70561274 -OEChem-04252412133D 44 46 0 1 0 0 0 0 0999 V2000 7.2705 -2.5023 -0.6379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 1.7468 -1.1583 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -2.0412 -0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 -2.4523 0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 -1.3573 2.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 0.2553 -1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 2.6297 1.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 3.2521 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 -0.3480 0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 0.7235 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 1.0406 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0410 0.6201 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -0.6953 -0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1889 0.4903 -0.5381 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8114 -0.9047 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 0.4222 -1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 1.2920 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 -1.5105 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 0.5839 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 0.8873 0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6620 0.0333 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 2.3693 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -1.2196 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 0.5025 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -2.0032 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -0.2810 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 -1.5337 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 1.5576 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -1.3290 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 0.7141 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 -0.0063 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 -0.2618 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 1.3676 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5291 0.6878 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 1.4378 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1128 2.2726 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0077 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.6205 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -2.9983 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -1.5973 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 1.4677 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 -2.9778 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 0.0958 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 3.5872 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 M END > 70561274 > 0.8 > 1 200 173 248 101 113 154 47 52 9 211 116 172 247 32 165 199 238 35 161 237 216 152 148 75 140 27 184 153 60 226 254 218 158 98 220 81 144 36 245 240 175 6 192 127 232 121 146 231 190 212 68 106 77 246 20 222 229 163 97 250 136 143 239 83 201 242 168 12 105 111 167 25 88 93 53 255 256 225 213 112 8 228 56 179 156 171 115 145 217 137 70 252 185 74 19 62 57 34 94 230 61 157 42 59 119 251 224 241 202 104 66 43 214 223 227 209 23 188 72 129 191 40 160 22 45 54 155 205 103 49 235 189 46 147 63 38 221 208 125 210 194 76 198 18 15 118 166 120 87 123 10 138 203 33 89 177 149 233 142 92 181 151 183 48 21 180 135 193 134 11 58 139 100 132 122 131 126 195 249 197 90 86 26 91 170 130 2 124 64 24 257 117 182 164 95 13 133 176 69 73 206 29 174 80 99 84 236 31 159 109 141 169 207 28 187 4 253 244 71 108 55 162 51 65 41 16 79 102 204 85 78 114 39 150 110 186 17 219 14 82 50 196 30 107 215 7 3 37 67 234 5 243 128 44 178 96 > 32 1 -0.18 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.45 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.57 37 0.37 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.59 > 6.8 > 14 1 10 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 4 5 18 anion 3 7 8 22 anion 4 9 11 14 15 rings 6 21 23 24 25 26 27 rings 7 2 9 11 12 13 14 15 rings > 27 > 1 > 3 > 0 > 0 > 0 > 1 > 4 > 0434ADFA00000001 > 69.8206 > 75.14 > 11405975 8 18412261753039010201 11524674 6 17704352165427395111 11545043 162 18333732429227887665 12166972 35 17704065192470246752 12236239 1 18113341911909412798 12516196 113 18343014455377388216 12616971 3 16917067789027196285 12633257 1 17846221085021405702 13533116 47 18340207508806222938 13631057 29 11531355267518538897 13673619 4 18261116262045492462 13782708 43 18412263960430732167 13911852 28 18128253377332345838 13955234 65 18127689538378833672 14251758 9 18333726910363639241 14341114 176 18342459270266116632 14420673 8 18336830779659022706 14840074 17 13623530156177976227 14950920 106 18058464238911701491 15183329 4 18188206507424776286 15788980 27 17632293484429917925 17349148 13 17418377999408383288 17844677 252 18411985792837295665 18927931 339 18334016086575538055 19489759 90 14692569910238191311 20832881 197 18411136909936449330 21065201 7 17967803951429365897 21150785 3 12179849433451677571 21682296 61 18413673504520527295 2215653 11 18335975407046748359 2303208 19 18335144219063482195 23522609 53 18122097327075716972 23559900 14 18335698377272005193 3004659 81 18187928331837582270 3411729 13 18059000818246492672 4073 2 17822016423188932538 4325135 7 9439392528250338841 437815 12 18271805671225492804 46194498 28 17749108933202976476 465052 167 18272937116067100510 5104073 3 18272373100671756745 59755656 215 18114175277457175399 7495541 125 18410857672527163612 8863177 126 18335707199356468634 > 516.19 18.2 2.73 1.28 4.15 0.57 0.12 -8.85 -1.58 1.69 0.68 -0.71 0.07 1.98 > 1079.393 > 295.3 > 2 5 10 $$$$