REMARK Name = BDB025654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.229 -0.937 -0.534 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.758 0.368 -0.262 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.615 0.626 -0.177 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.563 -0.397 -0.372 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.072 -1.682 -0.646 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.923 -2.700 -0.853 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.293 -1.957 -0.724 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 3.006 -0.120 -0.291 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.917 -0.960 0.317 0.00 0.00 +0.124 A ATOM 10 N LIG 1 5.247 -0.724 0.407 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 5.721 0.407 -0.136 0.00 0.00 +0.218 A ATOM 12 N LIG 1 4.920 1.292 -0.750 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 3.598 1.012 -0.812 0.00 0.00 +0.124 A BRANCH 11 14 ATOM 14 N LIG 1 7.068 0.687 -0.035 0.00 0.00 -0.295 N ATOM 15 C LIG 1 8.002 -0.407 0.241 0.00 0.00 +0.136 C ATOM 16 C LIG 1 9.084 -0.463 -0.851 0.00 0.00 +0.179 C ATOM 17 O LIG 1 9.839 0.752 -0.988 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 9.095 1.929 -0.631 0.00 0.00 +0.179 C ATOM 19 C LIG 1 7.581 1.792 -0.849 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 4 8 BRANCH 1 22 ATOM 20 C LIG 1 -4.314 -2.747 0.040 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -3.120 -1.923 0.583 0.00 0.00 +0.124 C ATOM 22 N LIG 1 -2.628 -1.152 -0.589 0.00 0.00 -0.327 N ATOM 23 C LIG 1 -3.110 -1.824 -1.813 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -3.776 -3.115 -1.346 0.00 0.00 +0.039 C BRANCH 20 26 ATOM 25 C LIG 1 -5.093 -3.514 2.211 0.00 0.00 +0.104 C ATOM 26 N LIG 1 -4.699 -3.916 0.856 0.00 0.00 -0.304 NA ATOM 27 C LIG 1 -5.793 -4.673 0.239 0.00 0.00 +0.104 C ENDBRANCH 20 26 ENDBRANCH 1 22 BRANCH 2 28 ATOM 28 N LIG 1 -1.758 1.350 -0.095 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.693 0.953 -0.178 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.598 2.701 0.083 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.550 3.332 0.111 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.899 3.421 0.183 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.804 3.312 1.322 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.951 4.019 1.320 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.298 4.898 0.175 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.346 5.529 0.155 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.373 4.948 -0.838 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.599 5.564 -1.612 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.199 4.237 -0.840 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.413 2.442 2.476 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.463 1.128 2.141 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.248 2.592 3.539 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.163 2.699 2.928 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7