2912 -OEChem-04192409133D 47 49 0 1 0 0 0 0 0999 V2000 3.6955 1.7755 -1.1748 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 2.3436 1.5731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -1.7937 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -3.9388 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 2.2410 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -3.8402 -1.7317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -1.8775 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.7064 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1066 -2.0838 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4073 -2.2948 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.0780 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 0.2482 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -2.7232 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 1.3313 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -2.3208 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5348 -1.2058 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -3.1749 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 0.0109 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 -1.3796 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 1.0537 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 -0.3368 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 0.8799 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 2.7778 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.7881 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 3.2906 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 3.3298 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 3.8322 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.8517 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -0.2444 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -2.3354 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -3.3787 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -1.8110 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -2.0291 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -1.4246 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -3.1135 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -1.8823 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.0543 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -2.9303 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 0.1306 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 -2.3226 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -0.4721 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 1.6887 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 2.4094 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 3.2757 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 3.3497 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 4.2393 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 4.2784 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 17 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 2912 > 1.4 > 1 146 123 204 22 144 10 121 56 188 189 159 140 6 18 24 76 41 79 93 91 149 88 69 54 167 16 205 21 49 172 113 75 84 105 12 119 116 137 62 179 190 30 128 157 26 142 45 171 68 74 58 27 44 194 55 37 207 165 9 166 177 156 152 73 134 95 198 60 15 181 40 148 136 39 130 138 63 11 175 197 77 61 72 106 78 35 23 17 31 51 83 66 20 33 141 38 155 150 139 162 206 32 133 122 102 42 191 208 212 209 70 124 100 143 8 98 4 199 101 52 169 86 104 99 129 80 5 213 114 200 3 7 29 203 147 107 192 19 96 103 85 202 178 53 195 145 2 46 110 81 112 201 71 187 160 64 153 14 50 115 151 89 126 47 174 36 111 48 25 168 125 59 183 184 34 132 13 182 131 211 118 163 127 65 210 164 120 108 94 109 158 92 57 87 215 170 217 186 135 90 196 216 176 180 82 117 67 193 154 214 161 43 28 173 185 97 > 40 1 -0.14 10 0.09 11 0.09 12 -0.19 13 0.72 14 0.28 15 0.62 16 -0.14 17 0.36 18 -0.15 19 -0.15 2 -0.14 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.43 30 0.1 37 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.17 6 -0.56 7 -0.19 8 -0.06 9 -0.1 > 7.6 > 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 10 11 hydrophobe 6 16 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00000B6000000001 > 75.4512 > 30.447 > 10498660 4 18262520273690175379 1100329 8 18121786289870113361 11112241 14 17344325985820335329 11513181 2 18060144210815906751 12038231 1 18408603669057697272 12156800 1 14207907645177040017 12539773 59 17556596657264810499 12553582 1 18264207078887901084 13122387 1 17185873892167614980 13140716 1 18266178318695159241 13402501 40 18410008853513256736 14114211 80 18125187006219880976 14725015 67 18190735324107502755 19930381 70 18408603639245913169 20764821 26 18409164377180472060 22113638 7 18409444816959301149 23536364 44 17408539342289407982 23559900 14 18191019006755925708 238 59 17617345434723932661 238918 7 18199733891142863976 25265897 201 17414188941779625055 3027735 51 17331108907615293847 350125 39 18337114475887718848 35225 105 17904746796140393180 469060 322 18046369464702918809 > 557.38 8.03 6.23 1.43 0.56 0.92 -0.32 -0.03 1.86 0.86 -1.47 0.54 0.18 0.77 > 1175.388 > 312.8 > 2 5 10 $$$$