68560299 -OEChem-03292406283D 53 56 0 0 0 0 0 0 0999 V2000 -7.8104 -2.8862 -1.8591 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 -2.6382 -1.1317 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 3.1131 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -2.1875 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 2.4822 1.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4407 -0.9882 -1.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 -2.2036 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 0.2786 1.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -1.8612 0.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.3275 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 1.4824 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 0.5259 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -0.2772 1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 4.0399 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 1.6639 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -1.5533 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 2.3692 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 0.1388 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -0.8878 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 -1.0847 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 3.2634 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 4.7365 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 5.0534 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 -1.9160 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -0.5613 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -1.4067 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 -1.4913 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -1.5071 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 -0.7692 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 -1.1373 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5700 -2.1424 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -1.3203 -2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 0.5014 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 -1.0448 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 2.5206 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -2.2150 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 0.8050 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 3.8884 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 2.9242 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 2.3736 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 5.4656 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 5.2549 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 4.0060 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 5.9217 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 5.4124 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 4.6725 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -2.8682 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 0.1831 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 0.0022 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6432 -0.6835 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8026 -0.8495 -3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -2.4041 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5177 -0.9350 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 27 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 35 1 0 0 0 0 16 24 2 0 0 0 0 16 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 68560299 > 1 > 1 5 115 114 98 111 66 75 99 121 86 94 113 63 76 70 119 51 107 100 17 80 48 27 122 52 123 40 87 71 104 64 57 90 25 68 45 38 34 116 49 65 105 41 55 30 79 58 23 16 31 59 91 7 61 69 10 37 73 20 118 60 117 109 74 92 50 11 103 43 19 53 106 22 95 102 18 110 62 42 29 83 108 85 13 21 39 120 67 96 81 15 32 101 44 9 93 84 33 47 112 54 78 97 82 88 72 36 89 8 46 28 56 12 14 6 35 26 77 2 3 4 24 > 35 1 -0.12 10 -0.15 11 -0.24 13 0.44 14 0.28 15 -0.15 16 -0.15 17 0.81 18 -0.15 19 0.11 2 -0.08 20 0.09 24 -0.15 25 -0.15 26 0.14 27 0.63 28 0.04 29 -0.15 3 -0.43 30 -0.15 31 0.16 32 0.28 35 0.15 36 0.15 37 0.15 4 -0.02 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.43 7 -0.57 8 0.05 9 -0.41 > 8 > 9 1 5 acceptor 1 7 acceptor 1 8 cation 1 9 acceptor 4 14 21 22 23 hydrophobe 5 2 28 29 30 31 rings 5 4 9 19 25 26 rings 5 8 10 11 12 15 rings 6 10 12 16 18 20 24 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041625AB00000001 > 66.71 > 45.764 > 10622 236 17970893471734951426 10815517 723 18341061714089395593 11115154 58 18408040736901369057 11297750 10 18342447149995495632 11386260 185 18120071022683818815 11578080 2 18130211710541593896 11720765 8 18267862977100430349 12166972 35 18199464536727275907 12645989 146 18340484569295635951 12788726 201 18187923932925947658 13540713 4 18200576026924401968 13540713 5 17751637642448294474 13631057 29 18410295770788206256 13690498 29 18411705344520909542 14068700 675 18408885131455402828 14117953 113 18342166757998811863 14289585 56 18268125670364036903 14294032 229 18122071909649020857 14347332 77 18337951190945801426 14508225 48 18334582360069235808 14556957 393 18041580069461971260 14681490 219 18334852814275623811 14931854 50 17967246503392256823 15081414 286 18118122696131867569 15183329 4 18407755945888490483 15198563 99 18261675887304584453 15210252 30 17677611050075201525 15276724 80 18409173203591654924 15444296 9 18200605687572324551 15927050 60 17832989342996832082 16087824 20 18263927632349499225 16628084 112 18191023413593286611 16988056 13 18044926016811727813 16993089 31 16485871116478368998 16994733 274 13984654880459783535 20775438 99 17547266253574787823 21285901 2 18272658917454344791 21365058 113 18189335826805965061 21641784 216 18041571256020384932 21792965 326 16443361857823071374 21792965 68 12107792896171435934 221357 26 18188197797790178351 22224240 67 9367352531057620787 23536364 44 18187632588462478605 23559900 14 18122898992107548083 23576562 1 18119242007912345527 244849 19 17559368324310060336 24771750 20 17104825007444808741 255183 451 18196372739662821647 3004659 81 18341330071687663074 3103668 31 18261382296926764461 340366 18 18198901607785026007 4066623 53 18334009536144237804 437815 12 18342457066974189511 563151 97 17823149934711831290 58902169 19 18200301265366567071 5969126 39 18409728439794024128 70251023 43 18412262857008771912 7164475 11 18262512594314900952 7237137 82 18262524684890685244 > 624.96 17.51 5.47 1.67 1.52 9.97 -0.46 -24.3 -11.17 -4.48 -2.15 0.53 -0.13 -0.67 > 1344.195 > 351.1 > 2 5 10 $$$$