REMARK Name = BDB041726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.297 -0.418 -1.889 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -0.613 -0.718 -0.675 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.084 -0.781 -1.165 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.788 -1.760 -0.893 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.563 0.339 -1.880 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.579 1.133 -2.501 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.698 2.332 -3.207 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.606 2.521 -4.003 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 0.294 1.647 -3.553 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.247 0.775 -2.595 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.447 0.973 -0.179 0.00 0.00 -0.030 A ATOM 12 C LIG 1 2.107 0.785 -0.547 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.746 -0.117 -1.560 0.00 0.00 -0.037 A ATOM 14 C LIG 1 2.770 -0.779 -2.256 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.109 -0.569 -1.925 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.446 0.294 -0.883 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.784 1.855 0.992 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.522 1.921 3.418 0.00 0.00 +0.237 C ATOM 19 N LIG 1 3.244 1.323 2.222 0.00 0.00 -0.308 N ATOM 20 H LIG 1 2.656 0.497 2.175 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.263 2.890 3.545 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 1.792 0.568 4.649 0.00 0.00 +0.013 C ATOM 23 C LIG 1 2.907 1.308 4.622 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 24 ATOM 24 C LIG 1 -2.674 3.361 -3.118 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -3.452 3.516 -1.964 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -4.394 4.545 -1.888 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.549 5.432 -2.952 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.750 5.307 -4.087 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.806 4.281 -4.168 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 -0.289 -1.991 -0.017 0.00 0.00 -0.299 N ATOM 31 H LIG 1 -0.946 -2.746 -0.194 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 0.487 -2.047 1.118 0.00 0.00 +0.245 C ATOM 33 O LIG 1 1.006 -1.063 1.635 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 0.652 -3.389 1.747 0.00 0.00 +0.037 A ATOM 35 C LIG 1 1.022 -3.449 3.099 0.00 0.00 +0.025 A ATOM 36 C LIG 1 1.205 -4.684 3.741 0.00 0.00 +0.056 A ATOM 37 C LIG 1 1.025 -5.864 3.002 0.00 0.00 +0.012 A ATOM 38 C LIG 1 0.672 -5.810 1.653 0.00 0.00 +0.001 A ATOM 39 C LIG 1 0.491 -4.577 1.023 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 1.633 -4.745 5.186 0.00 0.00 +0.417 C ATOM 41 F LIG 1 1.085 -5.797 5.856 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.290 -3.634 5.896 0.00 0.00 -0.166 F ATOM 43 F LIG 1 2.981 -4.876 5.320 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 -3.957 0.286 -2.340 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -4.978 0.388 -1.212 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 9