REMARK Name = BDB004516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.539 -1.331 0.998 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.386 -0.314 0.202 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -0.347 0.684 -0.391 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.529 2.059 0.268 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -0.763 3.020 -0.715 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -0.973 4.354 -0.430 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.950 4.726 0.912 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.731 3.778 1.925 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -1.203 6.375 1.339 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -0.773 2.431 -1.963 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.962 2.902 -2.836 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.522 2.431 1.607 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -0.579 1.061 -1.888 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.602 0.318 -2.855 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 1.054 0.018 -0.142 0.00 0.00 +0.041 C ATOM 16 C LIG 1 2.216 1.020 0.069 0.00 0.00 +0.042 C ATOM 17 C LIG 1 3.570 0.347 0.308 0.00 0.00 +0.109 C ATOM 18 N LIG 1 3.896 -0.646 -0.710 0.00 0.00 -0.302 N ATOM 19 C LIG 1 5.206 -1.033 -0.991 0.00 0.00 +0.212 C ATOM 20 O LIG 1 5.484 -2.071 -1.592 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 6.308 -0.104 -0.546 0.00 0.00 +0.109 C ATOM 22 C LIG 1 2.846 -1.619 -0.992 0.00 0.00 +0.109 C ATOM 23 C LIG 1 1.508 -0.942 -1.276 0.00 0.00 +0.042 C ATOM 24 N LIG 1 0.840 -0.784 1.087 0.00 0.00 -0.298 NA ATOM 25 H LIG 1 0.876 -0.190 1.923 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 26 ATOM 26 C LIG 1 -2.422 -0.899 -0.747 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -3.617 -0.186 -0.955 0.00 0.00 +0.145 A ATOM 28 F LIG 1 -3.800 0.975 -0.305 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -4.608 -0.655 -1.818 0.00 0.00 +0.076 A ATOM 30 CL LIG 1 -6.064 0.235 -2.048 0.00 0.00 -0.081 Cl ATOM 31 C LIG 1 -4.421 -1.852 -2.501 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -3.239 -2.569 -2.322 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.246 -2.096 -1.456 0.00 0.00 +0.007 A ENDBRANCH 2 26 BRANCH 1 37 ATOM 34 C LIG 1 -2.869 -2.566 3.754 0.00 0.00 +0.128 C ATOM 35 N LIG 1 -2.157 -2.383 2.515 0.00 0.00 -0.317 N ATOM 36 H LIG 1 -2.562 -2.768 1.670 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 -1.113 -1.488 2.420 0.00 0.00 +0.230 C ATOM 38 O LIG 1 -0.694 -0.827 3.369 0.00 0.00 -0.274 OA ENDBRANCH 1 37 TORSDOF 2