REMARK Name = BDB007353 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.034 -0.819 -0.272 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.559 0.564 -0.828 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.451 1.685 -0.289 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.050 2.356 -1.355 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.913 3.420 -1.190 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.182 3.822 0.118 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.596 3.153 1.204 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.856 3.540 2.461 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.244 5.151 0.386 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.634 1.806 -2.552 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.886 2.138 -3.472 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.728 2.076 1.012 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.715 0.782 -2.358 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.129 0.214 -3.264 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.055 0.634 -0.440 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -0.993 -0.264 0.805 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -1.879 -1.384 0.429 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -2.131 -1.954 1.235 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.451 2.029 -0.405 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.341 2.807 0.752 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -0.748 2.309 1.929 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.201 4.095 0.715 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 0.320 5.031 2.158 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 0.648 4.633 -0.488 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.550 3.879 -1.653 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.009 2.591 -1.612 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 0.438 -0.756 1.096 0.00 0.00 +0.231 C ATOM 28 N LIG 1 1.153 0.100 1.913 0.00 0.00 -0.314 N ATOM 29 H LIG 1 0.693 0.907 2.317 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 0.916 -1.790 0.640 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.545 -0.129 2.252 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 C LIG 1 3.470 0.231 1.090 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C LIG 1 4.950 0.286 1.496 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 N LIG 1 5.409 -0.904 2.224 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 5.514 -2.095 1.365 0.00 0.00 +0.084 C ATOM 36 C LIG 1 6.887 -2.020 0.708 0.00 0.00 +0.017 C ATOM 37 C LIG 1 7.705 -1.092 1.596 0.00 0.00 +0.017 C ATOM 38 C LIG 1 6.775 -0.727 2.742 0.00 0.00 +0.084 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -3.773 -1.780 -1.238 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -3.033 -4.160 -0.623 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.124 -3.107 -1.746 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.060 -3.686 -2.835 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -1.741 -2.915 -2.383 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 8