REMARK Name = BDB044796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.666 -1.273 0.610 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -1.553 0.024 0.733 0.00 0.00 +0.101 C ATOM 3 C LIG 1 -3.023 -0.043 0.351 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.810 0.295 1.454 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.188 0.354 1.414 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.798 0.086 0.192 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.034 -0.213 -0.946 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.514 0.145 0.068 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.008 0.598 2.537 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.330 0.905 3.444 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.636 -0.266 -0.873 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.661 0.493 2.224 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.759 0.752 3.006 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.768 1.059 -0.113 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.696 0.710 0.186 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.730 -0.715 0.615 0.00 0.00 -0.298 NA ATOM 17 H LIG 1 1.355 -1.250 0.010 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.157 2.525 0.036 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.018 3.105 -0.912 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -2.470 2.358 -1.933 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.417 4.439 -0.815 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -3.483 5.124 -1.981 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.958 5.228 0.236 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.103 4.675 1.187 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.706 3.337 1.088 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.631 0.909 -1.024 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.892 0.372 -0.813 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.131 0.198 0.159 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.302 1.485 -2.055 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.987 0.618 -1.731 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.891 -0.602 -1.903 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.609 -1.025 -0.616 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.394 0.068 -0.133 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.203 0.065 -0.686 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.536 -2.226 -0.841 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 7.591 -1.845 -1.726 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.163 -2.626 -1.835 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 38 C LIG 1 -2.034 -2.744 2.332 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -0.684 -2.267 1.809 0.00 0.00 +0.020 C ENDBRANCH 1 39 BRANCH 1 40 ATOM 40 C LIG 1 -0.776 -2.043 -0.757 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -1.843 -3.122 -0.898 0.00 0.00 +0.006 C ENDBRANCH 1 40 TORSDOF 10