9977044 -OEChem-04242404453D 45 46 0 0 0 0 0 0 0999 V2000 -4.0554 -2.7822 -0.6209 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 0.7247 -2.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 -0.5073 1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -1.3548 1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 1.5655 0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 2.6289 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 2.5164 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 1.3069 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 1.4353 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 0.4537 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 0.4240 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 0.9973 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -0.2215 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -0.8992 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 -0.7947 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 0.9026 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -1.1175 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -1.8030 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -0.0012 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -1.3539 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -0.2485 -3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 -0.1034 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -1.7681 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 3.3774 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 3.0145 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 2.1988 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 3.5082 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 2.4064 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 1.1278 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 1.8754 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 1.6917 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -1.5281 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 1.9533 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -2.8582 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 0.3482 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -2.0575 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -0.4094 -3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 0.1558 -3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -1.1810 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 0.9879 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1049 -0.4668 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 -0.5244 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -2.8573 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -1.4666 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -1.3243 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 9977044 > 0.8 > 3 28 58 114 120 60 141 33 193 157 88 118 68 126 184 217 140 110 55 194 124 185 42 97 205 31 218 150 2 18 95 171 187 158 133 35 116 201 119 164 47 23 176 8 131 45 122 210 21 178 30 106 40 79 153 173 112 64 207 102 152 192 148 191 36 76 12 56 10 100 117 175 161 59 199 1 154 27 115 53 49 179 166 180 130 75 144 204 134 9 25 196 170 82 111 195 183 43 127 108 212 151 208 190 160 71 203 63 6 81 67 89 86 198 83 188 7 77 44 72 129 189 62 96 139 142 123 37 41 125 29 98 149 69 214 146 51 216 128 73 46 54 74 17 159 15 104 87 155 137 162 13 93 84 202 92 138 186 66 163 169 168 109 39 26 156 38 90 80 136 57 174 99 206 113 132 48 181 24 85 165 209 65 145 177 215 107 52 94 32 11 103 147 105 5 182 50 78 211 197 172 200 70 101 91 34 213 4 20 121 167 143 61 22 16 135 19 14 > 30 1 -0.11 10 -0.14 11 0.08 12 -0.15 13 0.08 14 0.08 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.28 3 -0.36 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.9 6 0.14 7 0.27 8 -0.14 9 0.41 > 8 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 10 14 16 18 19 20 rings 6 8 11 12 13 15 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00983CD400000003 > 85.9481 > 40.596 > 10498660 4 15719386218367892558 10928967 22 18411407432320183378 11552529 35 17774434022647788599 11725454 13 13470415435532723185 12553582 1 18411125939994058161 12596599 1 18129366232763938779 12596602 18 17632017571229945971 12633257 1 18131357410015054667 128620 24 16081085974388179922 12892183 10 17629476656046339961 13103583 49 18131364019974855459 13224815 77 17386000637856147498 13533116 47 17981884456886615883 13726171 33 17773905072104245688 14251764 30 18409738369205278394 14341114 328 18411423920746170018 14840074 17 17967818262555938439 15209289 33 18407762538304002746 15238133 3 13973967610500238952 15295992 7 14620504644903304763 15537594 2 18408889550544253339 16110190 28 17632291303019048104 1813 80 17385441055273273941 20291156 8 18341607118600245872 20715895 44 8790070443162281183 22950370 63 18341899614325530594 235170 7 16371000793647931730 351380 180 12463572863537008289 3737641 26 18336270041819818762 465052 167 18200885057983475969 57724786 102 12319177390523043218 7097593 13 17772743020966490201 8509985 295 14764631901990171850 > 456.68 10.84 2.59 1.89 1.45 0.22 -1.2 -4.85 2.5 -0.76 0.25 -0.41 -0.41 -0.55 > 940.206 > 269.5 > 2 5 10 $$$$