REMARK Name = BDB026069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.661 -0.066 -0.248 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.494 1.167 -0.932 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.317 1.441 -1.639 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.716 0.493 -1.702 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.538 -0.719 -1.029 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.490 -1.665 -1.058 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.628 -1.000 -0.315 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.346 -0.443 4.274 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.360 -1.010 2.845 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.257 -2.198 2.707 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -2.849 -3.281 3.610 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.274 -2.656 1.285 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.299 -3.779 1.051 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.600 -1.520 0.268 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.848 -0.271 0.477 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.778 0.145 1.893 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.968 0.752 -2.424 0.00 0.00 +0.112 A ATOM 18 S LIG 1 1.962 1.547 -3.955 0.00 0.00 -0.075 S ATOM 19 C LIG 1 3.664 1.402 -4.043 0.00 0.00 +0.080 A ATOM 20 C LIG 1 4.145 0.755 -2.921 0.00 0.00 +0.133 A ATOM 21 N LIG 1 3.161 0.385 -1.999 0.00 0.00 -0.234 NA BRANCH 20 22 ATOM 22 C LIG 1 5.558 0.448 -2.685 0.00 0.00 +0.263 C ATOM 23 N LIG 1 5.761 -0.191 -1.482 0.00 0.00 -0.307 N ATOM 24 H LIG 1 4.908 -0.459 -0.997 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.447 0.718 -3.485 0.00 0.00 -0.269 OA BRANCH 23 26 ATOM 26 C LIG 1 7.034 -0.783 -1.108 0.00 0.00 +0.073 C ATOM 27 C LIG 1 7.156 -0.888 0.417 0.00 0.00 +0.022 C ATOM 28 C LIG 1 6.258 -1.973 1.013 0.00 0.00 +0.002 C ATOM 29 C LIG 1 6.472 -3.321 0.333 0.00 0.00 +0.000 C ATOM 30 C LIG 1 6.311 -3.224 -1.181 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.225 -2.153 -1.775 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -2.591 2.055 -0.864 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.362 1.662 -0.326 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.736 3.275 -1.472 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.937 3.853 -2.196 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.072 3.884 -1.214 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -4.467 4.461 0.066 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.696 5.001 0.191 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -6.640 5.009 -0.954 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -7.763 5.484 -0.845 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -6.169 4.456 -2.118 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -6.807 4.478 -2.907 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -4.917 3.912 -2.257 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -3.482 4.463 1.192 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.260 3.206 1.654 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.282 4.981 0.839 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.918 5.185 2.257 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7