REMARK Name = BDB010928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.813 -1.597 0.728 0.00 0.00 -0.031 A ATOM 2 C LIG 1 -2.936 -0.680 1.326 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -1.567 -0.682 0.998 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -1.092 -1.615 0.076 0.00 0.00 +0.051 A ATOM 5 S LIG 1 0.604 -1.362 -0.118 0.00 0.00 -0.067 S ATOM 6 C LIG 1 0.573 -0.065 1.010 0.00 0.00 +0.109 A ATOM 7 C LIG 1 -1.937 -2.563 -0.542 0.00 0.00 +0.071 A ATOM 8 N LIG 1 -0.618 0.181 1.517 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -3.305 -2.523 -0.189 0.00 0.00 +0.018 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.785 0.707 1.360 0.00 0.00 +0.007 A ATOM 11 C LIG 1 3.081 0.368 0.927 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.232 1.120 1.269 0.00 0.00 -0.036 A ATOM 13 C LIG 1 4.023 2.256 2.074 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.753 2.613 2.524 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.647 1.842 2.171 0.00 0.00 +0.010 A BRANCH 12 16 ATOM 16 C LIG 1 5.693 0.700 0.735 0.00 0.00 +0.049 C ATOM 17 C LIG 1 6.102 -0.799 0.916 0.00 0.00 +0.174 C ATOM 18 O LIG 1 7.419 -0.397 1.395 0.00 0.00 -0.378 OA ATOM 19 C LIG 1 6.882 0.909 1.720 0.00 0.00 +0.174 C BRANCH 16 20 ATOM 20 C LIG 1 5.936 1.362 -0.639 0.00 0.00 +0.092 C BRANCH 20 21 ATOM 21 C LIG 1 6.738 0.576 -1.617 0.00 0.00 +0.134 A ATOM 22 N LIG 1 8.096 0.625 -1.791 0.00 0.00 -0.320 N ATOM 23 C LIG 1 9.062 1.430 -1.095 0.00 0.00 +0.151 C ATOM 24 C LIG 1 8.381 -0.259 -2.786 0.00 0.00 +0.224 A ATOM 25 N LIG 1 7.273 -0.820 -3.208 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 6.239 -0.293 -2.476 0.00 0.00 -0.135 NA ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 6 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.434 -3.569 -1.542 0.00 0.00 +0.419 C ATOM 28 F LIG 1 -2.404 -4.421 -1.982 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -0.450 -4.366 -1.044 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.924 -2.987 -2.662 0.00 0.00 -0.166 F ENDBRANCH 7 27 BRANCH 1 31 ATOM 31 C LIG 1 -5.288 -1.578 1.079 0.00 0.00 +0.119 C BRANCH 31 35 ATOM 32 C LIG 1 -6.819 1.434 -2.555 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -6.979 1.018 -1.094 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.907 -0.001 -0.682 0.00 0.00 +0.088 C ATOM 35 N LIG 1 -5.945 -0.301 0.761 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -7.293 -0.221 1.343 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -8.409 -0.519 0.347 0.00 0.00 +0.016 C ATOM 38 C LIG 1 -8.382 0.447 -0.838 0.00 0.00 +0.006 C ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 7