REMARK Name = BDB035754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.765 1.179 -0.933 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.239 0.477 0.157 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.752 -0.342 0.898 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.149 0.924 0.326 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.083 0.507 1.256 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.362 1.083 1.212 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.640 2.076 0.242 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.675 2.492 -0.697 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.422 1.890 -0.633 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.208 2.120 -1.475 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.251 -0.111 -1.536 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -2.941 0.025 -1.039 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.073 1.042 -1.474 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.537 1.922 -2.459 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.833 1.805 -2.962 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.385 2.916 -4.155 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.688 0.808 -2.502 0.00 0.00 +0.024 A BRANCH 11 18 ATOM 18 C LIG 1 -5.221 -1.192 -1.058 0.00 0.00 +0.094 C BRANCH 18 21 ATOM 19 C LIG 1 -4.974 0.817 1.467 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -6.146 0.157 0.957 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -6.279 -0.696 -0.113 0.00 0.00 +0.141 A ATOM 22 N LIG 1 -7.554 -1.033 -0.208 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -8.250 -0.414 0.796 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -7.395 0.296 1.488 0.00 0.00 +0.224 A ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -4.522 -2.483 -0.629 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -4.051 -2.761 0.812 0.00 0.00 +0.166 C ATOM 27 O LIG 1 -4.588 -4.109 0.745 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -5.415 -3.716 -0.384 0.00 0.00 +0.166 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 2.978 3.542 -1.732 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.124 4.600 -1.652 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.232 4.060 -1.642 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.854 3.062 -3.000 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 4.424 0.665 2.209 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 4.806 -0.742 2.098 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 4.005 -1.313 1.837 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 6.020 -0.985 1.309 0.00 0.00 +0.017 C ATOM 37 C LIG 1 6.480 -2.437 1.646 0.00 0.00 +0.022 C ATOM 38 C LIG 1 7.909 -1.876 1.810 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.269 -0.502 2.099 0.00 0.00 +0.022 C ATOM 40 C LIG 1 5.913 -0.671 -0.170 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8