71949 -OEChem-04252413043D 45 49 0 0 0 0 0 0 0999 V2000 -0.2825 -4.6520 -0.8044 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 1.0556 2.4153 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 -1.8400 -0.5463 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 0.8158 -0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 2.3833 -0.3267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 2.9689 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.7261 -1.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 0.1187 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 0.7715 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -0.5272 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 -0.2228 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -1.5148 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 -0.8644 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 1.0984 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 2.0232 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -0.3854 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 2.1334 -1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0578 -0.5432 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 0.5327 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -1.9499 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -2.7554 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 0.2325 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 0.4386 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 -0.2669 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 0.1431 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6052 -0.5625 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 -0.3575 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -0.6516 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 1.1676 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 1.6267 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 0.2627 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -1.0219 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -1.0044 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 0.2885 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8376 -1.9039 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -2.3718 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -0.1015 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 -1.6155 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 3.1789 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 1.5624 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 -2.3513 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 -0.4292 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 0.2970 3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4293 -0.9518 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7139 -0.5876 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 71949 > 0.8 > 1 6 8 11 3 5 10 4 7 2 9 > 27 1 -0.06 14 0.01 15 0.01 16 -0.04 17 0.43 18 -0.09 19 0.45 2 -0.18 20 -0.15 21 0.1 22 0.09 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.08 4 0.38 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.34 7 -0.7 8 0.18 > 3.4 > 9 1 1 hydrophobe 1 7 acceptor 3 4 5 14 cation 3 4 6 15 cation 5 3 16 18 20 21 rings 5 4 5 6 14 15 rings 6 22 23 24 25 26 27 rings 6 8 9 10 11 12 13 rings 7 4 7 15 16 17 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001190D00000001 > 72.3457 > 48.254 > 10076449 9 18270410387239724646 10366900 7 17313106336685862401 10692045 39 16773523174814668798 1100329 8 18340484585684058215 11115154 58 16767561816153809815 11578080 2 17983293730013988417 11796584 16 16153427225161880835 12035758 1 18412258433256026578 12422481 6 18411420596462828847 12553582 1 18261662732420473662 12633257 1 18342172306342177348 13140716 1 18264766743370403126 13540713 5 18049436243256442918 13583140 156 17458889501476698759 13965767 371 16982975647460006265 14178342 30 18196098746144490093 14341114 328 17417820560335892025 14787075 74 17560798849177926283 14840074 17 18334857225217469210 14955137 171 18408611353001869346 15420108 30 18128530479821306975 16110190 28 18337104674819886976 16728300 4 17461696442840742226 17349148 13 18340778112760572201 1813 80 17675924279437453852 19591789 44 18266737979036188198 20028762 73 18272367611651415655 20197701 30 18059852848708903151 20261772 1 18408036321337118850 20511986 3 17846215498329146121 20739085 24 18267880384169916238 21033648 29 18128231468250488576 21304303 64 12175622910449103803 21637258 2 15791723109928908512 22182313 1 18194116322268001286 22956985 138 17900263000719221594 23184049 59 18408606988977649069 23559900 14 15936699267307332117 23569917 315 18271806865143272439 25147074 1 18194117653992718924 2838139 119 14908173123490045616 392239 28 17703234035226939707 4340502 62 17989215845564426811 465052 167 17967823763917901355 5104073 3 18267585891152385667 513202 73 17971190327374085738 56633871 153 18410567366939865454 58807428 26 18413669110426514270 7064713 232 18273219720256082923 > 547.38 11.65 3.37 1.87 2.01 3.76 -0.93 0.57 -7.37 0.79 1.61 -0.46 -0.93 -0.47 > 1170.172 > 307.9 > 2 5 10 $$$$