45269894 -OEChem-05052411073D 40 41 0 1 0 0 0 0 0999 V2000 0.7011 1.5485 -1.5107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -0.9235 2.1531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 2.2656 -0.0626 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 -0.7220 0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 2.3764 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 3.4383 -0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 -0.5018 0.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 1.0823 0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -1.0945 1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6950 -1.7480 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -1.4365 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -2.1229 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -0.2690 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -2.6738 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -2.0508 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 -3.2881 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -2.9766 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 0.3895 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 1.3783 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 0.2842 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 1.4580 -1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 2.2620 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 1.1678 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 2.1565 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.3949 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -2.6842 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -1.6241 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 -2.8444 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -2.9307 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 -1.8285 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -0.6944 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 1.3390 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -4.0087 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -3.4559 -2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5018 0.5766 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 1.1951 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 2.1659 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 3.0382 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 1.0996 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 2.8445 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 45269894 > 0.8 > 1 45 173 33 127 286 283 193 168 195 257 266 154 128 216 100 94 34 256 264 288 324 158 125 209 72 211 316 153 69 123 273 317 46 274 321 83 291 95 232 111 185 14 302 118 164 87 147 290 247 249 156 182 315 219 73 63 47 267 235 312 121 213 120 234 307 298 133 116 21 175 278 323 138 51 107 200 166 140 55 210 268 67 27 214 79 305 76 179 53 143 272 124 70 181 226 199 176 243 41 130 97 304 281 68 248 77 254 62 241 24 289 202 313 112 150 271 50 10 61 239 126 301 113 40 221 308 165 303 217 54 80 35 141 13 31 108 201 160 102 136 38 91 287 9 20 103 203 204 282 252 149 244 90 184 170 162 220 82 17 279 105 119 131 98 115 74 276 88 19 36 296 310 4 251 263 224 96 205 292 197 52 134 174 65 81 64 114 188 3 122 5 15 194 190 157 177 48 171 99 297 178 144 32 242 212 240 318 12 92 238 306 320 169 161 44 139 145 233 207 300 151 60 261 28 129 89 18 155 223 275 319 196 255 294 132 172 85 191 26 29 230 43 293 262 277 11 71 167 299 86 309 30 104 159 66 260 59 42 16 322 314 56 186 84 284 208 183 295 180 245 215 49 148 75 236 269 137 37 265 229 152 25 101 246 206 192 22 231 225 270 23 228 7 253 117 58 222 258 198 6 39 78 110 325 142 187 57 237 93 146 2 250 227 163 280 106 259 8 135 189 109 218 285 326 311 > 32 1 -0.18 10 -0.14 11 0.1 13 0.75 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.18 2 -0.18 20 0.18 21 0.11 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 1.33 30 0.15 31 0.4 32 0.42 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.65 6 -0.65 7 -0.6 8 -0.79 9 0.2 > 6 > 9 1 12 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 6 10 11 14 15 16 17 rings 6 18 19 20 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B2C38600000001 > 69.0867 > 45.688 > 10165383 225 17413349997254090522 10764073 3 17248064537682956774 10871710 139 17834402597822307052 11045515 52 17545026565115067023 11221954 11 18263654986975410953 11370993 70 18337668611941228673 11552529 35 17243862573798910234 12035758 1 18123743150601962538 12160290 23 17487333995915360374 12633257 1 17969216742176956864 12788726 201 18123171670247645558 133893 2 17628943156299071474 13583140 156 17749382697985065066 14251764 3 17774993609382951512 14251764 38 18336541604127625757 14294032 229 18130796706777993635 14957384 54 18340204197940513984 15163728 17 18201168667179215521 16752209 62 17629476668952912382 17492 54 18194943344692438719 17974551 9 17821446854933592680 20715895 44 18045492011738835913 21033648 29 18059851792431798736 21524375 3 18410003321711112001 21756936 100 17827650467642718988 22149856 69 18056782970428552369 22907989 373 18055061327168604439 23598288 3 18264490765999323434 238 59 18058178219426860279 469060 322 17839470225762435727 474 4 18267302028479929969 6287921 2 18055916485660001765 6438718 38 18336825398349642732 7097593 13 17821442465635102362 81228 2 17053872509105958134 9862522 239 18411701031925422748 9981440 41 18342455928596756011 > 473.93 8.11 4.11 1.97 2.92 0.18 -0.22 -7.15 -2.33 -2.7 1.85 -0.06 1.39 -0.34 > 968.794 > 275.5 > 2 5 10 $$$$