69064662 -OEChem-05042400343D 63 65 0 1 0 0 0 0 0999 V2000 7.6121 2.1903 0.9139 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -1.6466 -1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 1.2779 1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -0.6537 -0.0138 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0698 -1.7273 -0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -0.5555 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 -0.7699 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -1.8877 -1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 1.4597 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -0.5621 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.6965 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 2.5185 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 2.2112 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -1.4468 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6156 3.8269 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 3.6678 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 0.5630 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 -1.1761 -2.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -1.6166 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 -2.7868 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 0.7392 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 0.0200 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 -2.6022 2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -3.4744 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 1.3958 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -0.6845 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 2.0672 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -0.0131 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 1.3626 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -1.9216 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -2.8703 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3935 0.7388 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 0.4029 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.6373 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -1.6309 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 -2.6586 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 2.3322 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3443 2.5705 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 1.8127 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 2.1348 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 -0.9230 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 3.9341 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 4.6976 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 3.8468 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 4.3622 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 0.4577 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 0.9158 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 1.3543 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 -2.1021 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -1.3445 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 -0.4006 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 -3.4459 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.8605 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7118 -1.9967 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2929 -2.1099 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -3.5716 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 -2.8819 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 -3.7186 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 -4.4272 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 1.9654 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -1.7577 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 3.1394 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0590 -0.5752 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 53 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 M END > 69064662 > 1.2 > 1 97 33 131 107 142 67 134 52 135 47 25 155 30 11 93 146 22 32 111 43 34 174 154 45 136 82 66 108 127 70 76 139 115 119 165 147 137 49 140 144 167 125 26 133 164 40 58 61 166 3 149 29 86 159 117 100 85 75 6 65 110 90 60 21 148 37 89 8 118 7 130 12 114 51 173 95 72 79 92 39 36 14 4 99 27 68 50 83 5 17 171 20 53 35 129 150 59 169 106 103 78 109 2 157 77 124 162 138 98 168 9 152 102 63 104 44 13 123 156 160 132 48 116 28 145 128 121 153 23 55 56 57 87 172 170 120 88 42 81 62 18 94 64 151 38 126 31 54 112 73 74 46 10 163 41 122 105 91 16 141 96 80 71 113 19 143 69 161 84 158 101 15 24 > 25 1 -0.18 10 0.37 11 0.3 14 0.36 19 0.57 2 -0.57 21 0.57 22 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 4 -0.84 5 -0.66 53 0.37 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 0.37 8 0.3 9 0.06 > 9.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 3 20 23 24 hydrophobe 3 7 17 18 hydrophobe 5 9 12 13 15 16 rings 6 22 25 26 27 28 29 rings 6 4 5 7 8 10 11 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 041DD7D600000001 > 92.3768 > 45.671 > 10074138 170 17823155513879325515 10291535 26 18409722998302809287 10554248 39 16702030751523211582 10675989 125 17619346507501778929 11135609 201 18270404867959037769 11135926 11 16415212191314794094 11370993 144 18336259068520840086 11578080 2 18273502247289064214 11720765 8 17335627410046257695 12107183 9 18190448364911788338 12422481 6 17096081368931312116 12633257 1 15430331212647956465 12788726 201 17751951205094375531 13073987 5 18261670467657028850 13103583 49 13912898475256224021 13257819 101 18060418045341391420 13402501 40 18342453712220285177 13540713 4 18200894897347993278 13583140 156 18413110575841878722 13911987 19 17060623325499774339 13965767 371 17823134515019433919 14178342 30 18040724679327915987 14251764 38 18338519745525790212 14347329 18 18270951384549640632 14950920 106 14635169901288974045 14951699 99 18334018302684146140 15238133 3 17604443889811351836 15484559 13 14894456488194505770 17844677 252 18338239387794133178 19438510 23 18338798910157963433 20501277 180 17178536886270253669 21033648 144 18271814475639398333 21033648 29 18270976673374971511 21401589 2 18339083684096760161 22956985 138 16675288755877699235 23559900 14 17987811692017511942 23569914 2 17411004696499134256 23569943 247 16300041586515687898 2838139 119 18271517611594750204 3418910 222 17679877182384573292 376196 1 18124877846654315071 4144715 1 18408893953529595906 484985 159 11386356020616848077 4938544 92 18260828215373322972 5104073 3 18040987450191246498 5951187 136 17194888826986225117 5969126 39 18198897201438730743 6086070 43 16988264457461179682 6376802 137 17172098549233782051 7808743 9 18410006624562276097 9849439 229 18045781192081775077 9981440 41 18410578358104041747 > 571.99 15.66 4.27 1.78 18.06 1.63 -0.58 13.69 4.71 -8.03 0.35 -0.26 -0.63 2.74 > 1182.084 > 329.7 > 2 5 10 $$$$