49795798 -OEChem-04162408473D 49 52 0 0 0 0 0 0 0999 V2000 3.0629 4.0301 -0.2584 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 -0.7491 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -1.4230 1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -0.2325 -1.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 -2.3780 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -3.6113 0.3092 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -0.9950 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 2.7649 0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -1.3761 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -0.5061 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -2.0578 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 0.4795 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -1.0338 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -2.1782 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1898 -0.1734 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -3.3631 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -4.2085 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 0.6297 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 0.0674 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 -0.6702 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 1.9708 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 0.7056 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 0.8522 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9837 2.1834 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 1.7430 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 0.9590 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 3.0338 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 2.2497 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 3.2871 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 -0.7443 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 -1.1512 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 0.0420 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -2.6069 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -2.7905 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 1.1897 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 1.0591 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -1.5467 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -0.3470 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 -3.5977 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -5.2347 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -0.2756 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 -0.9800 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 2.4653 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9987 0.4352 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4456 2.8379 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 1.5991 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5584 0.1641 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 2.4470 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 4.2922 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 41 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 49795798 > 0.8 > 1 186 230 64 249 43 74 194 233 235 133 118 103 244 92 205 181 247 241 67 85 75 224 141 190 135 193 232 159 96 56 125 237 248 250 195 111 6 238 44 245 120 146 191 168 219 182 51 174 240 83 179 117 138 14 26 128 180 166 62 65 222 76 213 142 145 144 110 231 197 148 122 172 4 102 169 150 95 106 80 161 86 176 45 105 90 82 228 13 155 167 227 97 93 160 33 229 89 61 91 175 5 212 72 127 203 183 202 225 112 32 35 157 210 162 163 88 188 198 19 140 53 30 196 54 217 63 38 226 189 243 79 152 58 170 185 254 134 204 39 187 143 68 239 123 173 28 252 27 206 253 126 153 113 192 41 139 99 15 207 130 177 251 164 115 70 184 109 158 31 234 7 131 220 215 52 104 20 236 129 37 214 29 98 16 154 165 48 114 221 216 50 66 124 78 218 59 211 119 242 199 223 149 12 84 71 108 40 49 73 201 121 132 94 11 136 24 147 101 246 151 42 200 137 87 116 69 100 60 81 3 209 25 208 34 55 2 171 22 47 8 36 156 21 178 57 9 77 10 107 46 17 23 18 > 38 1 -0.19 12 0.3 13 0.3 14 -0.09 15 0.54 16 -0.15 17 0.14 18 0.09 19 -0.15 2 -0.57 20 0.54 21 0.16 22 0.09 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 39 0.15 4 -0.66 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 6 -0.71 7 -0.49 8 -0.62 9 0.26 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 5 6 14 16 17 rings 6 22 25 26 27 28 29 rings 6 4 9 10 11 12 13 rings 6 8 18 19 21 23 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F7D2D600000001 > 74.7441 > 45.674 > 100830 2 18130236964701588337 10429389 16 12607136075359296723 10674148 151 18202291312593014268 11112241 14 18113617855532755067 12107183 9 18116129222058782936 12390115 104 18264211477277394558 12788726 201 17560809787948414049 13398642 44 18042135412664866380 13782708 43 16154262794049180322 13828863 39 18410860975346432143 13885169 86 18337113474701896668 14114211 80 18263089971453807804 14251764 75 18337115669519985504 146900 427 18334579014315729019 14784336 7 17839728602705215773 14790565 3 18338517546554762336 14849402 71 18263643979375703802 15183329 4 18130786788913049877 15419009 47 9942987520180514563 15840311 113 18340494348867447677 16126227 98 18192438682731847676 16728433 281 17179134410610102396 17349148 13 11891626676229154771 1768 23 18059868242103573657 21298829 104 18341327881855793664 21315764 119 16988573398653599804 21365058 113 17552938234024111854 21458453 9 16951704668697060353 21927370 108 17686329873074413498 22122407 14 18266750090891325417 23845131 108 18186516639599962506 249057 25 18199728336959229655 3178227 256 18187365373225882466 3680242 22 18335690629799382312 373842 8 18121778323017710617 38570 142 18341907289685504270 397830 11 18113629967287581113 4173938 77 18262529203012509428 437795 70 13542194840159409699 474 4 18336535093120845854 57634706 229 18190473842804947792 57724786 102 18127978499403860643 5911458 16 18059584563808958569 6034566 193 18337397165675698253 6058803 2 18199160967754083967 7970288 3 9511471017494663372 > 552.89 16.46 4.85 1.56 4.83 1.16 -0.23 -17.11 3.49 -5.56 0.92 2.83 0.36 -3.36 > 1197.251 > 300.6 > 2 5 10 $$$$