20876331 -OEChem-04242412583D 60 63 0 1 0 0 0 0 0999 V2000 5.4180 -0.0047 1.4736 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 3.9419 0.7437 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -4.1693 -0.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.9669 1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6425 0.8936 -0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 1.1341 -0.7424 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3950 -2.1604 -1.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 1.7463 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 -0.1582 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 1.7664 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 1.7056 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 -0.7888 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -0.9039 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -2.2021 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 2.3474 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 -2.0992 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -2.8018 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -2.9258 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -2.7319 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 -2.9788 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 2.8069 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 2.4265 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -1.7143 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 3.3454 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 2.9651 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -1.2690 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 -0.9877 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 3.4247 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 0.1842 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 -0.0971 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 0.6295 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -1.4394 2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 2.0818 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 1.2635 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 2.8010 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 1.0865 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 2.6024 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 2.1311 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 2.2775 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -0.4794 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 -2.5842 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -3.8078 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -2.0343 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -3.6754 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -3.7026 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 -3.4563 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 2.7885 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 2.0712 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -1.1511 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 3.7080 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 3.0254 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -1.3272 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 0.3098 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 1.5314 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -0.4613 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.4219 3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 -2.1205 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8642 2.5181 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 2.8257 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 1.8617 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 28 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 49 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 28 1 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 20876331 > 1.2 > 1 115 86 124 35 54 192 170 26 141 138 120 118 7 144 116 181 180 23 122 139 41 133 45 164 99 106 189 112 145 131 178 166 157 108 22 65 202 199 29 179 113 81 100 186 94 64 149 12 88 200 103 42 82 161 34 193 126 3 57 153 58 95 130 97 53 175 28 156 18 15 67 140 107 172 148 60 169 184 74 85 4 137 11 121 59 36 201 151 2 188 190 78 155 20 40 136 13 50 183 109 76 105 89 14 16 198 91 96 173 102 80 185 146 132 152 55 79 128 134 92 24 49 43 83 177 125 129 182 8 6 159 63 127 56 158 73 25 191 165 75 48 52 143 69 17 171 39 47 196 154 27 38 87 195 21 93 147 62 19 167 111 90 142 32 98 176 37 10 150 104 187 70 30 114 117 66 194 174 31 61 84 68 168 163 71 197 160 162 77 44 5 135 33 46 123 51 9 119 72 110 101 > 44 1 -0.33 10 0.51 11 0.23 12 0.1 13 -0.15 14 0.09 15 -0.14 16 -0.15 17 -0.15 18 0.54 19 0.3 2 -0.19 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.19 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 47 0.15 48 0.15 49 0.37 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.84 7 -0.73 8 0.37 9 0.1 > 9.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 1 6 8 9 11 12 rings 6 15 21 22 24 25 28 rings 6 23 26 27 29 30 31 rings 6 9 12 13 14 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013E8C2B00000001 > 113.1773 > 45.689 > 10439779 11 18340480183336889161 10708813 3 18198343063939905934 11513181 2 17985275075325289519 12107698 1 18191017894512513642 12156800 1 17325706722749776017 12422481 6 18334850593904021808 12633257 1 17240760739563871178 12788726 201 18337403659809259360 13122387 1 18339090280633542749 13560911 43 17618498126526146882 13965767 371 18200891594881782114 14117953 113 18269556044042851926 14725015 67 17827920616252301161 14790565 3 17901395811744979812 14840074 17 18410581694802610640 15003188 8 18413385432167977823 15238133 3 18040723562778577814 15297060 5 17632027419706552058 15840311 113 17128193624819511257 15975801 100 12607413186991996320 19311894 1 17836960006418964102 20511986 3 18340193176600648072 20567600 299 18340769342215963617 20715895 44 18196651796693549135 20764821 26 18267007530809125620 21133410 38 17770786715657371441 21298829 104 18271810082247141777 22113638 7 18339363092455735869 25265897 201 17772220658575264775 392239 28 18198318823983809704 445580 8 18409733988733567030 463206 1 18337392737638425305 5171179 24 17768255604612348335 6004065 56 18341320180936824645 653340 110 18269834207705856712 > 648.13 10.51 5.24 1.83 2.62 0.84 -0.38 2.73 -2.61 0.47 1.1 0.01 -0.43 -1.07 > 1382.667 > 364.9 > 2 5 10 $$$$