3240712 -OEChem-04252402483D 41 43 0 1 0 0 0 0 0999 V2000 0.5309 -3.4825 2.3119 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -0.0894 -1.0048 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 -0.4146 0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 1.1809 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 2.8867 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 0.1976 -1.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -1.0924 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 -0.4427 -2.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 1.3983 -0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 0.1173 0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9258 -0.9390 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 1.3816 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -1.2254 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 0.3927 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -1.6005 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 2.0439 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -2.1610 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 1.6528 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -2.5532 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -2.8308 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 1.7128 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.2473 2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 1.3471 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.8816 2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 0.9316 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -0.5405 -2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 1.1983 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 2.1206 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 -0.4851 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -1.3858 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -2.3719 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 0.2882 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -3.5717 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 2.0287 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 1.2292 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 0.5679 3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 0.6571 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 2.1260 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -1.4704 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -0.6943 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 0.2512 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 32 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 3240712 > 1 > 25 596 10 502 150 15 273 575 569 96 465 583 2 271 146 517 40 658 323 545 139 91 320 29 501 432 378 157 128 75 423 244 133 19 286 5 571 603 142 333 431 503 4 136 232 225 308 49 143 618 148 493 16 159 318 443 605 13 354 464 528 416 93 70 659 46 48 331 522 655 564 233 438 63 326 11 643 177 141 427 60 330 3 82 535 123 498 547 58 485 73 629 20 112 606 277 353 9 47 453 235 72 475 241 171 527 28 109 285 482 422 41 265 34 496 304 174 122 94 76 211 191 248 79 36 190 524 275 110 240 39 42 101 31 166 52 85 43 38 209 293 6 165 469 401 361 220 65 176 184 27 44 252 617 66 350 125 97 119 197 14 400 187 22 216 186 37 147 126 12 249 80 145 67 17 107 138 173 64 7 71 35 538 74 116 183 1 625 604 192 212 221 > 36 1 -0.11 10 0.48 11 -0.14 12 0.06 13 0.12 14 0.57 15 -0.15 16 0.42 17 -0.15 18 0.09 19 0.11 2 1.33 20 -0.15 21 -0.15 22 -0.15 23 0.2 24 -0.15 25 -0.15 26 0.11 29 0.37 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.42 4 -0.57 5 -0.57 6 -0.65 7 -0.65 8 -0.55 9 -0.76 > 5.4 > 12 1 1 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 8 10 11 13 14 rings 6 11 13 15 17 19 20 rings 6 18 21 22 23 24 25 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0031730800000019 > 74.1492 > 61.005 > 107951 10 18187654616869990242 10863032 1 16153971492260882121 12035759 4 17916284088295251981 12156800 1 14499440417799174086 12788726 201 17773614740835612984 133893 2 17755287986207208881 14251740 79 18129116545478106060 14251745 187 18130219458461524064 14251751 93 18267589005024916660 15163728 17 17386843899077223573 15415430 2 18341893025777263224 15463212 79 17386850689583665258 15664445 248 16236741941615634743 16752209 62 18338217285407371465 16945 1 17773864488714841065 17357779 13 17703241667288437118 18336668 15 17758653578705645434 20600515 1 18049408682219838840 20645476 183 17676201420174802067 20691752 17 18336253635028254423 20905425 154 18125718985317234931 23419403 2 16903060951608182417 23559900 14 17916297415637488880 3411729 13 17623885351852041265 35225 105 17968377973608172555 484985 159 14042684733705008740 513532 50 16841869934320461197 5845 1 11458965573644552931 > 505.55 6.76 3.31 2.43 4.87 2.22 -0.27 -1.84 3.96 -0.5 -1.32 0.81 0.53 0.34 > 1076.207 > 288.2 > 2 5 10 $$$$