58448733 -OEChem-04262413433D 48 51 0 1 0 0 0 0 0999 V2000 8.6185 1.7184 -0.2352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 1.0617 -2.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 0.2443 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 0.7934 1.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 2.0350 -0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -1.8988 -0.8509 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 3.0124 1.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -0.3209 0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -1.4215 0.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -0.4113 0.9873 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3805 0.0142 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -1.1695 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -1.3372 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9457 1.0650 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 1.9129 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -1.0741 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -1.7724 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 -1.7053 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 3.2043 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -2.5340 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -2.5639 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -0.5733 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.4798 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 0.6255 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 0.5222 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9086 1.4661 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.3284 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7419 -0.0946 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 1.0095 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1806 0.4559 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 -0.8334 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 -2.2580 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 -1.6244 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4769 -0.8415 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -0.4862 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 -1.5834 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -2.6562 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 4.0670 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 3.0644 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 3.4002 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 -3.0895 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -3.1422 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 2.9510 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 3.9180 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 1.2466 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 2.3122 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 -2.0494 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 -0.7327 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 12 2 0 0 0 0 6 21 1 0 0 0 0 7 15 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 23 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 M END > 58448733 > 1.2 > 1 54 237 220 69 179 103 228 147 165 242 91 261 129 230 268 74 273 123 22 167 198 250 229 83 222 25 259 110 102 253 168 203 151 26 90 3 73 114 28 244 249 267 5 40 207 38 133 235 239 63 171 131 245 56 272 115 173 122 86 262 96 170 166 223 172 88 226 109 33 184 255 174 236 59 7 51 95 39 148 214 202 9 89 233 134 85 105 183 124 144 232 238 141 161 138 263 159 270 252 257 234 48 130 6 64 181 155 258 97 212 241 55 16 224 118 143 209 197 269 225 4 21 150 125 101 210 32 92 47 119 107 77 78 195 127 190 164 211 142 94 240 275 11 186 201 175 206 30 112 80 12 264 68 216 191 93 100 2 8 75 31 66 243 182 37 111 160 254 146 180 187 271 204 17 196 65 136 205 45 18 61 108 35 44 260 106 178 87 43 72 50 152 231 256 217 13 98 169 19 265 36 58 82 135 219 60 208 14 247 176 53 128 71 156 251 213 99 34 158 154 227 248 67 81 149 52 132 10 117 140 24 116 120 192 200 194 266 185 29 163 145 121 177 221 113 62 49 157 199 76 15 23 274 46 104 57 162 246 79 84 218 137 27 193 188 42 139 153 215 41 126 70 20 189 > 37 1 -0.12 10 0.39 11 0.06 12 0.17 14 0.57 15 0.56 16 -0.15 17 -0.14 18 0.2 19 0.3 2 -0.57 20 -0.15 21 0.16 22 0.49 23 0.19 24 -0.2 25 -0.11 26 -0.15 27 0.4 28 -0.3 29 0.12 3 -0.57 35 0.15 4 -0.7 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.06 48 0.15 5 -0.42 6 -0.62 7 -0.85 8 0.29 9 -0.62 > 4.6 > 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 donor 3 8 9 27 cation 5 8 24 26 28 29 rings 6 4 5 10 11 14 15 rings 6 6 12 16 17 20 21 rings 6 8 9 23 24 25 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 037BDB5D00000001 > 74.5529 > 45.778 > 10 15 18260552242270882514 10076449 9 18201998881059798479 100830 39 18411419501636837672 10165383 225 17561095704775824819 10369192 42 17274835653202143451 105312 117 17561086899301369263 10554248 39 15913342303813960116 10577160 183 16630522896304341614 10670039 82 18272085041172537966 12107183 9 18051410669982929210 12236239 1 18410009975138199522 12422481 6 17968375624682710502 12596602 18 17822012025184652194 12760667 363 10881402049769806963 12988421 55 18129958809850414387 13167372 99 18333729118462035226 13583140 156 18186241732038956979 13690498 29 17558824224836680286 13911987 19 17988638567668320435 14294032 229 18060420201826475715 15021287 119 17676209095872736780 15064981 113 17631443480442621454 15183329 4 17917715704000792090 15513586 35 17976559512760955241 15604295 49 17844522418122132648 15876981 60 18268146646577933831 16114785 44 16299207040052638167 16993438 75 17315337155558758924 17093844 174 16587737655344029925 17686467 74 17842548828117709498 17913733 40 15864061071132148682 18927931 339 11602820198712602475 19309040 13 17555731011371534453 20281389 69 18410012156817471010 20511986 3 18334565842041162464 21403212 168 11747212417481411045 21756936 100 18261111919380512370 22122407 14 18187937239304510920 22956985 138 16961565248691125707 2303208 19 15068613873843962434 23559900 14 16845577552112151738 2838139 119 17704071785418801040 312425 54 15864068754338037114 397830 11 12901834982229191380 4015057 19 13326564216078827098 445580 37 18271535264606617052 4616759 239 17969498389558768384 4938544 92 17167858652028932399 5104073 3 17676768682481299234 5372103 7 17606380079177258237 6009941 240 16877940525180716677 6299153 45 18263074428051910218 6327066 14 18339357449459715197 6328613 192 18410293636284665424 7226269 152 18343586252515079136 9953998 17 12468629534819834526 9981440 41 18266459815953996971 > 557.05 19.52 2.94 1.51 35.4 1.14 0.13 10.35 0.84 -3.61 -0.49 -2.3 -0.01 -0.67 > 1215.389 > 303 > 2 5 10 $$$$