56074635 -OEChem-04162414093D 41 42 0 0 0 0 0 0 0999 V2000 5.2760 -1.9572 -0.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 -1.5273 0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 2.6181 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 2.6732 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9545 1.6444 -2.0875 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1276 -0.3863 -2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 0.3458 0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 0.4563 -1.6901 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0012 0.6818 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 0.1465 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -0.2180 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -0.3143 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 0.5866 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 0.0509 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -0.2588 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.6070 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 0.0020 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -1.3871 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -2.1917 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 -0.4498 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4836 -0.7596 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8898 -0.8550 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 2.0409 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -3.3829 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 4.0485 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.6152 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 0.9530 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 1.3617 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 -0.1934 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -2.3010 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 0.6043 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 -3.2761 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 -0.5306 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 -1.0759 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8744 -1.2451 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 -3.6639 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -3.8093 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -3.7975 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 4.4654 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 4.4150 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 4.3570 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 56074635 > 0.8 > 1 8 125 156 54 42 163 193 184 185 96 95 169 41 39 198 212 162 119 202 205 209 64 189 116 94 108 133 148 150 81 195 75 204 58 93 105 182 22 151 120 61 36 118 62 53 153 30 106 180 45 100 23 186 152 155 154 192 175 143 213 200 131 157 129 115 170 171 52 47 60 44 128 206 135 168 211 132 4 21 91 167 26 134 191 112 113 166 65 117 173 137 207 107 88 172 159 124 87 144 51 145 147 49 72 18 74 140 86 139 66 37 161 194 5 25 77 83 102 98 28 76 141 114 188 177 70 178 63 149 123 201 40 104 14 2 31 92 10 196 84 158 24 33 82 181 19 122 97 7 16 6 78 164 85 197 179 48 29 176 80 55 174 142 17 127 210 38 165 160 34 199 138 203 183 57 109 20 73 111 46 187 136 13 208 27 12 35 126 79 59 101 56 32 71 90 89 190 43 68 103 15 50 11 67 110 130 9 121 69 146 99 3 > 33 1 -0.36 10 -0.14 11 0.12 12 0.57 13 0.09 14 0.13 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.63 24 0.28 25 0.28 28 0.37 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.2 > 8 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 10 14 15 20 21 22 rings 6 11 13 16 17 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0357A18B00000001 > 91.4847 > 45.755 > 10366900 7 17240489087171851715 10411042 1 18195534697544402994 10670039 82 15936692558241628150 12166972 35 18114192882670663558 12236239 1 17775568628531922235 12403259 415 18040151820900273381 12616971 3 17917997170044533931 12730499 353 18265060300243085336 13009979 54 17702674237594449096 13533116 47 18341899618499347785 13631057 29 11027242401723461073 13782708 43 17894355449233422915 13955234 65 18341613763278377312 15131766 46 17984976249040216873 15183329 4 14851892379556751562 15961568 22 16733835331599508156 17349148 13 18060140894980393082 17844677 252 18412550890432464657 1813 80 17987247638183070902 18222031 100 18341048502659346426 20645477 70 18409451397149723266 21033648 29 17748821938776382853 21709351 56 18341897325245098971 21792961 116 18041856013244146390 221357 26 18260827060074482727 22182313 1 17894900854345276749 22393880 68 17968088690760342267 23402539 116 18127130775738554378 23557571 272 17167867465491759843 23559900 14 17603874407191625883 23598288 3 17703512087046188865 3004659 81 17346609572839185236 341906 21 15647043867966455197 46194498 28 17821737147662654638 5281201 14 18334857203557964636 7471813 234 17988924436212296928 7495541 125 18260552212306545946 > 469.31 13.3 3.24 1.42 6.05 2.1 0.54 -5.06 0.08 -8.22 -0.07 2.35 0.15 1.3 > 1001.116 > 260.1 > 2 5 10 $$$$