REMARK Name = BDB054046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.637 0.050 1.099 0.00 0.00 -0.287 N ATOM 2 C LIG 1 0.656 -1.301 0.737 0.00 0.00 +0.071 A ATOM 3 C LIG 1 1.958 -1.631 0.346 0.00 0.00 +0.077 A ATOM 4 C LIG 1 2.257 -2.924 -0.046 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.224 -3.872 -0.056 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.094 -3.533 0.327 0.00 0.00 +0.057 A ATOM 7 N LIG 1 2.754 -0.467 0.473 0.00 0.00 -0.241 N ATOM 8 C LIG 1 -0.377 -2.221 0.739 0.00 0.00 +0.040 A ATOM 9 C LIG 1 1.928 0.596 0.914 0.00 0.00 +0.336 A ATOM 10 O LIG 1 2.201 1.775 1.080 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 4.101 -0.384 0.123 0.00 0.00 +0.192 A ATOM 12 C LIG 1 5.060 0.640 0.451 0.00 0.00 +0.066 A ATOM 13 C LIG 1 6.221 0.238 -0.193 0.00 0.00 +0.171 A ATOM 14 C LIG 1 7.436 0.921 -0.177 0.00 0.00 +0.069 A ATOM 15 C LIG 1 7.466 2.098 0.568 0.00 0.00 +0.045 A ATOM 16 C LIG 1 6.342 2.545 1.260 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 8.926 3.006 0.647 0.00 0.00 -0.083 Cl ATOM 18 O LIG 1 5.997 -0.932 -0.830 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 5.136 1.823 1.218 0.00 0.00 +0.017 A ATOM 20 N LIG 1 4.704 -1.331 -0.620 0.00 0.00 -0.059 NA ENDBRANCH 7 11 BRANCH 6 21 ATOM 21 C LIG 1 -1.175 -4.588 0.316 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -2.429 -4.075 0.463 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -1.198 -5.309 -0.837 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -1.022 -5.491 1.323 0.00 0.00 -0.166 F ENDBRANCH 6 21 BRANCH 1 25 ATOM 25 C LIG 1 -0.525 0.818 1.474 0.00 0.00 +0.162 C BRANCH 25 31 ATOM 26 C LIG 1 -3.429 1.069 -1.002 0.00 0.00 +0.140 A ATOM 27 C LIG 1 -2.901 1.945 -1.956 0.00 0.00 +0.083 A ATOM 28 CL LIG 1 -3.793 2.388 -3.366 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 -1.628 2.487 -1.778 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -0.868 2.135 -0.660 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -1.367 1.226 0.286 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.654 0.695 0.102 0.00 0.00 +0.052 A BRANCH 26 33 ATOM 33 O LIG 1 -4.665 0.517 -1.215 0.00 0.00 -0.476 OA BRANCH 33 35 ATOM 34 C LIG 1 -6.122 -0.657 0.269 0.00 0.00 +0.064 C ATOM 35 C LIG 1 -5.593 0.712 -0.142 0.00 0.00 +0.278 C BRANCH 35 36 ATOM 36 C LIG 1 -6.736 1.605 -0.617 0.00 0.00 +0.346 C ATOM 37 O LIG 1 -7.921 1.320 -0.681 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 -6.323 2.848 -0.948 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -7.131 3.292 -1.279 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 8