76382336 -OEChem-03282407193D 53 56 0 1 0 0 0 0 0999 V2000 4.1599 1.1337 -1.6227 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -1.5855 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 -2.6748 -0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 0.4029 0.2011 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4847 0.0501 -1.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -1.7567 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 0.5776 0.0988 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3835 2.0823 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 1.5358 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 2.7050 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 -0.2349 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3686 -0.8699 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8367 -1.1669 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2732 -2.4808 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.6524 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -0.2293 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -1.1400 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 1.0851 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -0.7446 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 0.5717 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 1.4804 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -0.4787 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 0.8070 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -1.6898 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 -0.6803 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 1.8813 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 0.3952 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3481 1.6765 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 0.3313 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 2.3317 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 2.4769 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2099 1.4021 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5146 1.7191 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 3.4297 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2015 3.2301 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 -0.0018 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 -1.3098 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7841 -1.6902 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 -0.8898 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4828 -0.3722 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0008 -1.2158 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 0.7737 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6826 -3.3172 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1573 -2.4522 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3265 -2.6770 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -2.1708 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 1.8379 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 2.5074 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -2.7056 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -1.6744 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 2.8925 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 0.2315 3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 2.5167 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 76382336 > 0.8 > 3 26 90 63 302 246 118 248 12 31 229 180 102 59 266 224 88 254 263 192 173 242 135 208 24 42 196 231 60 136 129 187 308 277 99 212 19 251 160 55 98 225 13 10 249 236 33 269 133 185 262 227 17 241 200 259 191 211 203 96 293 291 14 62 155 39 119 171 94 215 84 35 244 125 51 223 5 243 36 161 303 199 182 79 123 193 159 57 179 201 233 253 53 276 194 313 78 66 284 56 148 268 170 261 245 7 86 272 177 310 28 186 91 11 25 163 312 219 230 150 40 283 156 258 235 176 164 282 16 29 75 85 114 48 205 137 32 37 209 103 127 41 299 174 146 166 54 61 178 104 52 22 77 188 257 6 239 112 44 21 8 260 97 89 157 297 120 252 162 222 153 202 2 72 206 71 131 109 240 121 220 264 100 237 169 149 309 158 167 256 207 216 301 270 47 238 165 273 124 140 274 247 15 23 43 147 69 106 275 27 138 189 95 151 141 105 132 286 122 214 116 289 20 142 46 130 154 117 234 18 113 144 197 295 1 67 70 228 111 126 38 204 92 213 45 76 143 81 307 255 87 226 195 311 58 288 221 115 83 218 9 217 152 128 107 74 4 80 172 271 267 73 279 175 64 134 287 68 34 101 108 30 183 65 281 168 110 298 300 93 265 292 296 49 294 184 190 210 304 82 145 278 290 181 285 280 198 306 232 139 250 305 50 > 33 1 -0.2 11 0.3 12 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.1 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 -0.81 42 0.37 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.27 9 0.27 > 7.4 > 10 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 7 1 6 19 20 22 23 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 048D808000000003 > 80.8434 > 50.76 > 10 15 18342457071084566513 10533779 47 17917714557503688490 10693767 8 8430327844305772384 11408170 132 10375602473219759939 11456790 92 18200863008016985762 12596602 18 18341051831015829779 13073987 5 18412829066842383669 13533116 47 18270681966147444574 13692114 37 17676488392789767755 13782708 43 15936410044003702413 14251764 18 18041283239544556157 14347332 77 7925643214946297454 14461889 52 18411140263873904011 14528608 73 10807929362581033548 14849402 71 18337677536894118325 15064981 113 13046204127579961731 15183329 4 17095528396102698659 15276724 80 13038644920413532683 15352257 5 13407084686384964713 15475509 35 15574702592024929064 1577012 14 18114476603973467925 15840311 113 18129943369242304269 1768 4 17060336378924483977 190975 80 18040713696811053952 1979834 28 18411699877302095302 2026 5 15141225603734064161 20281389 69 18060419097339340185 20511986 3 18201425948552231645 20567600 234 18343018917357967480 20567600 247 13045937980782296072 21033648 29 17702651289789947106 21130935 74 18410859819958499435 21136928 126 14885401855723544048 21315759 40 17603589668603954485 21424621 283 14979693074228884215 21521239 73 7925905989514452180 21792934 111 18335415708621512197 22149856 69 18270135543196309129 2303208 19 14345793850799860828 23081809 10 16660937612214970685 23569943 247 17680987388196444034 29717793 49 11025795401207273134 3383291 50 17968100854509204291 34797466 226 16917075472739422444 3663271 9 18411984641917552571 3680242 22 17676199144485824002 397830 11 18342457041188515951 4093350 32 17632859703439118382 4197921 191 18041008383524126293 465052 167 13623530122208127610 504579 68 9079123262733073783 5104073 3 18410853231166891843 5109719 28 17845941834832609673 59682541 52 8214149572927748752 9996256 80 18334019397910875175 > 553.39 23.63 2.47 1.56 26.97 0.07 0.44 2.44 13.35 1.63 0.33 -2.29 -0.31 0.97 > 1175.545 > 308.7 > 2 5 10 $$$$