22200192 -OEChem-05032422333D 54 56 0 0 0 0 0 0 0999 V2000 3.2150 -1.2175 -0.3293 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -0.3920 2.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9386 -0.8695 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -1.1305 -1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 3.2546 -0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -3.2079 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 3.1905 1.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -2.3025 1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 0.1630 -0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -0.4234 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 0.8942 -0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -0.2783 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 0.9478 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -1.1287 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 0.1335 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 0.9429 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4103 -0.3726 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 0.0879 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 -0.2919 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 0.4582 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 1.1590 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8983 0.2825 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 0.2950 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8362 -1.0247 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8767 0.0435 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2435 -0.6607 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 0.7616 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 2.5916 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 -2.1852 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 4.6818 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 -4.4022 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 0.5899 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -0.8910 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 1.2527 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 1.8628 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 -1.4166 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 -2.0545 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 0.7817 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 -0.7071 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.8579 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 1.2316 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 1.8987 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0278 0.8094 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9136 0.3466 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5636 -1.0650 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 1.7340 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4967 0.8521 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 0.0810 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 5.1076 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 5.0561 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 4.9731 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1736 -4.1762 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 -4.8600 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -5.1017 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 18 2 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 22200192 > 1 > 1 36 51 100 132 184 86 76 34 193 175 194 106 119 12 77 177 72 121 140 170 89 120 192 32 59 144 92 43 139 70 79 23 135 191 173 110 133 4 28 169 182 20 152 65 180 30 67 35 113 47 49 63 41 157 129 151 145 88 81 128 142 122 166 57 14 162 68 137 45 164 124 163 99 38 171 146 188 56 82 85 181 52 95 90 158 156 141 46 130 93 131 31 16 53 103 40 87 96 174 105 114 13 123 126 186 168 118 42 61 147 161 117 183 78 187 73 102 150 148 155 189 136 33 165 195 115 109 11 138 75 153 176 26 179 58 112 178 24 134 172 74 167 159 80 107 48 64 125 149 25 190 44 19 116 69 127 54 104 83 22 97 71 21 111 60 143 84 62 18 3 154 37 185 108 160 101 98 8 66 39 9 29 5 94 17 15 55 10 91 6 50 7 2 27 > 35 1 -0.08 10 -0.66 11 -0.49 12 0.27 13 0.27 14 0.3 15 0.3 16 0.33 17 0.71 18 0.57 19 0.05 2 -0.57 20 0.1 21 -0.09 22 -0.15 23 -0.18 24 -0.05 25 -0.15 26 -0.01 27 0.18 28 0.81 29 0.81 3 -0.28 30 0.28 31 0.28 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.81 > 11.2 > 10 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 1 20 21 23 24 rings 5 3 19 22 25 26 rings 6 9 10 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0152BF8000000001 > 75.4093 > 50.748 > 10162869 55 18200020863308246933 10411042 1 18267304219551554510 10533779 47 18262249841755112539 11505856 67 16534561184522769244 117089 54 18049729521263329106 12342043 65 18114460072427710476 12616971 3 17917705811984117709 13150687 139 11675170225169845938 13533116 47 18409732867594173888 13673619 4 18040718018049314110 13782708 43 18186519886642223367 13914758 101 18411140200208549481 14216079 64 18114463366478189643 14347424 109 18412824698597178984 15131766 46 17912356825750586293 15183329 4 16773524360399670585 15348495 7 18115593784916942185 15419008 47 17749101188876087325 15419008 91 17241591966629391037 15475509 35 17386272213492521362 19301679 30 18128819638784335526 20505436 4 17702380853058938332 21130935 74 18410858806725902195 21150785 3 12035452735712448239 21315759 40 17846777412694458043 21344244 78 18060411384037065360 21781051 124 15864368947283416355 21792934 111 18260263049997914709 22033318 11 17986416419644800824 22956985 138 14854100172749933536 23559900 14 17603305968507241140 249057 25 17846510218578861881 255183 451 18270127799623618630 3178227 256 18407757041521271778 3383291 50 17240768411166415547 34797466 226 17022905674631456916 397830 11 17824549793101670081 4073 2 18115871982359053739 59755656 215 16950279586169949459 68570916 9 18201715219654408951 86090 222 17749395828107025074 9831232 110 17749114395557656427 9962374 69 18410846685795430182 > 585.79 25.13 3.75 1.3 40.01 1.42 -0.25 -9.89 -5.6 -12.98 0.38 1.38 0.01 0.9 > 1231.846 > 332 > 2 5 10 $$$$