REMARK Name = BDB055898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.190 -0.493 1.082 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.183 0.574 0.575 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.159 0.083 -0.470 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.462 0.285 -0.013 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.574 -0.059 -0.750 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.349 -0.631 -2.002 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.045 -0.845 -2.483 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.694 -1.088 -2.977 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.441 0.851 1.252 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.252 1.084 1.806 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.934 -0.486 -1.712 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.141 1.044 1.701 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.829 1.491 2.794 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.227 1.683 0.093 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.037 1.587 1.075 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.172 0.289 1.822 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.572 0.525 2.740 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.839 3.058 -0.119 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.269 3.425 -1.406 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -2.124 2.552 -2.417 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.851 4.669 -1.652 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -3.377 5.095 -3.236 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -3.017 5.577 -0.610 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.604 5.232 0.676 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.023 3.983 0.920 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.316 1.611 0.331 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.291 0.870 0.966 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.930 0.214 1.657 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.518 2.259 -0.690 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.596 0.646 0.379 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.554 -0.394 -0.756 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 4.888 -0.760 -1.269 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 4.785 -1.938 -2.160 0.00 0.00 +0.112 C ATOM 34 C LIG 1 6.148 -2.306 -2.765 0.00 0.00 +0.175 C ATOM 35 O LIG 1 6.696 -1.210 -3.508 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.845 -0.068 -2.654 0.00 0.00 +0.175 C ATOM 37 C LIG 1 5.500 0.350 -2.036 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.809 -1.623 1.932 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 0.333 -2.529 3.034 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -0.925 -2.873 2.223 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -1.773 -3.862 3.052 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -0.508 -3.573 0.918 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 7