 0.15 46 0.27 47 0.37 48 0.15 5 0.37 52 0.15 53 0.15 54 0.15 > 7.2 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 donor 5 3 14 15 17 21 rings 6 11 12 13 16 18 19 rings 6 15 21 23 25 26 27 rings 6 5 6 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035B03C400000001 > 63.8416 > 50.839 > 10 15 18412830188018797267 10554248 39 17917137291479135103 106641 1 18343025515271720347 10906281 52 17489596666443622727 12082328 90 10159696890159546659 12166972 35 9007053573962245391 12236239 1 18272362097129035318 12342043 65 17096922461284196934 125118 31 18341896243130319785 12596602 18 18187650180732815265 12616971 3 18411409601499590686 13177829 20 18261396672033915507 13533116 47 17968095266439883010 13668630 136 8430322341966869448 13782708 43 14779552292217456525 13914758 101 9943538405496311127 14251764 18 17989202664451830399 14347332 77 11674870091805817871 14400156 188 17749944433539844586 15183329 4 17418092126749327737 15188451 53 13767920243403042580 15348495 7 17749394784102157297 15419008 91 16950268621097123549 15475509 35 16153974744094367130 1577012 14 18202559600832806814 20028762 73 14273456989556584008 20157964 124 18335138683446626130 20281389 69 18272650126057047261 20505436 4 18342454890080294950 21033648 29 15051436229046897994 21130935 74 18040720225858157531 21781055 127 16773525369722635922 21792934 111 17458340815389281957 21814621 53 17459458962326123821 2215653 11 13542467583356642012 22224240 67 18040152920865783475 23081809 10 17988632000136168471 23198884 109 12607404378414770315 23569914 152 12316405315092313400 29717793 49 10447929464474839630 312425 54 17240486879827654313 3663271 9 18408602582647463795 397830 11 17894353306386937835 4073 2 18187649158040436426 4258327 124 18131072688259261765 4340502 62 17821446859371185474 504579 68 9222942721036100794 5104073 3 17604419687633832076 5758199 1 16773802472728113635 6438161 24 9655582881545193004 68570916 9 18262520402861142663 86090 222 16661496073886214706 > 534.83 24.32 2.26 1.6 21.36 0.16 0 10.32 -10.1 -4.93 -0.13 1.21 -0.62 -1.43 > 1155.413 > 293.1 > 2 5 10 $$$$