67986288 -OEChem-04242403353D 61 63 0 1 0 0 0 0 0999 V2000 -8.0541 -1.5414 -1.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 0.7118 -1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.1243 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 1.7163 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -0.1608 0.6851 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 -0.3882 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -0.0202 -0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -0.6123 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2333 -2.1478 0.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2210 0.0985 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -2.5845 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -1.8344 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 -0.2266 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.9138 0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8117 -0.2061 2.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 0.5043 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -2.8737 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 0.9854 1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 0.5016 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 0.2869 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 0.7197 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -0.1711 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0710 1.7376 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 1.4197 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -0.6703 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 1.5544 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9667 -0.3602 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5552 1.8646 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4363 0.9073 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -0.3452 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -2.4783 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 1.1824 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 -0.0828 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 -2.3961 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -3.6629 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 -2.1365 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 -2.0840 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 0.6474 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.1245 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 1.9191 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -0.1380 3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.1367 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -2.5773 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -2.6573 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 -3.9585 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 1.0398 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.9036 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -0.9762 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7849 0.4055 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2497 -0.7111 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 -0.9339 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 2.1980 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 1.2583 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 2.5701 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 1.8469 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 2.2520 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 0.7138 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 -1.6588 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 2.3382 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 2.8509 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4862 1.1630 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 67986288 > 1 > 1 232 50 130 305 256 51 140 67 118 191 125 268 306 288 55 69 135 99 106 84 221 223 295 52 141 163 90 254 181 233 3 287 255 300 204 159 12 114 218 23 214 111 54 142 216 276 286 244 68 164 200 96 188 116 120 122 284 61 217 155 241 262 269 137 92 74 185 44 24 263 189 272 270 260 291 128 13 205 192 147 243 58 252 195 121 28 201 292 277 222 11 245 85 280 56 20 282 259 115 136 97 110 66 170 93 146 309 65 78 294 176 49 273 210 152 77 240 124 302 160 113 235 242 151 95 79 134 199 47 271 296 63 178 102 250 149 175 281 248 212 215 75 46 230 213 34 298 83 57 98 290 225 119 127 220 224 238 48 91 183 182 304 145 72 297 132 37 236 283 27 36 82 101 177 197 70 117 165 14 71 156 29 166 64 172 308 131 246 144 198 207 81 266 211 21 173 33 258 249 261 231 247 35 139 251 133 239 186 234 228 289 123 203 279 219 301 53 193 22 194 187 25 89 40 299 80 107 6 267 275 171 108 45 129 62 41 162 264 19 86 237 209 105 73 32 307 112 59 60 196 168 10 274 154 150 184 39 179 227 167 257 253 109 190 265 202 157 143 16 138 169 4 43 17 158 174 208 88 126 293 18 303 26 9 30 285 104 103 87 42 38 180 8 161 229 226 153 148 31 100 206 2 278 15 94 5 76 7 > 26 1 -0.18 10 0.3 12 0.3 13 0.3 14 0.43 16 0.57 19 0.78 2 -0.57 20 0.1 21 0.28 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.43 4 -0.57 48 0.4 5 -0.66 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.87 8 0.3 > 8.2 > 8 1 2 acceptor 1 4 acceptor 1 7 cation 1 7 donor 4 21 22 23 24 hydrophobe 6 20 25 26 27 28 29 rings 6 5 13 14 15 16 18 rings 6 6 8 9 10 11 12 rings > 29 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 040D637000000001 > 82.1869 > 40.596 > 10 15 13839986616248849024 10076449 9 13614525173278846850 10595046 47 18339638945926631649 10670039 82 16128380333090692353 10906281 52 17822307750910556909 11297750 10 13986600874660500354 11443803 9 18338223947698038458 12236239 1 17775005657003353192 12373685 5 17458332070129317195 12788726 201 16988281976495877083 13540713 5 17557717858229700658 1361 2 18334856112741668903 13617811 41 16343702114948692408 13673619 4 13039188095662237954 13685833 64 11527947846628765436 13782708 43 12823294567958500348 14251764 30 12751235882961761291 1454969 45 18408318895841295071 14767858 380 18202561782792354155 14856354 85 17775283877238982685 14931854 50 17918276432759691747 15064986 266 18410300173578214203 15131766 46 14708924162707900158 15183329 4 18413105044282437825 15301273 46 13117997774080265312 15352257 5 13470687044389449357 15461852 350 15647058196399588435 1577012 14 18411133602906745473 15961568 22 17895195471822011668 16994733 274 18114176398544360161 17980427 23 15792024427486377538 18335252 114 18186241736792983732 18365409 1 18267021837609374911 18681886 176 18272080634821000665 19301679 30 8502114949861255528 19315958 150 14562529570915769464 20105231 36 17060337449099652671 2026 5 14548195186311474108 20554085 129 16443055119136815104 21033648 29 18040996306682971912 21049683 271 18342735256739256161 21150785 3 18408602574278562093 21267235 1 15985105223427495713 21344244 181 16271931532126843598 21344244 246 17774452569007682846 21424621 283 17095804300971381097 21521239 73 17704080564833360830 21781051 124 16917348151523189878 22224240 67 18187642518321144102 23559900 14 18201139020127831865 23569917 315 18130790006540393870 23576562 1 18118132591862943340 246663 6 15123791799193642325 24771293 8 17385444298010701013 3103668 31 18053662765712235495 335352 9 18411144624504951350 4073 2 18260551096290419027 4325135 7 18410290311504913215 45377200 153 16127799903343401599 484989 97 18058168512732751475 504579 68 17917714569712759617 5265222 85 18060132193724499375 5486654 2 18131347514494989167 6058803 2 17698172750569093291 6081469 158 15140955128996597102 6669772 16 17458340806456819979 6691757 9 15357705205869833049 > 566.13 23 2.19 1.66 2.66 1.27 0.62 -6.78 -13.06 -0.57 -0.27 0.24 -0.16 -1.72 > 1171.583 > 323.5 > 2 5 10 $$$$