52921883 -OEChem-05082406003D 53 53 0 1 0 0 0 0 0999 V2000 3.8605 -2.4621 -1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 3.1239 -1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.4200 -2.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 -1.6412 -0.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6260 -1.7340 -1.3935 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5209 -0.4768 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 0.7231 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -2.3844 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 0.4018 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 1.5972 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -1.7904 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 1.2793 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -2.4790 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -1.9749 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.9657 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -2.6635 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 1.8682 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 2.4744 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 -0.6252 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 -2.0650 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 1.4401 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 0.3536 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 2.6493 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -2.1585 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.8947 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 -0.1439 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -0.7776 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 1.0379 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 1.5635 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -3.4312 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 0.1077 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -0.4458 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 2.4495 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8843 1.9036 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.7447 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 2.1493 4.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 0.9968 4.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 0.4543 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -3.5267 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -0.9304 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 2.6372 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 0.9838 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.8616 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 1.2324 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 -3.7081 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 3.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 1.7685 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -0.3328 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 -0.5723 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 2.0592 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3703 -2.6412 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9764 0.1550 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 3.2460 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 52 1 0 0 0 0 M END > 52921883 > 1.2 > 2 50 161 97 130 109 103 68 140 44 61 16 178 37 170 110 39 127 111 1 69 31 42 32 75 143 121 85 11 149 77 20 116 21 157 65 106 174 173 158 62 96 48 84 4 152 49 33 133 177 141 113 38 47 80 122 17 101 22 181 114 138 175 28 83 120 156 172 144 105 26 76 136 118 59 15 159 94 74 119 148 57 145 30 117 171 8 73 124 54 27 155 132 107 150 166 5 13 146 163 180 55 126 34 6 71 60 88 14 40 79 115 104 167 131 70 164 29 135 147 160 72 154 153 64 128 67 46 134 112 139 176 95 91 168 99 92 43 151 52 51 56 23 82 108 45 129 162 41 87 12 93 36 102 165 182 125 86 142 137 169 183 89 24 19 81 58 179 66 53 25 18 63 100 3 7 98 78 9 10 90 35 123 > 29 1 -0.3 11 -0.15 13 -0.15 14 -0.15 16 -0.15 17 0.14 18 0.06 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 35 0.15 39 0.15 4 -0.05 40 0.15 45 0.15 5 0.09 50 0.15 51 0.15 52 0.15 53 0.5 6 0.09 8 -0.19 > 13.6 > 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 15 17 18 21 hydrophobe 4 6 7 9 10 hydrophobe > 23 > 2 > 0 > 4 > 0 > 0 > 1 > 1 > 0327861B00000002 > 16.464 > 35.581 > 11112241 14 17702641359636064041 11595378 159 17822286851499474451 12100795 323 17913469509820636568 12422481 6 18265878319962390048 12596602 18 16805614701803099050 13402501 40 18342738468725420514 13965767 371 17913185827858613170 14251757 17 18130224852587332515 3052486 1 18113903744981582098 3524813 1 18271806766110025682 508706 21 18335978688871208813 > 455.72 10 4.21 2.71 4.07 0 2.09 2.35 3.86 0.3 -1.72 -2.98 -2.46 3.07 > 875.339 > 276.7 > 2 5 10 $$$$