5460412 -OEChem-04192419183D 54 53 0 1 0 0 0 0 0999 V2000 -2.5886 3.2024 -1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 3.3664 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -3.8291 0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -2.7475 1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 1.4375 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 0.1148 -2.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 2.0351 -1.0698 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4667 -0.9968 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 2.4306 -0.2612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7502 -2.3524 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 -3.5093 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 3.0687 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -0.1691 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2853 -0.6358 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.7509 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 2.3807 2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -0.1395 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 0.8954 2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.2692 2.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -3.3168 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 0.4438 3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 -0.6589 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 1.2902 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 2.1648 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 0.2631 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -0.2026 -3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 1.3400 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -0.7134 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -1.1089 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 1.5596 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -2.2527 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 -2.6126 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -3.6190 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -4.4451 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 4.1407 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -0.4725 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.9273 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 3.8513 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -1.7326 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -0.2942 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -1.8446 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.5329 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 2.9202 3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4281 -0.4445 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 0.9568 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 3.5396 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 0.5077 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.3998 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -0.5249 3.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 0.7297 4.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -0.3453 -3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9409 -0.2711 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 -1.7523 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -3.6918 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 46 1 0 0 0 0 3 20 1 0 0 0 0 3 54 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 5460412 > 1.2 > 2 158 51 64 124 45 9 50 133 46 106 100 21 144 79 107 135 74 80 12 75 17 94 31 32 112 85 28 84 141 68 44 105 81 24 26 123 65 151 4 140 73 146 120 163 23 92 145 126 56 164 142 61 54 3 114 131 150 90 104 36 27 47 118 139 99 162 34 152 89 1 159 128 72 53 147 103 129 66 13 25 97 55 70 62 91 19 149 83 8 37 155 165 77 82 49 57 42 18 14 116 108 33 127 148 52 154 71 88 30 41 113 87 115 29 98 136 111 95 11 121 143 69 157 58 153 67 59 101 35 156 39 43 96 63 134 16 161 10 132 76 160 137 40 48 122 109 110 93 5 138 102 125 60 130 86 117 6 38 20 78 22 119 15 7 > 21 1 -0.68 11 0.06 12 -0.29 15 0.14 16 -0.29 18 0.28 19 -0.29 2 -0.68 20 0.66 21 -0.29 3 -0.65 35 0.15 38 0.4 4 -0.57 43 0.15 46 0.4 49 0.15 50 0.15 54 0.5 7 0.28 9 0.42 > 14 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 13 14 15 17 19 hydrophobe 5 5 6 8 10 11 hydrophobe > 22 > 2 > 0 > 2 > 0 > 0 > 1 > 1 > 005351BC00000002 > 14.8989 > 50.81 > 11112662 9 18046655341873687041 11244481 83 17323770727581461410 13615921 28 15876814447841282966 14251740 79 17487895606270677334 14932701 244 18264488571856740552 15003188 3 17623803115906709989 20397935 3 17032129524626169082 20600515 1 17257303931333267864 20905425 154 16527728681537897801 35225 105 18410290268307781255 539174 4 12358418667969910219 6786 2 17907040385975747150 > 429.27 5.37 4.96 3.62 10.11 5.48 -1.14 -2.32 3.78 -5.13 -0.49 -0.04 -0.97 0.57 > 806.503 > 264.8 > 2 5 10 $$$$