REMARK Name = BDB058959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.620 0.085 -0.187 0.00 0.00 +0.111 A ATOM 2 C LIG 1 -1.956 1.278 -0.800 0.00 0.00 +0.180 A ATOM 3 O LIG 1 -3.208 1.174 -1.325 0.00 0.00 -0.353 OA ATOM 4 N LIG 1 -3.737 -0.065 -1.036 0.00 0.00 -0.077 NA ATOM 5 C LIG 1 -2.803 -0.706 -0.323 0.00 0.00 +0.128 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -3.053 -2.058 0.163 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -2.807 -3.173 -0.669 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -3.074 -4.465 -0.175 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.564 -4.652 1.117 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.799 -3.551 1.935 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -3.548 -2.260 1.465 0.00 0.00 +0.051 A ATOM 12 CL LIG 1 -3.875 -0.945 2.545 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 C LIG 1 -2.279 -3.011 -2.074 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -3.195 -2.492 -2.933 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -1.184 -2.201 -2.146 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -1.883 -4.191 -2.634 0.00 0.00 -0.166 F ENDBRANCH 7 13 ENDBRANCH 5 6 BRANCH 2 17 ATOM 17 C LIG 1 -1.325 2.574 -0.991 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -1.318 3.181 -2.254 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -0.681 4.409 -2.447 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -0.051 5.043 -1.379 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.061 4.455 -0.116 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -0.698 3.228 0.079 0.00 0.00 +0.011 A ENDBRANCH 2 17 BRANCH 1 25 ATOM 23 N LIG 1 0.752 0.339 -0.017 0.00 0.00 -0.281 N ATOM 24 H LIG 1 0.628 0.947 -0.816 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -0.377 -0.304 0.461 0.00 0.00 +0.254 C ATOM 26 O LIG 1 -0.376 -1.173 1.324 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 4.787 0.086 1.236 0.00 0.00 +0.094 A ATOM 28 C LIG 1 4.398 0.883 0.162 0.00 0.00 +0.139 A ATOM 29 F LIG 1 5.278 1.631 -0.518 0.00 0.00 -0.205 F ATOM 30 C LIG 1 3.059 0.947 -0.233 0.00 0.00 +0.062 A ATOM 31 C LIG 1 2.079 0.212 0.444 0.00 0.00 +0.036 A ATOM 32 C LIG 1 2.463 -0.579 1.529 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.807 -0.641 1.923 0.00 0.00 +0.019 A BRANCH 27 35 ATOM 34 O LIG 1 6.531 -0.523 2.758 0.00 0.00 -0.245 OA ATOM 35 C LIG 1 6.185 -0.023 1.702 0.00 0.00 +0.340 C BRANCH 35 36 ATOM 36 O LIG 1 7.088 0.451 0.833 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 7.953 0.302 1.267 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 23 31 ENDBRANCH 1 25 TORSDOF 7