REMARK Name = BDB006748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.467 -0.720 0.455 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.861 0.717 0.046 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -3.428 0.686 -0.128 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -3.830 -0.668 0.566 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -2.678 -1.560 0.346 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -2.705 -1.943 -0.608 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.243 1.807 0.925 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.808 2.997 0.310 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.952 3.126 -1.019 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.231 4.032 1.046 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 0.314 5.466 0.265 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.085 3.905 2.423 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.520 2.741 3.057 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.095 1.702 2.316 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -3.938 0.611 -1.600 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -5.328 0.699 -1.839 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -6.173 0.807 -0.804 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -5.880 0.639 -3.116 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -5.042 0.469 -4.206 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.700 0.387 -5.792 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.669 0.348 -4.016 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.122 0.411 -2.726 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 0.877 -0.742 -0.183 0.00 0.00 -0.281 N ATOM 24 H LIG 1 0.963 -0.115 0.613 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -0.371 -1.243 -0.497 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -0.652 -1.962 -1.452 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 3.210 -0.214 -0.380 0.00 0.00 +0.142 A ATOM 28 C LIG 1 2.097 -0.938 -0.863 0.00 0.00 +0.076 A ATOM 29 C LIG 1 2.246 -1.785 -1.961 0.00 0.00 +0.028 A ATOM 30 C LIG 1 3.494 -1.921 -2.576 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.603 -1.218 -2.092 0.00 0.00 +0.063 A ATOM 32 C LIG 1 4.458 -0.359 -0.993 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 3.978 1.517 1.074 0.00 0.00 +0.277 C ATOM 34 O LIG 1 2.952 0.604 0.698 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 5.906 -1.400 -2.786 0.00 0.00 +0.342 C ATOM 36 O LIG 1 6.024 -1.931 -3.878 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 6.915 -0.918 -2.026 0.00 0.00 -0.424 OA BRANCH 37 38 ATOM 38 C LIG 1 8.184 -0.988 -2.673 0.00 0.00 +0.473 C BRANCH 38 39 ATOM 39 O LIG 1 9.223 -0.516 -1.806 0.00 0.00 -0.427 OA BRANCH 39 40 ATOM 40 C LIG 1 9.252 0.832 -1.653 0.00 0.00 +0.307 C ATOM 41 O LIG 1 8.487 1.630 -2.176 0.00 0.00 -0.251 OA ATOM 42 C LIG 1 10.368 1.217 -0.731 0.00 0.00 +0.136 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 43 ATOM 43 C LIG 1 -4.037 1.871 0.534 0.00 0.00 +0.076 C ATOM 44 N LIG 1 -4.491 2.799 1.067 0.00 0.00 -0.196 NA ENDBRANCH 3 43 BRANCH 4 45 ATOM 45 C LIG 1 -4.207 -0.579 2.069 0.00 0.00 +0.026 C BRANCH 45 46 ATOM 46 C LIG 1 -4.628 -1.886 2.811 0.00 0.00 -0.036 C ATOM 47 C LIG 1 -5.729 -2.640 2.048 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -3.440 -2.831 3.057 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -5.189 -1.475 4.191 0.00 0.00 +0.010 C ENDBRANCH 45 46 ENDBRANCH 4 45 TORSDOF 13