644711 -OEChem-04232423333D 51 53 0 0 0 0 0 0 0999 V2000 0.1641 4.0770 -0.0515 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -4.1280 -2.7159 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 0.1882 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 2.0144 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 1.9136 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -0.0206 2.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -2.4266 2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 0.3990 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 2.3876 -1.4462 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 3.3638 -1.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -0.7784 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 0.2299 1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 1.6781 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 2.8009 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -1.9742 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -0.7142 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 0.1175 1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -3.1057 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -1.8458 -2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 -3.0415 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 0.4601 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 1.6226 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.1068 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -0.4294 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 0.2193 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -1.5595 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 0.0901 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 -0.9110 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 -1.8003 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1926 0.1861 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -2.1198 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.6669 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 1.0761 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 2.4385 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 3.2474 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -2.0714 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 0.1907 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -4.0371 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -1.7980 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -0.2161 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2931 0.9007 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 0.9065 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 -0.8706 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 -1.0984 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 -2.6789 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -0.6133 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 1.1340 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 0.1142 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -2.9110 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 -1.1777 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7326 -2.1386 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 13 2 0 0 0 0 6 17 2 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 28 2 0 0 0 0 25 41 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 644711 > 1.2 > 1 131 76 127 234 185 135 235 243 126 141 204 22 211 50 170 223 121 5 202 190 35 208 122 249 166 156 222 71 231 183 13 205 4 217 120 97 187 137 226 207 49 152 248 29 146 86 188 182 33 9 18 221 139 158 119 171 250 24 144 164 103 148 117 213 196 200 129 107 241 72 12 174 89 219 32 128 130 176 240 69 237 46 47 247 154 153 20 42 214 11 175 192 245 68 2 80 55 198 151 210 251 93 184 209 58 111 173 90 44 147 142 229 244 73 155 191 100 91 10 84 94 81 112 125 36 178 43 172 3 227 110 161 203 145 67 95 216 150 168 165 23 132 138 186 242 45 75 88 40 201 189 136 179 83 65 143 87 62 64 41 193 105 48 230 82 92 37 194 163 233 14 109 66 236 113 180 21 123 140 238 159 195 28 232 116 115 169 38 74 96 16 225 70 106 51 56 246 177 118 15 228 206 77 124 224 220 101 239 26 39 114 85 197 61 167 160 102 57 133 108 19 98 181 199 25 162 99 218 104 17 79 157 63 60 34 149 212 134 215 30 54 53 6 7 8 59 31 78 52 27 > 38 1 -0.29 10 -0.34 11 0.12 12 0.36 13 0.57 14 0.29 15 -0.15 16 -0.15 17 0.66 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 0.05 22 0.43 23 0.53 24 -0.15 25 -0.15 26 0.08 27 0.28 28 -0.15 29 -0.15 3 -0.43 31 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.15 45 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.48 9 -0.34 > 11 > 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 9 10 22 23 rings 6 11 15 16 18 19 20 rings 6 21 24 25 26 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009D66700000001 > 86.1733 > 30.448 > 10815517 723 17844234344877851486 10906281 52 18337118860691346349 11828532 37 17677339454414718227 12202916 173 18336251414994879835 12633257 1 18333457551547953233 12788726 201 18113897139343155929 13402501 40 18409168813992276881 140371 6 18267583503077683533 14117953 113 18342737451382674575 14955137 171 18412548738717347692 1979834 28 18200604691335200715 20600515 1 17895199891870385829 20642791 13 18337670802986414461 21033648 29 17774707719496307312 21315764 371 17059496386902046543 21344244 78 16616414267480669450 23559900 14 17968655059481656265 255183 313 17987212561359250538 3493558 16 16157675936024106388 469060 322 18056451024362445287 550186 7 18334852784384744234 57307002 85 18265071175174469370 > 590.25 9.85 4.61 2.33 3.72 1.43 0.38 -1.58 3.3 -1.26 -2.36 0.71 -1.95 2.37 > 1242.63 > 336 > 2 5 10 $$$$