5760601 -OEChem-05072409473D 56 59 0 0 0 0 0 0 0999 V2000 -3.5860 -5.5257 -0.8993 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 2.7684 0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -1.1338 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 0.8669 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -0.2808 -0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -3.3921 -0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -4.8186 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 0.2783 0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 0.9401 0.7229 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 2.4346 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 2.1973 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 1.1183 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -1.0827 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 3.5805 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 3.7567 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 3.2615 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 2.3674 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 4.8634 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 4.5467 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3394 3.2588 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -1.8060 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 -1.7473 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 2.7708 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 1.0867 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3775 0.6261 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -3.1758 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 1.9025 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 0.2183 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -2.4244 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 -3.1171 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -3.8313 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -0.2796 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 -3.2131 2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 -3.1336 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -3.8814 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 4.4946 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 5.7899 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 5.1883 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 4.0196 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 3.7224 2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 2.8262 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -1.3342 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -1.2112 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 3.7588 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 0.7308 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 2.2369 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -0.7738 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0970 -2.2926 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -3.6127 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -4.2008 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2930 -2.6728 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 -3.3401 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -4.1620 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -2.6342 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -3.1633 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -3.8707 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 12 2 0 0 0 0 5 32 2 0 0 0 0 6 35 1 0 0 0 0 6 56 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 26 1 0 0 0 0 21 42 1 0 0 0 0 22 30 2 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 35 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 5760601 > 1 > 1 11 54 15 50 58 20 66 31 22 59 69 48 41 9 26 38 61 7 63 30 55 34 21 40 52 6 16 47 51 53 36 2 67 44 28 27 68 46 42 60 24 37 17 18 39 64 70 33 32 19 35 14 43 65 57 62 5 49 45 25 56 3 10 29 8 23 12 4 13 > 44 1 -0.18 10 0.03 11 0.37 12 0.62 13 0.12 14 -0.11 15 0.09 16 0.09 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.09 27 -0.15 28 -0.15 29 0.28 3 -0.43 30 -0.15 31 0.18 32 0.63 35 0.63 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 49 0.15 5 -0.57 56 0.5 6 -0.65 7 -0.57 8 -0.11 9 -0.51 > 7.2 > 12 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 29 33 34 hydrophobe 3 6 7 35 anion 5 2 15 16 18 19 rings 5 8 9 10 11 12 rings 6 13 21 22 26 30 31 rings 6 17 23 24 25 27 28 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0057E65900000001 > 120.2537 > 60.993 > 10254770 206 18264193747372536250 10290309 65 17690000033347447685 10305334 12 18270403785267965367 10622 236 18268704077461280357 10864689 126 17619923755226696910 10940486 97 18336276716199367293 11763389 116 17976535018942267725 11963148 33 18335696179155909712 12107183 9 18338519638225103688 13165053 137 18342458115136718079 14117953 113 18266455395957954069 144659 178 18408893957676272726 14866123 147 18341901827025011497 15001296 14 18408602531460732120 15250474 111 18337109064028602166 15320291 9 18338231691049364150 15320294 125 18044089060581257654 15320467 1 18122627150162285310 15326923 133 17409646550446012518 15439362 3 16823331888561004061 15721738 15 17689969642476067943 15968369 26 16244045361561359404 16628084 112 18337107999351654983 17492 89 18051977210344074845 17909252 39 17692538127175922841 19301676 85 18409441506067725423 19311894 1 18409443678635127923 20764821 26 18338809922179699678 21703447 108 17911796087636114344 22223350 30 18272082820690498472 229767 44 18267584611252053224 23559900 14 18053657264374820201 3146121 3 18336823183365284712 325973 47 17978231891500772990 3882209 13 17980726593184712846 4435113 14 17630628738416821654 56633871 153 18410862036045417281 6058803 2 18195263315345971949 6201320 77 17098644537290883163 70251023 43 17976820114612773729 7970288 3 18338514243835857084 > 676.98 14.3 8.86 1.06 16 3.18 -0.29 10.15 -2.29 -6.02 0.86 0.59 0.33 -4.47 > 1480.456 > 369 > 2 5 10 $$$$