3164412 -OEChem-04262400283D 48 50 0 1 0 0 0 0 0999 V2000 5.9673 -4.0495 0.6860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 1.1723 -1.0502 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 3.2907 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9678 2.0333 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 0.7684 -1.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 1.4762 0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 0.1435 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 1.8670 0.4741 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.4708 -1.0502 1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 2.1778 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 0.0956 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 1.2311 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -0.2012 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 2.1310 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 1.3386 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -0.5153 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 -0.6230 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 2.2045 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -0.3058 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -1.2776 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6412 -1.6794 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -1.4733 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -0.2606 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1930 -1.8187 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -2.6375 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8607 -1.4248 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -2.6131 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8847 2.9789 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 2.6503 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -0.5544 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -0.1117 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 1.8181 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 0.8081 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 -1.2657 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 0.3738 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.5051 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 0.2671 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -0.2233 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 1.3223 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 2.6201 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 2.9735 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8970 -1.3697 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1427 -2.0839 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.5126 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 0.6549 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1354 -2.3341 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -3.5563 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.3908 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 14 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 M END > 3164412 > 0.8 > 3 221 88 162 78 209 97 66 235 17 48 137 214 212 271 53 178 220 134 165 129 9 30 190 187 251 191 203 7 82 192 11 254 281 74 170 272 150 176 8 287 123 216 144 270 193 228 267 276 168 64 114 163 135 126 10 34 153 128 27 266 222 131 253 14 43 80 90 60 205 35 57 194 275 179 157 104 223 265 132 40 268 215 189 230 37 99 106 51 76 85 112 122 147 141 145 282 130 180 115 155 159 79 201 54 237 32 75 149 44 127 121 256 240 200 143 92 196 244 195 117 219 13 177 242 105 26 46 136 213 45 247 87 198 47 94 49 29 232 202 12 154 146 148 73 182 133 84 65 124 227 199 246 225 96 250 109 224 171 56 283 100 260 279 93 70 262 245 234 174 274 243 86 89 151 286 81 28 261 111 20 31 68 118 116 269 181 15 61 103 289 62 273 119 161 284 183 38 91 83 185 166 238 160 233 58 52 208 67 204 138 248 71 24 41 218 264 285 113 259 156 158 95 16 108 263 252 257 72 152 197 210 36 211 25 184 278 249 55 59 258 173 69 207 169 226 277 175 140 107 110 22 102 280 239 42 77 98 125 231 229 101 23 186 33 120 6 19 50 217 241 142 206 288 255 39 236 1 21 188 4 164 167 18 5 2 139 63 172 > 35 1 -0.18 10 0.3 11 0.3 12 0.37 13 0.37 14 0.57 15 0.42 16 0.41 17 -0.15 18 0.36 19 -0.01 2 1.45 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.57 38 0.15 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.66 7 -0.84 8 -0.85 9 -0.62 > 7.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 acceptor 6 19 22 23 25 26 27 rings 6 6 7 10 11 12 13 rings 6 9 16 17 20 21 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003048FC00000003 > 70.1394 > 40.617 > 10319926 262 14548746140426251291 10447042 23 18411141346474174660 10622 236 18117835500174335746 10693767 8 18339632439046559443 11211813 128 18201436940619156306 11410812 94 16443617975370927038 11963148 33 18194957663433576926 12166972 35 18260833661661107174 13150687 139 18120113912238689308 13533116 47 18411139155735015182 13782708 43 18334855000434992023 13955234 65 18057317495154758944 14251751 18 18341610373894993893 14344974 204 17906448828216871362 14347332 77 18342176653086743537 14565420 104 16986576818613558120 14931854 50 18041006094444122906 14951699 99 11383827207838738003 15019793 15 18052254291628212383 15119646 104 18412550907448732115 15183329 4 16515677845445894701 15342168 16 7997970163399930385 15348495 7 11240004468829420709 15475509 35 18272083903428003218 15519825 34 14835539459038050719 17492 89 18197221339269360950 17857418 61 18272934925259219775 19315092 285 17988924461934459368 20028762 73 17917992767508656974 20567600 247 18343017818015287415 20775438 99 18193822963043864610 21033650 10 16733540516966026349 21315764 119 17821726127019354351 21344244 78 15841835568509980945 21585483 132 17914876850936146623 22061861 79 18334292102538012999 22224240 67 17772461533548321344 23522609 53 18054543350356777497 23559900 14 17967818270907924387 23569914 152 17762584358865949911 23569943 247 18411138001207244451 24771750 20 16812942036865843773 270888 7 8790592711253857970 2748736 6 8358252618704037671 2838139 119 13190335786258921823 3004659 81 18186517713325097944 345986 75 17632867420994176593 34797466 226 17023189396203117101 3729539 64 18334011692660931659 397830 11 9943521968951972917 437795 70 16009028337464221375 439807 62 18409167697496166519 46194498 28 17676485090091123012 463206 1 18341333395913066147 5104073 3 17775568624131837273 513532 50 16660640799931242084 5718773 13 18339074900414223602 59682541 52 18336259124407915495 6058803 2 18122087333446500388 636775 72 9291851262829900694 6669772 16 18196926901743481032 7808743 9 9078531704081673540 > 523.83 18.5 3.72 1.38 18.25 0.94 -0.22 18.92 -1.96 -5.38 0.64 0.4 -0.29 -0.9 > 1081.101 > 301.1 > 2 5 10 $$$$