49795821 -OEChem-04162415303D 56 60 0 1 0 0 0 0 0999 V2000 4.3950 1.3611 1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 2.3380 1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -3.3943 0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -4.7640 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 3.0787 -0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 0.6398 -0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 3.0037 0.4107 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3418 3.8532 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 3.5694 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 3.7469 1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 1.5828 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 2.7463 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 2.9244 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 1.9680 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -0.7499 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 0.7061 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 2.3392 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -1.3151 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -1.5490 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -2.6735 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 -0.1846 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 1.4485 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -2.9225 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 0.1865 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -3.4557 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -0.7372 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -4.7181 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2431 -0.7374 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 -1.6274 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2922 -1.6279 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 -2.5179 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2296 -2.5181 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 4.9141 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 3.4729 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 2.7964 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 4.4555 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 3.1672 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 3.9466 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 4.7149 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 3.9615 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 2.7707 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 0.9667 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 0.4045 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 3.3190 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -0.7748 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -1.1048 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 -1.1648 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 1.7537 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -3.5421 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -5.0858 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -5.3798 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 -0.0501 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -1.6405 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1576 -1.6281 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0695 -3.2112 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0462 -3.2114 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 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 10 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 49795821 > 1 > 2 112 51 191 265 60 214 8 175 219 121 142 200 37 193 99 57 234 147 202 197 98 42 153 1 40 209 178 229 87 251 136 213 268 252 96 71 246 144 48 179 43 82 269 186 217 198 6 187 207 248 196 227 169 177 103 18 33 245 224 3 243 164 145 74 256 111 232 267 238 131 70 221 4 192 223 173 59 128 115 23 220 120 64 174 241 54 41 77 45 237 79 110 14 230 47 100 228 89 262 141 242 151 260 104 203 199 215 271 94 119 231 155 62 52 90 7 122 157 15 261 78 92 270 139 91 185 108 130 208 212 146 107 25 195 126 180 80 127 183 72 124 86 189 255 105 13 101 68 264 35 244 102 258 10 235 12 132 218 67 50 204 190 137 165 66 247 250 46 22 184 226 27 138 55 5 149 81 49 56 31 211 34 32 116 93 171 85 30 159 83 135 63 160 106 154 88 158 205 272 38 236 148 222 182 20 17 44 201 143 167 259 9 95 26 16 172 24 156 176 76 123 150 168 114 113 170 117 266 161 239 133 11 240 97 206 84 129 188 125 73 162 28 194 65 210 75 134 118 19 152 53 233 36 61 109 163 253 216 29 257 181 58 225 21 263 69 249 140 254 39 166 > 41 1 -0.57 11 0.58 12 0.57 13 0.2 14 -0.14 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 25 0.08 27 0.56 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 4 -0.36 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.51 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 0.28 9 0.22 > 8.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 4 5 7 8 9 rings 5 3 4 20 25 27 rings 6 14 16 17 21 22 24 rings 6 15 18 19 20 23 25 rings 6 26 28 29 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D2ED00000002 > 94.6014 > 50.904 > 10319688 140 18336831986628969172 11014199 57 18196375806094773876 117089 54 18267590108758269406 11828532 37 17676775382915780587 11963148 33 18051971713118713391 12107183 9 18126859196678146241 12655387 17 18196389022479653741 12841400 136 18335979766692709527 13533116 47 18341614880022789997 13560911 23 18266732485604179179 1361 2 18266741475070696099 13989917 61 18264490762069074251 14028597 1 17560250235382676184 14429380 30 18265332815823532014 14863182 85 18265053728996532732 14910700 183 17982721171591420480 15392192 29 17910681960012739572 15419008 42 18043785707399987653 15803439 3 16957081341108655532 17138139 8 17606687920609967322 17492 89 18410572855796962177 17852330 53 17918002667222800986 17859628 70 18410855499094643052 17909252 39 18410298029223872024 18365409 1 17254284934602499644 19301676 85 17761767370060712919 19301679 30 18338526343676621337 19311894 1 17905328420675187059 19315092 285 18131637802670628281 19319366 153 18055070123204234260 1979834 28 18266455597525991657 20775530 9 18271519810717979500 21049683 271 18409170996463391516 21344244 181 18126025968991544780 21360442 43 17042050058079612382 22956985 138 18408884006390197228 23559900 14 18335414639511999109 23572383 38 18115309015990758147 3178227 256 18341046445501958376 32027 91 18335979771266296877 345986 75 17703798020056339865 3886686 26 18053389799481754641 404807 14 18194127313722820851 404807 78 17608106577849983906 437795 96 18046354299395826115 4435113 14 17823991236963362955 50009960 94 18188469325111650099 5104073 3 18201729453265932521 5309563 4 18339923697357162934 6441014 3 17978226058766945163 6700243 42 17095793370189527055 7970288 3 18120937204921798154 9555976 147 17489036968492406491 9980921 52 17986367045613707391 > 625.11 16.14 6.92 1.28 27.75 2.89 0.12 17 3 -12.26 0.15 -0.04 -0.4 1.33 > 1382.423 > 335.7 > 2 5 10 $$$$