51409434 -OEChem-05102412083D 48 51 0 1 0 0 0 0 0999 V2000 3.4284 -0.0973 1.7767 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 3.0673 -0.8528 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 1.3436 -0.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -3.2462 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -1.9684 -1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -1.3662 0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -2.2250 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.7796 0.1404 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7060 -1.1377 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 0.0377 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -2.0214 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 0.7209 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -2.1386 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 0.1167 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 0.7622 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 2.0981 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -2.1141 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 -0.0457 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 2.1316 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 2.8010 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 -2.1809 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 1.1590 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 1.9715 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5126 -0.7815 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -0.2712 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 0.0085 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 1.0288 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 1.3085 -1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 1.8186 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -1.7148 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -1.6940 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 -0.2530 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -3.1847 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -1.7454 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.3034 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 2.6388 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 -0.9216 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 2.6728 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 3.8652 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 -2.3255 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 -2.6231 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 -2.8181 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 1.4044 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 2.9707 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -0.8760 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.3762 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6301 1.4267 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2217 1.9238 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 23 1 0 0 0 0 4 11 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > 51409434 > 0.8 > 1 97 148 169 197 214 6 224 237 220 2 115 190 195 201 252 222 173 151 35 100 108 102 21 101 143 216 242 207 103 48 64 249 60 132 156 184 235 206 223 45 41 238 26 85 177 130 154 133 229 199 88 134 65 162 210 168 55 49 239 139 163 109 240 12 11 160 7 194 42 196 186 191 4 209 137 227 155 232 174 121 119 107 182 189 179 145 81 188 226 213 51 246 76 219 8 185 181 158 113 89 166 32 69 234 230 225 3 63 221 96 178 161 126 146 180 61 122 159 10 104 153 59 192 77 106 83 245 164 71 138 204 82 142 9 95 16 202 200 176 66 40 20 114 47 18 250 128 165 27 131 251 212 125 171 74 58 30 228 118 117 248 123 53 203 22 215 243 233 73 127 52 183 56 211 23 92 120 14 205 247 25 172 135 144 87 57 15 167 129 208 231 19 5 50 98 68 111 193 141 33 147 110 39 217 218 86 244 37 36 175 34 90 198 70 124 99 24 93 72 149 140 105 94 80 31 75 44 236 13 67 54 136 116 62 150 170 46 241 157 79 43 84 112 187 29 152 78 38 91 17 28 > 41 1 -0.33 10 0.12 11 0.57 12 0.1 13 0.36 14 -0.04 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.44 22 -0.15 23 -0.01 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.48 7 -0.73 8 0.41 9 0.06 > 6.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 14 18 22 23 rings 6 10 12 15 16 19 20 rings 6 24 25 26 27 28 29 rings 7 1 6 8 9 10 11 12 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0310721A00000001 > 82.2391 > 40.607 > 10074138 170 10665807679376522912 10670039 82 18187922928262179181 11479125 193 17390250443550925604 12293681 160 18341901792137941226 12596602 18 15719386231584980505 12717326 150 14832781681864842300 12788726 201 17916867889766548537 13690498 29 18126568061882344799 13726171 33 18260837015598301984 13914758 101 17967812765587908906 13944108 23 17475223610407818109 14251757 5 18410577326825996035 14347329 18 18260542350823828920 14767858 380 18343026571058591780 14931854 50 18272077255140889005 15183329 4 18411420630579688164 15210252 30 18334576875865367468 15238133 3 18336814347609949514 1601671 61 18413101762399785995 16067690 210 16805878481994916845 16992727 255 18337676321386543068 16994733 274 17458346372834661868 17492 54 18342741780050215040 17913733 40 13407064920876701464 18608769 82 18262527004642887683 20715895 44 18333735719520833836 20771845 165 17620190275148810448 21223535 225 17131559332353162145 21279426 13 18272652384951440752 21637258 2 14333418813797256862 21792961 116 18410583894032062418 221357 26 18271516620058613439 22182313 1 18055626467951070128 22393880 68 18059569260434255039 23536364 44 18202009836534992041 23559900 14 17916862542469085216 23569914 152 17553776062284767494 2838139 119 16950280732873470244 392239 28 13407081413740762471 4058900 60 18260552194915914459 4098825 35 18113620075830692134 508706 21 18338220661995107343 5283173 99 18335423499522946556 563151 74 15936405654932631728 7808743 9 18040996275890109655 > 565.81 15.23 3.24 1.7 1.77 0.13 0.03 -7.17 -8.78 1.76 0.26 -1.05 -0.85 0.24 > 1214.858 > 313.8 > 2 5 10 $$$$