60548994 -OEChem-04182409343D 57 61 0 1 0 0 0 0 0999 V2000 1.5365 -4.1389 0.9452 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 2.6038 1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -1.9149 -2.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 3.8407 -0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 -1.2010 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -2.3592 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 0.5756 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 0.0802 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6040 1.5176 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4772 0.1418 -0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3590 1.1237 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 1.4170 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 1.7514 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -2.1180 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 2.3419 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 2.6664 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 2.9499 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -3.4313 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -3.4729 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 3.7901 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 3.7929 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -4.5375 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -2.5967 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -1.6646 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -1.8270 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -0.6023 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 0.1356 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -0.9269 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 0.2980 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 1.0982 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6051 0.6666 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 0.6626 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4748 -0.1421 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1747 -0.5571 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6379 1.8447 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 2.2612 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 0.0668 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9414 -1.4458 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 0.9336 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 1.5353 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 3.1438 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -4.2293 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 -3.6324 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 4.6614 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 3.8055 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 4.6752 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 2.9023 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -5.4994 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 -2.6150 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -0.4557 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 -1.0610 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 1.1207 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 2.0957 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 1.2096 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -0.3084 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 1.3963 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 0.5897 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 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 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60548994 > 1 > 1 148 182 220 102 154 270 15 4 50 174 57 67 213 251 7 296 212 287 184 70 202 73 48 83 125 177 51 246 291 41 54 289 222 166 81 273 34 13 241 153 133 301 216 40 149 283 233 302 139 144 249 215 272 256 190 162 122 65 143 106 304 227 226 219 89 75 36 176 156 11 259 292 242 39 53 165 76 257 105 207 262 236 254 263 129 231 261 255 169 221 208 195 123 214 290 247 271 66 211 196 298 47 24 189 100 175 191 99 164 186 245 232 146 250 132 170 126 235 277 72 168 60 90 264 31 116 225 217 284 266 88 178 152 181 252 179 92 3 14 128 30 12 80 265 63 115 91 79 147 17 16 172 33 197 71 78 103 238 117 119 297 203 96 107 278 248 285 286 35 188 183 260 243 163 86 280 295 137 121 38 224 94 5 124 230 303 44 23 258 120 19 194 130 74 234 97 275 46 200 228 29 223 142 37 140 127 6 199 28 193 268 206 159 84 210 240 101 25 108 55 43 187 27 56 136 26 52 173 95 111 276 282 281 20 161 32 269 279 59 239 171 93 114 253 45 58 131 204 180 62 157 198 18 293 10 42 135 141 274 104 218 69 185 138 77 64 113 109 158 167 98 267 61 118 150 209 2 145 237 288 192 134 155 112 22 87 201 110 151 85 300 299 8 229 49 160 9 68 205 21 294 82 244 > 44 1 -0.08 10 0.54 11 -0.14 12 -0.15 13 -0.15 14 0.57 15 0.08 16 -0.15 17 0.08 18 0.24 19 0.05 2 -0.36 20 0.28 21 0.28 22 -0.11 23 0.33 24 0.05 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.14 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.19 8 -0.2 9 -0.2 > 9.4 > 10 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 19 22 23 rings 6 11 12 13 15 16 17 rings 6 2 4 15 17 20 21 rings 6 24 25 26 27 28 29 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039BE78200000001 > 77.0987 > 50.789 > 10006869 2 18053379903839655191 10290309 65 18337107843952149774 10864689 126 18340770356218966816 1100329 8 18340210798709135857 11513181 2 17554895738846983150 12553582 1 18340758265368778189 12788726 201 18201445714192584392 13122387 1 17258209671137149442 13140716 1 18339360893943923241 1361 2 18408889516458607433 14114211 80 18271817799881321123 14117953 113 18267020557365300060 14394314 77 18410015429034671257 14647877 51 17908985753490968232 14765038 42 18270977794277104696 14790565 3 18340211786842186777 14840074 17 18261403225521077877 15160630 1 17834421259514217848 15297060 5 18342469157560523962 16067690 210 16343439369928650497 19319366 153 18335417924587532723 19930381 70 18192994807786530881 20642791 178 18115887333120782741 20764821 26 18266165300749329880 20905425 154 17476653438662145214 21585483 110 18337383847699928157 23558518 356 17980479284993971663 3178227 256 18338815472147579017 350125 39 18049726209004338666 392239 28 18198881709343475040 463206 1 18263931110481412884 469060 322 18188789274388820249 5047190 69 18268701883656600128 5171179 24 17769376355296163512 5486654 2 18409738361258421732 57527358 35 15720219579541638256 9961470 85 17835515295479502291 > 614.24 10.49 6.21 1.4 3.26 2.09 0.12 -2.16 0.65 0.61 -1.33 -0.08 -0.69 -0.93 > 1320.687 > 342.6 > 2 5 10 $$$$