20801105 -OEChem-05052411303D 64 68 0 0 0 0 0 0 0999 V2000 -6.1811 3.4469 -0.6490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 2.6888 0.2541 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 -0.8434 2.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 3.8341 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -1.1675 -1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -3.3840 -0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 -2.2507 1.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 0.2159 1.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 3.2338 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -2.7014 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -1.7875 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -4.1462 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 -1.9785 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 -4.2582 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 -3.5411 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -4.9985 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 -2.6156 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -1.3267 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -0.9927 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 0.2051 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -1.8022 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -1.0573 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 1.3432 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 1.2060 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 -1.3370 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.3455 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 2.2239 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 0.9058 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 -0.6332 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 2.1388 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 3.1732 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 3.5542 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 4.5981 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 4.6888 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 3.7105 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 -2.6640 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -2.0092 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.7362 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -4.7832 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -4.5323 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -1.6124 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 -1.3275 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -5.3139 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -4.0334 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -3.2765 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -2.5827 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 -5.0958 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -5.6486 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 -5.3945 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 -2.8820 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 -1.5685 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 -2.6886 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -2.8238 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 1.0073 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 1.9054 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 2.1842 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -2.3131 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 1.6702 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0243 0.2772 -2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -1.3559 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 1.4221 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 -1.3419 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 5.2719 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 5.4364 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 32 1 0 0 0 0 2 35 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 29 1 0 0 0 0 5 62 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 46 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 M END > 20801105 > 1 > 8 10 130 96 78 106 116 115 112 139 86 51 102 31 80 2 38 143 21 97 14 52 141 29 54 81 92 108 15 133 13 9 74 118 7 124 60 73 129 43 104 46 94 69 135 111 119 65 36 122 17 49 1 91 41 100 62 40 55 120 121 84 66 103 71 131 28 12 88 32 64 11 128 137 83 44 37 101 110 127 136 89 140 59 76 19 33 50 72 87 82 45 39 23 144 35 5 126 132 134 58 27 67 26 68 47 138 70 142 16 34 77 107 93 63 6 99 123 109 25 125 61 114 18 56 75 3 53 117 30 95 90 85 79 24 42 57 105 20 22 113 98 4 48 > 39 1 -0.12 10 0.3 13 0.27 14 0.27 15 0.27 18 0.71 19 -0.24 2 -0.08 20 -0.15 21 -0.15 23 0.44 24 -0.15 25 -0.15 26 -0.14 27 0.11 28 -0.15 29 0.42 3 -0.57 30 -0.15 31 0.14 32 0.04 33 -0.15 34 -0.15 35 0.16 4 -0.02 46 0.37 5 -0.68 53 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 61 0.15 62 0.4 63 0.15 64 0.15 7 -0.73 8 0.05 9 -0.41 > 9.2 > 13 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 cation 1 7 donor 1 8 cation 1 9 acceptor 3 15 16 17 hydrophobe 5 2 32 33 34 35 rings 5 4 9 27 30 31 rings 5 8 19 20 21 22 rings 6 20 22 24 25 26 28 rings 6 6 10 11 12 13 14 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D665100000008 > 48.1341 > 66.064 > 11093857 51 17618760489388786521 11410812 94 18410294710274182518 11621639 254 17681591265483624324 11991303 11 18264777570988049820 12788726 201 18262223495956252147 13150687 139 17899430683923161398 13165053 182 17315657332796730948 13690498 29 18411427227839450039 14114211 80 18055359029318210417 14289585 56 18271524315986322638 14556957 393 17972064628259889430 14674994 50 18271817812887360633 14930077 153 17824576099655344332 15264996 19 18335978676192438877 15444296 7 18115892757306067605 15444296 8 18270407199577257343 15484559 13 17391356199934042297 16993438 75 18342459214188929838 17852330 28 13822586617337968740 18365409 1 18336551533950012357 18681886 176 17613425654733762610 20775438 99 18127384831670505804 21304303 94 18052815841120529896 21344244 181 17984145850976381687 21857420 4 17902497517657633693 21860390 5 17688858061841833887 22889206 1 9116129516777669647 24771750 20 17544190481412668973 24941158 1 16556185056330425993 3103668 31 18334587866269725667 3388396 114 17685243924583703660 4066623 53 18192982931838097116 4173938 77 17905893926920801743 437795 70 18340762728372535871 46194498 28 17544474609961737074 5080951 261 18340222791012155618 5081480 168 17979091683823649595 5171179 24 18270684298130362592 59444896 2 17532356588149295842 6608658 132 18336253605749837231 > 688.47 13.6 8.09 2.14 15.75 0.19 -0.09 0.19 11.94 -17.59 2.69 0.38 1.6 0.18 > 1470.414 > 387.5 > 2 5 10 $$$$