61092 -OEChem-09042108123D 33 32 0 1 0 0 0 0 0999 V2000 2.9508 -0.9434 -0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -1.9161 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.9926 -0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5329 1.4637 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.8993 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 0.5527 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 2.8746 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 0.0462 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -0.0118 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -0.8265 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 -0.2101 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -2.0880 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -1.8332 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 2.6338 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 0.9166 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 2.3166 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 0.2967 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 1.3907 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 -0.3178 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.1119 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 2.3399 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 3.2407 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 3.7486 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -0.4962 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 0.9005 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -0.5564 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 0.5672 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -0.0382 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 -0.8517 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 0.7459 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -2.5293 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -2.7097 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -2.4923 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 61092 > 0.8 > 1 188 37 59 202 44 94 151 193 173 96 86 201 159 132 62 4 179 212 43 214 191 116 12 165 219 182 171 143 61 2 194 73 142 204 135 56 110 141 119 147 190 174 157 47 109 32 125 169 106 7 9 78 60 17 140 113 71 137 42 58 108 198 3 184 131 74 124 207 150 195 31 46 98 27 102 196 167 164 51 210 77 104 172 155 138 139 92 133 211 208 205 203 146 134 33 187 22 161 89 112 97 115 152 63 28 23 8 177 114 53 39 221 10 181 55 148 6 95 88 149 85 91 35 160 217 5 101 136 93 48 70 215 19 118 175 49 14 82 26 20 213 105 192 189 50 103 166 76 197 65 72 66 117 206 145 99 183 54 144 176 218 67 29 220 80 107 216 15 52 178 123 180 186 156 158 111 81 90 21 120 128 57 121 129 83 100 16 200 75 30 64 126 170 185 18 38 24 162 153 34 87 45 199 79 69 163 127 154 36 168 13 122 209 130 68 41 11 84 25 40 > 11 1 -0.43 10 -0.28 11 0.14 12 -0.3 13 0.66 2 -0.57 31 0.15 32 0.15 33 0.06 8 0.14 9 0.28 > 8 > 4 1 2 acceptor 1 7 hydrophobe 3 3 4 5 hydrophobe 3 6 8 10 hydrophobe > 13 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000EEA400000001 > 14.4195 > 20.534 > 10610426 29 18041277665146582372 11137873 295 18334300877061142691 12363563 72 18339932527867783350 12553582 1 18268730349449370494 13897977 13 9799693697359963947 17834072 14 18340759377686147513 18186145 218 17894907469127408921 20281475 54 18336557083147517085 20645477 56 10811071750108056358 20645477 70 18339919437234557751 20671657 53 18409169913340633949 20871998 22 18410853269885264800 21250096 35 18410290272544544402 21354914 74 18408608067256942366 22169311 21 18265329698072348861 3086196 2 18199183975945745784 5902787 121 18412268298521514376 81539 233 18122061176583678980 > 255.8 8.43 2.78 1.01 3.52 0.52 0.07 -7.11 0.39 -2.54 -0.63 0.1 -0.01 0.15 > 471.828 > 161.4 > 2 5 10 $$$$