53874672 -OEChem-04262412113D 58 57 0 1 0 0 0 0 0999 V2000 0.1561 1.1165 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 1.4398 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 2.3885 -0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 2.1821 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 1.7598 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 1.0217 1.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -0.3399 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -0.5638 -0.4716 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2623 -1.6623 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 0.0501 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.6109 -1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 0.7688 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -1.6973 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -3.0818 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -1.3933 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 0.7786 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 0.6528 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 0.9178 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -0.7715 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 0.6973 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -1.1032 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 -1.7306 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -0.9866 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 1.1673 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -0.8788 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 0.7652 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 -0.8433 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -2.3777 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 -1.3841 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -2.0384 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 1.7550 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 0.8376 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 0.5636 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -1.8833 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6642 -2.4950 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.7617 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -3.2525 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -3.8405 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -3.2863 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -1.4865 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -2.1311 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -0.4127 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 1.6031 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 -0.0246 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 -0.0096 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 1.3518 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 1.6182 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 0.8535 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 1.3726 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2533 -2.1383 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 -0.4494 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9304 -0.9778 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 -1.5918 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -2.7758 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 -1.5788 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 -0.8134 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 -2.0121 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -0.3087 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 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 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 M END > 53874672 > 1.2 > 1 169 111 196 60 136 45 97 131 165 172 125 78 77 83 106 146 200 193 38 179 44 21 9 199 104 194 153 16 176 115 168 119 113 90 25 189 144 43 160 85 86 163 147 123 198 71 101 122 178 158 127 167 41 28 152 19 62 80 73 56 191 75 182 52 156 116 82 129 170 133 57 143 15 173 130 79 171 74 32 70 76 13 35 95 124 195 157 162 54 6 94 134 183 181 161 22 93 67 154 48 66 166 138 69 37 2 197 187 61 81 55 42 29 49 155 18 51 92 174 180 89 117 120 128 68 84 27 64 5 65 137 98 192 132 190 53 72 184 34 59 12 40 177 114 46 109 87 88 149 58 17 135 33 110 148 100 201 99 126 103 188 151 105 8 121 91 39 26 23 159 31 112 50 140 185 36 3 10 186 141 7 4 108 142 107 102 20 96 118 164 11 139 30 14 47 145 63 175 150 24 > 8 1 -0.15 16 0.66 2 -0.57 20 0.06 24 0.66 5 -0.15 6 -0.57 8 0.06 > 12 > 7 1 18 hydrophobe 1 2 acceptor 1 6 acceptor 3 7 11 12 hydrophobe 4 19 21 22 23 hydrophobe 4 9 13 14 15 hydrophobe 5 7 8 9 10 17 hydrophobe > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03360FF000000001 > 59.4817 > 36.93 > 12553582 1 18334581209624226889 12596602 18 17704073975641008281 12838862 33 18337934763128118469 13224815 77 18336544928474231531 14251732 17 12901542433898564816 14787075 74 18342739641547287896 15537594 2 18339373980920296907 15788980 27 14707209928588329379 15880784 105 18059863813548952082 17349148 13 17749116556289559800 173720 79 17968090950308512538 17909252 39 18198919010903091958 20028762 73 18341331175647031230 20511986 3 18188761735459795433 21054139 6 18335134323453823647 21673915 165 18412829066446842175 22393880 68 18191027794047529820 23402539 116 18259703393508702180 2871803 45 18334576841415412693 339767 52 18409725171382057743 392239 28 18342459235906716616 4325135 7 17917710227600907044 474229 33 18335419084481065616 5104073 3 18058735697634215914 6442390 28 18343016697134422146 6913067 236 17967247581481756932 7495541 125 17132109122405163090 > 458.69 13.14 2.51 1.6 4.48 0.51 0 -0.02 -0.39 0.26 0.24 -0.74 0.15 -0.24 > 876.422 > 284.2 > 2 5 10 $$$$