49792194 -OEChem-04162400223D 36 38 0 1 0 0 0 0 0999 V2000 -5.3945 1.6602 -1.2668 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 1.8912 0.5507 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -2.8377 1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.5747 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -2.3025 -0.5999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -1.5027 1.0949 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0540 -1.4901 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -0.6444 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -0.8190 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 0.6782 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -0.0470 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 -1.1859 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 1.4593 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -1.8895 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2553 -0.4048 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 0.9177 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 1.2975 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 -0.6494 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 2.8733 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 2.0398 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 0.0930 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 1.4375 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -1.1230 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 0.1482 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 1.0995 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -2.2109 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -2.3885 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 -0.8254 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -3.3413 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -1.6970 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 3.5571 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 3.0753 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 3.0924 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 3.0867 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 -0.3760 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 2.0155 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 49792194 > 0.6 > 1 123 150 162 149 210 126 46 144 224 128 104 201 154 135 161 159 82 204 120 131 178 96 158 208 14 145 143 152 54 139 102 194 99 179 213 167 89 138 156 40 119 132 202 198 174 124 47 55 221 193 35 84 211 171 125 192 105 67 69 195 62 114 59 42 170 101 184 134 163 93 110 44 133 182 153 189 117 72 41 190 109 218 207 181 199 26 22 63 196 177 129 214 100 38 219 222 113 111 136 166 160 188 203 168 118 34 115 212 209 97 19 45 172 151 146 186 25 43 56 21 130 223 142 30 121 32 141 52 173 79 65 37 27 48 24 33 86 200 28 77 70 164 205 8 169 61 185 180 68 80 57 147 29 106 197 183 31 127 16 217 103 11 60 165 87 88 76 18 75 66 216 85 176 112 155 137 7 17 175 148 215 92 49 187 51 36 73 71 83 90 78 20 116 12 122 58 50 39 206 107 4 220 94 3 157 23 10 74 191 15 2 95 91 9 6 81 140 13 5 108 53 64 98 > 32 1 -0.19 10 -0.15 11 0.05 12 -0.15 13 -0.14 14 0.08 15 -0.15 16 0.19 17 0.19 18 -0.15 19 0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.68 30 0.15 34 0.15 35 0.15 36 0.15 4 0.03 5 -0.57 6 0.6 7 0.01 8 -0.14 9 -0.2 > 3 > 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 4 5 7 9 14 rings 6 11 17 18 20 21 22 rings 6 8 10 12 13 15 16 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C4C200000001 > 44.6229 > 35.522 > 10498660 4 18411135835746563337 11089746 13 18410006646548672258 11552529 35 12757443794421722009 12403259 415 18200876300302417288 12596602 18 14418427589136517284 12633257 1 18040986320319110314 12670546 177 17561364010538332127 13103583 49 12179846057106086695 13402501 40 18408884035827662541 13464514 151 18339085882434356170 13544653 18 9583522010024951962 13583140 156 18262242243509910290 14123255 352 18334858315991313548 14251764 38 18339648939909964692 14739800 52 18265594620298018104 14848178 96 18408603643361714060 14931854 50 18272366417629349357 15003188 100 18339917212004025517 15183329 4 18410858725115729078 15196674 1 18413110571773290344 16994733 274 16661744615812542997 17780758 139 11530753816897144070 1813 80 12607401113395821507 18608769 82 18410296952120477763 193927 3 12391506525103921087 200 152 17131838676487886530 20281475 54 9079106761162943026 21033648 29 18340481291834227280 21279426 13 18411709760053452734 221357 26 18131067164636108273 22393880 68 18060132145978471582 22950370 63 8574713516146014646 23402655 69 18201438051712016804 23557571 272 18262527021168661275 23559900 14 18343300396846098784 2838139 119 18410569591721985692 3472631 163 18198905799894568565 351380 180 18413106177963561900 4028521 119 18410290315794605397 474 4 18337107878427659435 5104073 3 18041000613543322338 5486654 36 9151175380824758855 56633871 153 8574419955432662985 5924683 9 12396591758156824377 6328613 192 18188500176752891020 7097593 13 11170498819751963295 9981440 41 18335980947513051267 > 422.37 12.37 2.78 1.06 5.22 0.33 -0.01 7.67 -3.2 -1.3 0.47 -0.94 -0.22 0.61 > 929.714 > 229.1 > 2 5 10 $$$$