10127622 -OEChem-04252422233D 42 44 0 0 0 0 0 0 0999 V2000 6.9161 -1.6412 -0.7893 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -2.9109 1.9241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 1.7941 0.7195 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -2.3222 -0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -1.8729 -0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 -4.6092 0.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 4.0124 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -0.7070 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 4.1785 0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -1.0619 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 2.7255 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 2.8559 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 0.4568 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 0.3581 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 1.4962 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 1.7019 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 4.8434 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 4.4301 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 -0.9395 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.9405 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -1.9270 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -0.1653 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -2.1357 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -0.3739 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 -1.3592 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0791 -2.2676 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -3.6188 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 1.4599 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 -1.5205 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 5.9180 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 5.5183 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 4.1087 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 3.9655 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 0.5885 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 -0.3522 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 -2.9042 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 0.2349 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 -2.0302 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -1.4944 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6317 -3.8942 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7699 -3.6203 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -4.5867 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 19 2 0 0 0 0 6 27 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 28 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 10127622 > 0.8 > 1 92 112 234 8 15 69 180 187 175 63 223 24 57 210 51 59 102 10 101 103 138 21 61 29 40 4 221 129 203 66 116 143 173 60 172 178 154 43 58 168 170 87 94 181 197 115 199 165 242 14 6 20 96 220 100 163 18 11 19 111 140 215 211 45 118 107 191 208 124 139 150 229 81 183 53 237 132 75 88 49 41 193 217 202 226 225 99 195 161 232 144 238 135 228 42 120 13 82 190 166 106 192 62 78 155 104 156 164 23 46 182 127 240 89 33 114 207 201 159 151 9 113 235 91 167 109 117 84 16 74 219 80 72 213 55 147 134 244 141 209 121 65 152 56 98 206 239 64 145 142 171 122 174 67 236 160 85 216 17 204 86 227 83 125 97 126 241 108 169 123 128 176 198 189 212 77 79 131 37 36 218 90 5 44 26 50 76 224 93 200 188 27 186 110 48 28 70 52 158 149 25 38 7 148 137 243 35 222 39 179 205 34 68 162 105 214 71 231 2 153 130 3 184 12 133 31 185 233 196 73 136 119 194 30 95 230 54 32 47 177 157 22 146 > 35 1 -0.11 10 -0.39 11 -0.15 12 0.23 13 0.1 14 0.09 15 -0.15 16 0.19 17 0.04 18 0.26 19 0.54 2 -0.18 20 0.1 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 0.28 27 0.28 28 0.15 29 0.4 3 -0.19 30 0.15 34 0.15 35 0.37 36 0.15 37 0.15 4 -0.32 42 0.4 5 -0.57 6 -0.68 7 0.05 8 -0.6 9 -0.57 > 7 > 11 1 1 hydrophobe 1 10 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 8 donor 3 7 9 17 cation 5 7 9 11 12 17 rings 6 11 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009A890600000001 > 78.6714 > 55.927 > 10411042 1 18339924912970109719 11056379 131 18267592316645272590 114674 6 17900533785785433771 12107183 9 18342471361385266299 12160290 23 17843386402637930873 12236239 1 17827083901194822744 12553582 1 18341036506146093974 12788726 201 18262515888470986211 13052359 8 18123185702047901629 13140716 1 18342735191718420305 13540713 4 18201422672062436360 13631057 29 18408323264108222014 13785724 45 18341339997741913439 138480 1 15385281631513922461 13955234 65 17764593514127771939 14790565 3 17549263632057741488 15042514 8 18340491041341390981 16087824 20 18267305327759137941 16990366 60 18190736642737459218 16992752 21 18339372928632425158 17492 89 18339364050988408134 1813 80 18200890576726548247 19427546 20 18336270024871486620 20101258 96 18411426106773903577 20511986 3 17825663353804977544 21049683 271 18118692259770084900 22033318 11 17910712979411634835 22849339 104 18053118223939866524 23559900 14 17481981230457358902 255183 451 18198907096737386807 283562 15 18334297535360828450 3091708 16 9279922690399793945 3421961 26 18196089078420675899 4409770 3 18264206907885644893 5309563 4 18339078293401607015 6058803 2 18043537106134510598 6700243 42 17843435966739850174 70251023 43 18410579525849596098 77188 2 18339926038351794077 7970288 3 18412545435424092134 9981440 41 17545322973645697257 > 518.65 11.66 6.78 1 10.51 2.6 0.21 -13.64 -2.78 -13.94 1.06 0.99 -0.49 -0.69 > 1099.516 > 296.3 > 2 5 10 $$$$