REMARK Name = BDB022835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.211 -0.950 -2.404 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.309 -0.013 -1.184 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.088 1.286 -1.495 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.580 0.910 -1.443 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.648 -0.345 -0.549 0.00 0.00 +0.119 C ATOM 6 C LIG 1 -1.202 -0.620 -0.084 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.657 -0.221 0.497 0.00 0.00 -0.339 N ATOM 8 C LIG 1 -4.993 -0.547 0.335 0.00 0.00 +0.090 A ATOM 9 C LIG 1 -5.637 -0.334 1.560 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -7.017 -0.618 1.682 0.00 0.00 +0.126 A ATOM 11 N LIG 1 -7.702 -1.087 0.614 0.00 0.00 -0.237 NA ATOM 12 C LIG 1 -7.059 -1.254 -0.563 0.00 0.00 +0.153 A ATOM 13 C LIG 1 -4.654 0.188 2.446 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -5.715 -1.002 -0.767 0.00 0.00 +0.165 A ATOM 15 F LIG 1 -5.156 -1.163 -1.973 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -3.463 0.275 1.761 0.00 0.00 +0.087 A BRANCH 10 17 ATOM 17 N LIG 1 -7.730 -0.453 2.859 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -7.189 -0.580 3.702 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -8.608 -0.958 2.809 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 -0.729 1.858 -2.743 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -1.407 1.543 -3.377 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -3.039 0.627 -2.774 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -3.960 0.308 -2.704 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 1.110 0.334 -0.665 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 1.943 -0.871 -0.210 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 3.254 -0.439 0.402 0.00 0.00 -0.045 A ATOM 27 C LIG 1 4.359 -0.154 -0.418 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.579 0.260 0.102 0.00 0.00 +0.073 A ATOM 29 C LIG 1 5.693 0.399 1.500 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.922 0.818 2.022 0.00 0.00 +0.033 A ATOM 31 C LIG 1 7.978 1.081 1.157 0.00 0.00 +0.081 A ATOM 32 C LIG 1 7.781 0.911 -0.215 0.00 0.00 +0.135 A ATOM 33 CL LIG 1 9.493 1.583 1.810 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 4.595 0.125 2.332 0.00 0.00 +0.010 A ATOM 35 N LIG 1 6.603 0.511 -0.735 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 3.382 -0.290 1.784 0.00 0.00 +0.004 A BRANCH 32 37 ATOM 37 N LIG 1 8.776 1.194 -1.153 0.00 0.00 -0.342 N ATOM 38 H LIG 1 9.658 0.756 -0.913 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 8.427 0.922 -2.067 0.00 0.00 +0.144 HD ENDBRANCH 32 37 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8