REMARK Name = BDB041158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.783 -2.721 -0.821 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.051 -2.982 -1.478 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.475 -1.591 -1.249 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -1.447 -1.157 -2.569 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -2.163 -0.046 -2.975 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.913 0.104 -4.357 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -1.059 -0.920 -4.705 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -2.927 0.686 -2.137 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -2.906 0.224 -0.869 0.00 0.00 +0.169 A ATOM 10 O LIG 1 -0.766 -1.694 -3.623 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.241 -0.862 -0.402 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -3.724 0.938 0.093 0.00 0.00 +0.102 A ATOM 13 C LIG 1 -5.106 0.770 0.161 0.00 0.00 +0.062 A ATOM 14 N LIG 1 -5.859 1.455 1.063 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -5.220 2.287 1.894 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -3.906 2.518 1.915 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 -3.185 1.833 1.004 0.00 0.00 +0.229 A BRANCH 13 18 ATOM 18 C LIG 1 -5.848 -0.169 -0.776 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -5.686 -1.667 -0.631 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -6.985 -1.021 -0.256 0.00 0.00 +0.010 C ENDBRANCH 13 18 BRANCH 17 21 ATOM 21 O LIG 1 -1.817 2.046 0.957 0.00 0.00 -0.479 OA ATOM 22 C LIG 1 -1.346 2.979 1.925 0.00 0.00 +0.279 C ENDBRANCH 17 21 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.321 -2.718 0.559 0.00 0.00 +0.142 C BRANCH 23 25 ATOM 24 C LIG 1 2.154 -2.177 0.251 0.00 0.00 +0.125 A ATOM 25 C LIG 1 0.883 -1.817 0.739 0.00 0.00 +0.011 A ATOM 26 C LIG 1 0.724 -0.588 1.400 0.00 0.00 +0.009 A ATOM 27 C LIG 1 1.807 0.272 1.571 0.00 0.00 +0.012 A ATOM 28 C LIG 1 3.065 -0.070 1.068 0.00 0.00 +0.021 A ATOM 29 C LIG 1 3.234 -1.303 0.422 0.00 0.00 +0.057 A BRANCH 28 30 ATOM 30 C LIG 1 4.182 0.859 1.240 0.00 0.00 +0.141 A ATOM 31 N LIG 1 4.952 1.377 0.221 0.00 0.00 -0.333 N ATOM 32 C LIG 1 4.769 1.167 -1.196 0.00 0.00 +0.150 C ATOM 33 C LIG 1 5.899 2.196 0.773 0.00 0.00 +0.119 A ATOM 34 C LIG 1 5.661 2.186 2.135 0.00 0.00 +0.162 A ATOM 35 N LIG 1 4.575 1.361 2.397 0.00 0.00 -0.224 NA BRANCH 34 36 ATOM 36 C LIG 1 6.388 2.928 3.219 0.00 0.00 +0.436 C ATOM 37 F LIG 1 5.709 4.033 3.626 0.00 0.00 -0.164 F ATOM 38 F LIG 1 7.610 3.362 2.798 0.00 0.00 -0.164 F ATOM 39 F LIG 1 6.611 2.167 4.322 0.00 0.00 -0.164 F ENDBRANCH 34 36 ENDBRANCH 28 30 BRANCH 24 41 ATOM 40 C LIG 1 3.521 -3.881 -0.712 0.00 0.00 +0.277 C ATOM 41 O LIG 1 2.226 -3.386 -0.393 0.00 0.00 -0.495 OA ENDBRANCH 24 41 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9