9454704 -OEChem-04252403563D 35 37 0 0 0 0 0 0 0999 V2000 5.1479 1.3614 1.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 0.0893 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -0.4012 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -1.7080 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 1.1053 1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 2.0765 -1.9446 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5000 1.9467 -0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 1.5439 -1.0637 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4643 0.4857 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5746 -0.6417 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -0.2406 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 0.3082 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -1.3838 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 -1.1845 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -0.8653 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 1.1043 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 -0.0591 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 -0.1907 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 0.4448 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 0.2576 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -1.2585 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.0039 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2515 -1.7069 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -1.0796 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 0.9034 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -2.1247 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -1.7542 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 2.0350 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0850 0.7845 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 1.0055 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -0.2833 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 -1.7520 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0934 0.4574 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 -2.5446 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0118 -1.4293 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 9454704 > 0.8 > 1 200 172 231 220 185 47 178 218 135 195 17 59 162 84 126 187 67 158 157 5 186 109 89 36 136 154 37 175 212 148 219 76 21 80 207 38 51 88 199 96 206 55 223 197 79 44 124 42 105 3 152 173 4 177 196 50 86 144 30 217 70 113 9 170 40 28 63 228 151 54 8 117 57 141 56 118 149 194 111 205 169 181 11 233 18 128 106 229 92 198 7 19 91 209 222 163 171 164 125 155 146 15 39 156 227 43 41 150 49 27 31 81 74 137 48 68 16 208 167 14 202 2 29 182 145 234 230 33 138 10 62 201 94 210 65 115 35 13 112 179 180 216 165 20 153 103 12 25 90 183 211 75 60 132 45 134 213 168 98 192 116 114 184 108 161 77 188 131 110 235 174 61 107 52 122 34 221 129 73 166 133 191 130 226 22 215 93 120 176 71 160 123 104 189 85 159 23 53 78 101 127 58 26 204 225 66 6 95 82 72 224 64 143 121 69 193 190 232 214 87 46 99 100 147 24 102 32 139 140 83 203 119 97 142 > 31 1 -0.36 10 0.09 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 0.56 17 0.34 18 0.09 19 0.13 2 -0.36 20 0.63 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 0.91 9 0.08 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 5 1 2 9 11 16 rings 6 18 19 21 22 23 24 rings 6 9 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0090447000000001 > 77.9144 > 50.989 > 10 15 18337666525446511656 10299344 5 15195571212289086239 10937287 8 17250041429799929341 11089746 13 16153712037481037614 11128504 68 16200428079074571744 11315181 36 16298392382838668039 12166972 35 18341899606116034456 12236239 1 15913333489443536987 12403259 415 18341056237320017598 12596602 18 17240764012655913864 12730499 353 18131072632725627262 13403585 85 18040995167582597997 13782708 43 18269286664380466334 13914758 101 14634856536374853607 1420 363 18201728361457892187 14251758 9 11530480038776094986 14251764 18 14996286937425989498 14617045 38 11455895767107546741 14840074 17 16773797008754435221 14848160 23 18410015437613712178 14856354 85 13326853357460787073 15183329 4 13262391185093801138 15419008 47 18409165523726503585 15537594 2 15195567888000119679 15799311 1 13470415482444866116 17093844 174 9079111129170783999 17844677 252 17774732973713979568 17857418 61 14851602193921517014 18927931 339 17822299002716172883 19377110 9 16343421722272273666 19489759 90 17675925395717311761 200 152 17632577119917343473 20511986 3 15864341497509097426 20645477 70 17775013341143392854 21033648 29 18270950297886030152 21033650 10 17170131252015791220 21424621 283 18046907070704049309 21623969 137 17988648505785066414 23035841 295 13183025111670107678 23402539 116 17458344165231637495 23522609 53 15338292275365924618 23557571 272 18261402113504213589 23559900 14 18113897204231790969 3004659 81 10953734526442104458 335352 9 17703798033858658614 341906 21 17749390326068723812 34797466 226 18334587857832479724 351380 3 15698280010066504787 3545911 37 18131354128902659574 3633792 109 14779811755629330083 4325135 7 17418376908539255815 5104073 3 18269281174762980386 5283173 99 18188206503246132973 542803 24 14979961363043838978 9981440 41 17240486871343176347 > 447.84 17.49 1.68 1.44 8.45 0.19 -0.13 0.54 0.74 -0.66 -0.41 -1.07 0.3 2.94 > 987.39 > 239.6 > 2 5 10 $$$$