3645619 -OEChem-05072414363D 47 49 0 0 0 0 0 0 0999 V2000 -3.1063 -1.7456 1.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -1.3333 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.1221 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -1.2866 -0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 -1.5752 -2.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 -2.1595 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 -0.1762 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.3603 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 0.6892 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -2.1221 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7986 0.4974 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 0.1905 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 1.4672 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 -1.1698 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 0.8251 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 2.1020 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 1.7809 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -0.2575 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.7856 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 0.7900 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5370 -0.4869 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 1.6464 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 0.3693 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 1.4359 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 2.7866 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 -2.5491 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -3.0226 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 0.4732 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -0.5030 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -1.1128 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -1.9862 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 1.4868 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 1.1656 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -2.4904 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -2.9809 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 -0.8377 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 1.7301 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.5869 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 2.8452 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 2.2749 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 0.9999 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 -1.3158 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5552 0.2051 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3355 2.0964 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 2.5081 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1198 3.0941 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 3.6441 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 19 3 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 3645619 > 0.8 > 1 250 78 191 229 230 147 76 246 227 66 102 69 104 123 127 226 145 162 88 93 79 213 152 54 11 248 41 169 202 222 61 26 184 180 14 220 231 174 168 235 117 215 77 34 241 179 118 247 58 37 36 140 40 237 156 111 27 103 144 232 94 64 25 114 33 135 46 204 15 113 236 216 9 181 110 47 5 65 148 84 42 209 197 177 23 12 151 107 45 51 157 13 134 124 6 146 119 44 175 223 106 243 189 159 205 219 158 97 109 85 201 173 170 155 17 136 32 133 95 183 203 132 182 83 195 240 120 238 212 49 62 100 185 125 239 178 150 206 196 112 228 218 91 188 73 176 92 7 193 101 139 39 35 207 172 186 143 52 245 3 233 242 221 20 28 82 70 154 98 8 217 43 234 80 192 190 198 86 90 187 72 153 126 122 75 38 249 129 161 251 167 160 130 165 200 244 16 115 99 137 60 57 211 149 22 166 141 4 108 48 59 171 121 210 224 128 142 131 2 87 67 138 31 89 53 96 68 163 116 71 214 50 225 10 81 208 18 21 63 199 164 194 24 30 105 19 55 74 56 29 > 34 1 -0.57 10 0.57 11 0.1 12 0.07 13 -0.15 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.48 2 -0.81 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 3 -0.84 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.56 6 0.27 7 0.27 8 0.37 9 0.37 > 6.2 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 5 acceptor 6 11 12 13 15 16 17 rings 6 18 20 21 22 23 24 rings 6 2 3 6 7 8 9 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0037A0B300000001 > 76.5074 > 40.599 > 10 15 17968095356270101897 10554248 39 17132123441979297484 11497681 19 17630882897702696911 12403259 415 18410857629698569549 12616971 3 15140677016473169154 12633257 1 16081367496398709851 13402501 40 18411696595578205489 14341114 328 16443067213701163162 14790565 3 18041847349609003228 15081414 286 18273220819683821552 15183329 4 17203612579361634358 15238133 3 17530967986077104012 1601671 61 17967816046172868102 16079462 125 18342735238973330536 19377110 9 15502373426444686932 20157964 124 17561371690382955782 20281389 69 18335417967467906401 21033648 29 18270108140819768144 21279426 13 18339927017604012830 23198884 109 17060340717511293673 23522609 53 15575298526609519055 23559900 14 17632015360023349826 23569914 2 17340073010340766073 2838139 119 18338502063529904775 3004659 81 12247674976467995347 3388396 114 14475826618490626347 44249763 50 18271232941035543362 5104073 3 17823132346445773065 5718773 13 9222696387915179672 59682541 52 16988846042718490102 9658208 31 18261120703026709890 > 488.69 19.19 2.47 1.5 6.41 0.3 0.38 11.46 -0.13 0.57 0.2 -0.92 0.09 3.64 > 1039.729 > 269.8 > 2 5 10 $$$$