11958619 -OEChem-05082411303D 45 47 0 0 0 0 0 0 0999 V2000 -6.6806 -3.9594 -0.1989 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 1.9581 -0.4259 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 3.5807 0.1443 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 -1.5486 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 0.5759 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.4388 0.5259 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0675 1.0958 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 1.5021 -0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4561 -1.0857 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3908 -0.0190 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8551 -0.6198 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -0.4485 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8965 -1.6976 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 1.2083 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 0.5438 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -0.0562 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 1.8418 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -1.0253 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 1.9075 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 3.2061 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 0.1932 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 -0.0298 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -0.8547 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7160 -1.3164 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 -2.1413 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0158 -2.3722 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1959 -1.9967 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 -1.3563 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 0.2459 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6383 0.8871 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1244 0.2838 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8621 -0.3583 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6716 -2.6048 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8885 -1.3454 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9354 -1.9595 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 1.4419 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 -0.5626 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -1.8689 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -1.4285 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 3.9898 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 2.2242 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7314 0.7847 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 -0.7135 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6823 -1.4815 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -2.9529 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 M END > 11958619 > 0.8 > 1 239 266 117 293 261 95 184 115 161 177 133 228 209 132 296 202 275 269 147 217 124 251 156 176 158 283 91 284 118 208 246 125 244 65 174 149 233 163 238 195 141 289 210 204 144 194 121 31 240 190 227 241 43 257 74 54 59 250 145 298 278 27 101 282 268 136 226 219 196 139 89 164 112 191 151 18 254 106 80 252 270 61 131 224 79 29 193 172 47 267 245 146 51 286 276 129 84 235 140 104 258 86 229 187 152 292 215 94 264 234 280 160 277 85 295 175 206 38 198 42 211 287 185 3 90 232 130 33 197 186 150 181 92 39 199 262 291 81 207 97 22 243 288 122 216 297 231 57 75 113 162 253 20 256 109 165 52 34 201 138 271 56 128 203 200 182 170 16 11 223 189 179 53 110 153 222 134 62 171 49 93 82 64 247 263 123 114 274 137 17 220 41 116 188 44 205 13 212 26 12 58 19 279 68 14 142 37 107 180 236 237 108 213 135 77 157 55 218 143 30 66 255 50 21 127 23 40 78 126 100 166 249 173 168 6 248 9 111 119 154 169 294 178 46 285 25 290 67 259 242 159 48 70 36 214 281 8 192 167 45 10 83 73 120 148 183 69 76 15 273 102 71 4 105 88 60 35 87 230 24 99 32 72 155 260 96 2 272 103 221 225 98 63 5 265 7 28 > 30 1 -0.18 10 0.06 12 0.57 14 0.04 15 0.44 16 0.05 17 0.23 18 0.18 19 0.46 2 -0.08 20 -0.11 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 3 -0.08 36 0.37 4 -0.57 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.49 6 -0.57 7 -0.57 8 -0.58 > 8 > 8 1 13 hydrophobe 1 4 acceptor 1 5 donor 1 8 donor 3 7 8 19 cation 5 2 6 14 15 16 rings 5 3 7 17 19 20 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00B6795B00000001 > 46.2527 > 40.596 > 10 15 10952053359708536583 10411042 1 18339361985018857081 11135609 99 18341049713264786470 11475781 23 11169906157283198202 11497681 19 18335421296605917164 11963148 33 18411130334089493694 12082328 90 18271242721493617804 12124843 1 17896871252956786311 12645989 146 18268430320852946327 1361 4 18339642222992797718 13631057 29 18411135818582473137 13690498 29 18114173169271525679 13782708 43 17917710188803757238 14068700 675 18407761447340748156 14178184 131 17988638657309786031 14671636 106 18412545440451210454 14931854 50 17896023486642077267 15021287 119 14261344752327105082 15183329 4 18113616789763960058 15461852 350 18411145706546351742 16087824 20 18337389320132321973 18681886 176 18335977636209011296 19427546 20 18262516984004449845 20028762 73 18411698807270078438 20775438 99 17187824954741632731 21054139 6 18187083940670927466 21150785 3 17894632539775731476 21267235 1 18408606985336679481 21307412 95 18336814399940705103 21315763 28 18410294680315087820 21344244 246 18116437136021698692 21362267 313 9223231825183212110 23523787 8 15502923251679874123 23523788 1 17345772870524120207 23559900 14 18194671787185902753 2835820 83 18267867358278672607 3004659 81 18041552633406159737 335352 9 18409159997310985933 354706 132 16950276318116886535 395649 100 18408323263443200588 4339292 15 18059845164869687510 437795 160 18410845552857299186 44802255 64 13623534562566255905 484989 97 18337112370889741194 54039377 194 18410577322578956535 54583773 228 18335989774751960636 58083652 198 14907602485687342522 636775 72 8646477514714980198 636775 8 18413114957309543830 7970288 3 18339920536989415167 9896288 288 17987521411888183393 9980921 7 11311784947878873995 > 518.84 24.94 3.74 0.79 49.15 0.52 0.03 -25.29 -5.7 -7.28 0.02 -0.18 -0.11 -0.22 > 1065.089 > 302.3 > 2 5 10 $$$$