54691636 -OEChem-03282418503D 38 40 0 0 0 0 0 0 0999 V2000 -1.4709 0.1577 -2.0753 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 3.1194 -1.8302 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -2.8766 -0.9108 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -1.7810 -1.4082 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -1.0024 -2.0064 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -2.8297 -1.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 -2.3403 2.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 3.1690 0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 -0.4653 1.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 1.0813 -0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 3.3348 1.7223 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 0.0814 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -0.7295 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 1.4351 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 1.6170 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -2.1181 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 0.4153 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -0.8864 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 2.7282 -2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -2.6533 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -1.8155 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 2.3679 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 1.0777 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -1.5258 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.6203 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 0.4383 2.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6996 -0.8633 2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 2.4844 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 0.1463 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 3.6177 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 1.9382 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -3.7088 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.5444 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 2.0833 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9712 -2.5392 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 0.9529 3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -1.3610 3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -3.7571 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 33 1 0 0 0 0 11 28 3 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 24 35 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 M END > 54691636 > 0.8 > 1 24 11 119 88 61 169 71 63 14 66 141 187 79 26 234 159 49 78 81 231 216 179 211 160 137 243 38 7 125 147 99 30 172 138 180 90 35 56 173 58 93 235 2 227 189 131 120 77 101 115 5 177 200 89 197 135 162 43 91 102 68 132 3 10 195 53 31 40 170 229 201 6 34 106 157 233 156 215 161 149 98 42 104 228 183 226 103 191 181 75 112 12 145 210 114 165 153 124 41 134 94 139 146 28 203 32 164 69 8 240 85 128 109 206 171 4 212 54 144 209 25 87 218 166 158 29 214 205 82 70 224 65 184 193 192 9 72 51 84 47 83 57 136 204 118 154 116 23 237 151 126 176 16 230 213 39 97 21 22 241 143 50 178 202 217 55 19 18 127 220 168 167 190 117 236 67 52 174 17 242 105 74 111 108 73 207 121 92 110 194 223 13 232 185 86 80 155 113 198 188 45 37 130 196 239 123 15 20 186 48 33 27 76 152 221 46 175 60 36 148 133 199 225 222 182 100 150 238 129 62 208 163 219 44 95 122 96 107 64 140 59 142 > 36 1 -0.08 10 -0.55 11 -0.56 12 0.06 13 -0.01 14 0.02 15 0.1 16 0.12 17 0.12 18 -0.14 19 0.29 2 -0.29 20 -0.14 21 0.62 22 0.57 23 -0.15 24 -0.15 25 1.16 26 -0.15 27 -0.15 28 0.54 29 0.37 3 -0.34 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.34 5 -0.34 6 -0.53 7 -0.57 8 -0.57 9 -0.49 > 6 > 9 1 10 donor 1 11 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 12 13 14 15 rings 6 17 18 23 24 26 27 rings 6 9 12 13 16 20 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 0342873400000001 > 58.1051 > 45.742 > 11421498 54 17907325456104075689 11552529 35 18127664154778508128 12156800 1 14035966691404138366 12363563 72 17823397426920514490 12553582 1 18261953075755733278 12596599 1 18260551086845688833 12712778 12 17397803702287519202 13383661 66 9136084441789447955 14848160 33 17751629090609192803 150020 26 17914359908012749807 15664445 248 16300368317267065445 17138139 8 15892778493293524631 17809404 112 18191276425441443787 17974551 9 17487058855840877192 20775530 9 18114176501211378211 21421861 104 18045804517885122713 23728640 28 17463663434645820913 345986 75 18265904738479969897 35225 105 17607255255244254177 392239 28 17623835130414418008 469060 322 16338304740810471662 484985 159 15152136006325206984 5283178 26 17981897336691611997 6287921 2 18200035182602559052 70634741 139 17548150931239638310 > 529.55 7.65 4.23 2.67 2.25 1.66 0.5 -5.71 3.6 -2.36 -0.59 0.69 -0.3 0.23 > 1129.469 > 296.6 > 2 5 10 $$$$