85520 -OEChem-09042104333D 27 26 0 0 0 0 0 0 0999 V2000 4.6102 0.8948 -0.0105 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5138 0.3418 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -1.6000 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 0.5185 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.4298 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 0.5767 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 -0.1577 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.2490 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -0.3797 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 0.8129 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -0.3285 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 1.1828 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.1673 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -1.0628 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -1.0650 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 1.1946 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 1.2221 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -0.8778 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 -0.8947 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 -0.7782 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -0.8373 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2996 0.2657 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3311 1.4215 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 1.4847 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 -0.9648 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -0.9454 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9041 0.1874 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 85520 > 0.8 > 1 28 29 213 182 101 173 47 198 64 214 66 123 58 210 131 2 192 13 82 206 185 51 167 156 209 128 191 120 44 11 19 174 27 97 72 77 114 212 8 118 183 133 171 161 172 127 17 194 121 190 117 32 200 204 4 116 197 215 146 57 35 103 7 207 159 36 63 124 112 189 92 90 76 106 179 157 91 203 119 134 74 21 104 49 144 80 61 31 193 122 41 33 86 201 25 208 184 211 79 46 67 111 83 110 3 139 151 93 216 65 160 71 163 14 165 78 158 148 75 73 84 37 202 56 141 105 40 199 154 87 205 85 94 89 39 187 34 53 170 60 175 147 140 186 24 113 149 10 81 42 217 30 150 142 23 62 69 20 164 48 137 125 152 26 38 59 130 195 6 115 96 138 52 177 180 178 22 68 143 162 18 99 136 45 5 155 100 15 12 55 9 43 176 88 107 169 54 102 16 181 70 188 135 108 153 196 145 168 50 129 95 109 132 126 98 166 > 8 1 -0.46 11 0.23 2 -0.43 3 -0.57 5 0.28 6 0.06 8 0.23 9 0.66 > 7 > 3 1 10 hydrophobe 1 11 hydrophobe 1 3 acceptor > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00014E1000000001 > 7.3855 > 15.223 > 11062470 55 18131351916387736764 114248 4 10231756691140745012 12815109 37 15195566797062647368 14123238 8 11241968179268734504 15242439 84 18202847669143472520 15501527 16 18409731759635270177 17834072 33 18059291062633155156 17834072 8 18343308059346926926 17834076 25 18131350808317848864 187816 3 17132115740965590483 200 152 9871751282364611805 20279233 1 17703518756860977854 20645477 56 18407759244074629541 20645477 70 17203337646195252646 20719005 15 18410573989868483044 20724930 69 18409167709958951739 20767249 13 16271929311723228372 20767249 213 18334295379091722557 22485316 2 18342455967694689798 23218964 4 18409728443962423340 23402539 116 18201995534573159597 23402655 69 17988922232930860453 366044 4 18411418410672745147 42788 4 18410855464428566245 > 218.49 13.23 1.04 0.61 4.91 0.14 0 -2.29 -0.01 -0.21 0 0.06 -0.02 -0.01 > 383.199 > 144.8 > 2 5 10 $$$$