REMARK Name = BDB019277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.115 0.587 0.141 0.00 0.00 +0.073 A ATOM 2 C LIG 1 5.064 0.754 1.071 0.00 0.00 +0.096 A ATOM 3 C LIG 1 3.825 0.198 0.709 0.00 0.00 +0.102 A ATOM 4 N LIG 1 2.632 0.192 1.413 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 1.795 -0.445 0.640 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.378 -0.848 0.713 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.619 0.317 0.598 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.738 -0.288 -0.287 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.699 0.724 -0.863 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.988 0.450 -0.400 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.082 1.213 -0.749 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.852 2.295 -1.599 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.563 2.588 -2.078 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.176 3.289 -2.077 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.980 -0.669 0.421 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.787 -1.079 0.867 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.471 1.796 -1.709 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -0.949 -1.025 -1.299 0.00 0.00 -0.279 NA ATOM 19 C LIG 1 -2.701 -1.204 0.541 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.410 -2.200 1.187 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.179 -1.665 -0.612 0.00 0.00 +0.089 C ATOM 22 C LIG 1 1.511 -1.574 -1.404 0.00 0.00 +0.143 C ATOM 23 N LIG 1 2.386 -0.853 -0.510 0.00 0.00 -0.326 N ATOM 24 C LIG 1 3.680 -0.462 -0.522 0.00 0.00 +0.069 A ATOM 25 C LIG 1 4.712 -0.618 -1.445 0.00 0.00 +0.029 A ATOM 26 C LIG 1 5.947 -0.082 -1.084 0.00 0.00 +0.017 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -1.055 0.974 1.898 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.267 2.363 1.920 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.068 3.072 0.797 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.684 3.019 3.079 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.950 4.721 3.077 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.897 2.295 4.249 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.694 0.916 4.250 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.279 0.261 3.085 0.00 0.00 +0.007 A ENDBRANCH 7 27 BRANCH 2 35 ATOM 35 C LIG 1 5.277 1.466 2.373 0.00 0.00 +0.420 C ATOM 36 F LIG 1 5.885 0.691 3.311 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.051 2.581 2.233 0.00 0.00 -0.166 F ATOM 38 F LIG 1 4.133 1.921 2.957 0.00 0.00 -0.166 F ENDBRANCH 2 35 BRANCH 1 40 ATOM 39 O LIG 1 8.110 0.678 1.411 0.00 0.00 -0.245 OA ATOM 40 C LIG 1 7.470 1.078 0.460 0.00 0.00 +0.337 C BRANCH 40 41 ATOM 41 O LIG 1 7.894 2.002 -0.425 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 7.220 2.302 -1.064 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 1 40 BRANCH 18 43 ATOM 43 C LIG 1 -1.609 -1.786 -2.346 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -2.377 -2.999 -1.922 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -3.887 -3.022 -1.961 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -3.104 -3.806 -2.972 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 18 43 TORSDOF 6