REMARK Name = BDB005182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.661 -1.238 -0.276 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.548 0.133 0.431 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.645 1.105 0.046 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.345 1.488 1.191 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.403 2.370 1.161 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.763 2.882 -0.085 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.074 2.511 -1.252 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.077 3.990 -0.196 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.815 0.859 2.304 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.134 0.972 3.255 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.003 1.613 -1.192 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.741 0.041 1.971 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.086 -0.599 2.778 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.134 0.580 0.022 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.662 -0.739 0.021 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.322 -1.841 -0.164 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.086 -2.331 -1.036 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.471 1.746 0.785 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.404 3.036 0.232 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.190 3.204 -0.961 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.948 4.140 0.889 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.857 5.710 0.190 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.574 3.975 2.122 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.648 2.705 2.692 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.100 1.601 2.031 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.686 -0.755 -1.130 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.769 0.075 -0.934 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.901 0.478 -0.009 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.531 -1.439 -2.141 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.888 0.171 -1.895 0.00 0.00 +0.078 C ATOM 31 C LIG 1 5.115 -0.680 -1.490 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.659 0.565 -0.734 0.00 0.00 +0.067 C ATOM 33 C LIG 1 7.151 0.814 -0.879 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.766 1.424 -1.672 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 5.291 0.633 0.666 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.814 -0.067 1.098 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.777 -2.157 0.264 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -4.380 -4.072 0.122 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.149 -3.430 -0.554 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -2.022 -4.474 -0.565 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.526 -3.075 -2.002 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6