REMARK Name = BDB026081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.329 -1.116 -0.386 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.724 0.153 -0.213 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.662 0.269 -0.089 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.479 -0.875 -0.119 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.869 -2.122 -0.298 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.603 -3.242 -0.378 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.514 -2.249 -0.426 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.422 -0.298 0.970 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.925 -1.701 0.595 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.519 -2.142 -0.701 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.667 -3.603 -0.710 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.741 -1.701 -1.894 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.147 -0.285 -2.326 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.198 -1.815 -1.755 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.744 -1.168 -0.504 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.374 -1.788 0.686 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.931 -0.716 0.012 0.00 0.00 +0.112 A ATOM 18 S LIG 1 3.859 -1.766 1.012 0.00 0.00 -0.063 S ATOM 19 C LIG 1 5.285 -0.887 0.632 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.951 0.165 -0.197 0.00 0.00 +0.132 A ATOM 21 N LIG 1 3.619 0.259 -0.550 0.00 0.00 -0.246 NA BRANCH 19 22 ATOM 22 C LIG 1 6.561 -1.292 1.188 0.00 0.00 +0.252 C ATOM 23 N LIG 1 7.667 -0.678 0.628 0.00 0.00 -0.311 N ATOM 24 H LIG 1 7.564 -0.198 -0.253 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.688 -2.128 2.081 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 8.998 -1.095 1.000 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 9.987 -0.121 0.447 0.00 0.00 +0.006 C ATOM 28 C LIG 1 11.369 -0.578 0.057 0.00 0.00 +0.005 C ATOM 29 C LIG 1 10.387 -0.168 -1.006 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.619 1.240 -0.177 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.586 0.934 -0.283 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.342 2.571 -0.011 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.251 3.108 0.106 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.582 3.395 -0.005 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.461 3.507 1.153 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.575 4.260 1.059 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.903 4.973 -0.201 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -5.917 5.652 -0.299 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -4.004 4.817 -1.226 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -4.221 5.316 -2.083 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.867 4.052 -1.140 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.079 2.798 2.415 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.088 1.450 2.256 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.847 3.145 2.856 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.942 3.062 3.432 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8