647682 -OEChem-04262417373D 48 51 0 1 0 0 0 0 0999 V2000 -5.5272 -2.4449 1.5528 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 -0.1871 1.4875 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 2.7393 -0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 0.0781 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -1.5424 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 0.0620 -0.5586 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -0.7875 -1.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 -2.1356 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -2.8600 0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 0.1259 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 0.9569 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 1.3667 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 0.4318 -0.9480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3335 -0.3118 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 1.6230 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -0.7470 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.2146 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 1.8379 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 3.6773 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 3.1720 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.7940 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3693 -1.2260 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -1.3657 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 4.9845 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 -0.6720 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 -1.6611 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -0.2737 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -1.2630 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7765 -0.5694 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -0.8003 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 0.5566 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 1.5678 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 1.2435 -3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 2.2571 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 0.6977 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 1.1306 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.0696 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 3.6968 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.9802 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -2.7349 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 -0.6190 2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 5.6720 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 5.4390 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 4.8762 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -0.4340 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -2.2033 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5614 0.2668 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -1.4932 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 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 > 647682 > 1 > 1 201 268 18 225 257 246 204 248 110 106 186 184 242 104 142 221 71 41 275 148 207 105 228 229 193 156 214 50 144 64 125 130 89 241 240 203 108 231 209 14 190 154 212 220 62 234 33 256 174 47 181 66 157 141 63 230 99 35 51 87 83 138 86 78 252 232 134 30 191 205 100 213 23 85 173 151 96 38 152 44 7 192 27 210 251 102 127 159 211 10 25 113 238 217 121 119 3 202 178 75 29 259 118 43 88 111 132 34 9 20 215 139 32 196 5 59 162 261 92 15 79 123 189 115 116 272 45 167 4 164 76 68 70 255 274 42 278 208 163 170 107 112 135 265 276 129 166 227 31 195 185 249 94 49 52 146 188 58 175 93 270 60 153 158 56 253 247 82 122 74 65 233 169 117 182 77 101 264 109 13 11 36 235 245 239 97 197 46 40 218 21 73 200 263 16 161 26 103 61 143 199 267 133 180 150 271 216 140 280 136 187 226 95 126 55 22 206 266 149 172 80 243 54 8 262 223 90 2 165 279 57 17 120 147 12 53 171 219 260 48 72 250 194 176 155 39 236 277 244 69 91 98 28 6 168 67 224 131 198 137 237 179 273 183 84 114 19 258 254 81 177 24 37 128 160 269 145 222 124 > 42 1 0.18 10 0.05 11 -0.2 12 -0.2 13 0.54 14 0.72 15 -0.04 16 0.57 17 0.14 18 -0.15 19 -0.04 2 -0.19 20 -0.15 21 0.44 22 -0.11 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.28 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 36 0.15 37 0.37 38 0.15 4 -0.57 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.51 7 -0.73 8 -0.23 9 -0.22 > 9.6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 9 17 22 rings 5 3 15 18 19 20 rings 6 23 25 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009E20200000001 > 58.8101 > 35.523 > 10670039 82 18270411495404487068 10675989 125 17183327432054753789 10906281 52 18199469853306399397 12166972 35 17749113309732251326 12293681 160 17834370355957107429 12293681 4 18339361847590706501 12422481 6 17560815306938833304 12516196 113 18410863186785481267 12553582 1 18201728357579435780 12596602 18 17894624847768957394 12788726 201 18335715918429735922 13911987 19 18411700989244827894 14251751 18 17966968335339865002 14363568 33 18198901611942979736 14787075 74 18187935022906259434 14840074 17 17775564260539697828 15927050 60 17406561776094776436 16114785 44 17983581801971048345 17980427 23 16128376003890459429 1813 80 18200888338884854870 19841028 212 17761783162872900955 20642791 268 17702688617171686659 21049683 118 17614285455320481208 21304303 282 17685195197705008701 21344244 78 17773900729875517819 21424621 283 17975690589886162181 22393880 68 12468919883241351803 23559900 14 17604706815472982207 3380486 145 18272082795057805575 392239 28 18409451384370537482 469060 322 18340505378232389176 5309563 4 18341048609642794264 6371380 46 18261115201753534315 9981440 41 17625237742347394742 > 555.85 12.42 4.14 1.94 11.89 5.93 -0.39 -10.88 3.19 -3.39 1.57 -0.88 -0.15 2.03 > 1185.328 > 312.5 > 2 5 10 $$$$