55422011 -OEChem-04242401503D 52 54 0 1 0 0 0 0 0999 V2000 -2.3608 2.5285 1.6823 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 0.2151 2.4054 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -2.7223 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -0.6714 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 1.6312 1.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 -1.6000 -1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 -1.6850 2.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -2.4425 -0.8821 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 0.9200 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -1.6566 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.7860 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -3.2955 -0.0891 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8648 -2.3455 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -1.1327 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 0.3701 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 -0.3232 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 0.8328 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -4.6298 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 1.1793 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -1.9247 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 2.7861 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 1.8237 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 -1.4058 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 1.1955 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 3.7691 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 1.8484 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 3.7710 -1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 2.8240 -2.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 -1.8682 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 2.7944 2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -1.0375 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -2.3645 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -3.4934 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -3.1111 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -2.0430 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 0.6489 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -4.4962 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -5.2983 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -5.1196 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 2.0612 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 -2.1190 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 -1.3192 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 4.5109 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 1.1128 -2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 4.5228 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 2.8406 -3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 -1.9908 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 -1.7929 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -2.7498 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 3.4913 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 2.5344 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8658 3.3106 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 13 2 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 22 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 55422011 > 1.4 > 2 207 176 208 15 76 6 215 152 21 51 157 141 44 94 34 111 195 83 52 42 191 201 63 80 144 115 92 82 43 139 20 154 71 199 49 148 61 163 1 185 70 7 161 168 19 135 68 26 107 28 198 17 56 78 22 103 120 60 114 158 125 4 12 204 85 23 65 159 200 182 59 140 84 31 77 108 193 18 160 109 127 47 178 126 14 164 36 177 117 169 91 142 67 98 35 130 123 210 5 32 96 174 138 10 99 33 104 95 124 41 202 66 128 73 147 40 113 110 29 112 212 217 181 189 90 79 209 194 102 74 165 162 100 131 37 45 203 184 206 146 9 46 30 87 64 89 137 197 218 175 3 58 186 183 88 190 55 134 179 211 187 171 180 145 38 81 192 216 48 16 93 150 205 101 153 54 167 166 155 62 149 69 214 118 116 57 188 143 8 39 53 72 213 172 97 196 133 151 25 156 11 86 122 75 132 129 13 173 105 27 136 50 24 170 106 121 119 > 37 1 -0.08 10 0.44 11 -0.14 12 0.34 13 0.57 14 -0.15 15 -0.15 16 0.08 17 0.08 19 -0.15 2 -0.29 20 0.66 21 0.04 22 0.23 23 0.29 24 0.43 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.43 30 0.28 34 0.37 35 0.15 36 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.73 9 -0.57 > 11 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 5 1 9 21 22 24 rings 6 11 14 15 16 17 19 rings 6 21 22 25 26 27 28 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034DAC3B00000002 > 74.2918 > 45.749 > 10838868 49 16588567744248983741 11595378 159 18040988570876705432 12128747 34 17970636186330581906 12156800 1 11479344278709761581 12422481 6 18338528529013102449 12522641 24 16172848668287020541 13402501 40 18340774723688724705 13583140 156 18261944151346201842 14117953 113 18263090942153658293 14202776 33 17532395092515078854 14279260 333 16770440037178983806 14932701 244 14403462192068217554 15145343 53 17323756047784716124 15274700 34 18118151219705851201 17974551 9 16809550730224256763 21033648 29 18194663896803732140 21795232 40 15179185491391404945 238918 7 18197790911656092911 25019877 29 17417828270151069583 3187 122 18260554458732307433 35225 105 18043226012451137275 392239 28 18060149717080070001 445580 44 18115572889489616377 469060 322 17975965776676985320 474144 1 17615424979058199597 4742675 86 17987781025285723740 484985 159 15719658888456133075 9981440 41 17902209145084589213 > 585.78 10.16 5.45 2.41 15.63 1.19 0.13 0.82 -5.52 -3.83 1.81 -1.82 -1.49 2.77 > 1215.486 > 336.1 > 2 5 10 $$$$