REMARK Name = BDB043725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.118 1.125 1.856 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.470 -0.209 1.745 0.00 0.00 +0.086 A ATOM 3 N LIG 1 -1.438 -0.460 0.372 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.183 0.748 -0.270 0.00 0.00 +0.119 A ATOM 5 N LIG 1 -0.911 1.684 0.622 0.00 0.00 -0.226 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -1.859 -1.188 2.761 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -0.944 -1.610 3.736 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -1.322 -2.554 4.693 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -0.172 -3.076 5.863 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.615 -3.073 4.686 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -2.994 -3.986 5.592 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.538 -2.652 3.735 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.162 -1.709 2.776 0.00 0.00 +0.013 A ENDBRANCH 2 6 BRANCH 3 14 ATOM 14 C LIG 1 -1.591 -1.732 -0.216 0.00 0.00 +0.089 A ATOM 15 C LIG 1 -2.819 -2.028 -0.817 0.00 0.00 +0.166 A ATOM 16 F LIG 1 -3.811 -1.124 -0.792 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -3.025 -3.269 -1.411 0.00 0.00 +0.078 A ATOM 18 CL LIG 1 -4.530 -3.643 -2.157 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -2.007 -4.219 -1.404 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -0.786 -3.931 -0.785 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -0.557 -2.689 -0.164 0.00 0.00 -0.012 A BRANCH 21 22 ATOM 22 C LIG 1 0.793 -2.450 0.480 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 1.819 -1.817 -0.444 0.00 0.00 +0.218 C ATOM 24 N LIG 1 2.453 -0.714 0.093 0.00 0.00 -0.312 N ATOM 25 H LIG 1 2.019 -0.240 0.876 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 2.079 -2.276 -1.552 0.00 0.00 -0.275 OA BRANCH 24 27 ATOM 27 C LIG 1 3.470 0.025 -0.645 0.00 0.00 +0.073 C ATOM 28 C LIG 1 4.434 0.715 0.321 0.00 0.00 +0.022 C ATOM 29 C LIG 1 5.582 1.406 -0.421 0.00 0.00 +0.002 C ATOM 30 C LIG 1 5.198 1.903 -1.815 0.00 0.00 +0.000 C ATOM 31 C LIG 1 3.718 2.248 -1.907 0.00 0.00 +0.002 C ATOM 32 C LIG 1 2.830 1.038 -1.606 0.00 0.00 +0.022 C ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 14 BRANCH 4 33 ATOM 33 C LIG 1 -1.212 1.052 -1.752 0.00 0.00 +0.056 C ATOM 34 C LIG 1 -0.654 -0.009 -2.698 0.00 0.00 +0.011 C ATOM 35 C LIG 1 -0.500 0.541 -4.120 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -1.594 1.538 -4.510 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.865 1.349 -3.692 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -2.607 1.532 -2.193 0.00 0.00 +0.011 C ENDBRANCH 4 33 BRANCH 1 41 ATOM 39 C LIG 1 -0.661 3.554 4.540 0.00 0.00 +0.305 A ATOM 40 O LIG 1 -0.650 3.286 3.208 0.00 0.00 -0.403 OA ATOM 41 C LIG 1 -0.985 1.952 3.181 0.00 0.00 +0.270 A ATOM 42 N LIG 1 -1.160 1.465 4.396 0.00 0.00 -0.104 NA ATOM 43 N LIG 1 -0.944 2.506 5.276 0.00 0.00 -0.092 NA BRANCH 39 44 ATOM 44 N LIG 1 -0.362 4.805 4.901 0.00 0.00 -0.312 N ATOM 45 H LIG 1 0.141 5.367 4.227 0.00 0.00 +0.147 HD ATOM 46 H LIG 1 -0.056 4.932 5.859 0.00 0.00 +0.147 HD ENDBRANCH 39 44 ENDBRANCH 1 41 TORSDOF 8