REMARK Name = BDB007344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.735 0.553 -0.560 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.947 -0.120 0.577 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.672 -1.263 1.266 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -1.703 -1.033 2.643 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.289 -1.901 3.541 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.885 -3.045 3.017 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.897 -3.288 1.633 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.636 -4.173 4.079 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.114 0.183 2.933 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.042 0.603 3.849 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.296 -2.387 0.746 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.689 0.830 1.784 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.172 1.933 1.763 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.437 -0.422 -0.057 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.564 0.609 -1.206 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.742 1.306 -1.341 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.614 2.246 -0.935 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.670 -1.854 -0.525 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.430 -2.720 0.278 0.00 0.00 +0.145 A ATOM 20 F LIG 1 1.953 -2.254 1.423 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.655 -4.046 -0.096 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.595 -5.089 0.900 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.121 -4.533 -1.286 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.362 -3.690 -2.098 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.136 -2.363 -1.721 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.688 1.639 -0.947 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.950 1.084 -0.826 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.030 0.079 -0.744 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.480 2.849 -0.891 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.087 1.898 -0.411 0.00 0.00 +0.075 C ATOM 31 C LIG 1 5.413 1.201 -0.731 0.00 0.00 +0.053 C ATOM 32 C LIG 1 5.859 0.518 0.568 0.00 0.00 +0.116 C ATOM 33 C LIG 1 4.769 0.795 1.600 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.115 2.079 1.106 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 7.080 1.093 1.020 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 7.764 0.892 0.358 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.926 1.422 -0.099 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -4.630 0.641 -1.833 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.962 1.861 -1.176 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.339 2.744 -2.268 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -5.057 2.684 -0.463 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6