REMARK Name = BDB040459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.555 1.447 0.464 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.396 1.472 -0.649 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.602 0.754 -0.657 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -3.558 0.913 -2.093 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.000 -0.030 0.448 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.144 -0.029 1.571 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -2.514 -0.892 3.026 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -0.942 0.692 1.573 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.293 -0.843 0.456 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -4.434 -1.778 -0.744 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -3.484 -2.370 -1.252 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -5.713 -2.002 -1.195 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -5.797 -2.634 -1.980 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -6.892 -1.642 -0.595 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -7.969 -2.055 -1.015 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.784 -0.796 0.650 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.524 0.054 0.631 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.763 2.176 0.459 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.632 0.688 1.096 0.00 0.00 +0.223 C ATOM 20 N LIG 1 1.834 1.265 0.129 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.917 0.959 -0.832 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.535 0.982 2.285 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 4.513 -0.873 1.733 0.00 0.00 +0.025 C ATOM 24 C LIG 1 3.636 -0.370 0.567 0.00 0.00 +0.066 C ATOM 25 C LIG 1 2.795 -1.567 0.071 0.00 0.00 +0.025 C BRANCH 24 26 ATOM 26 C LIG 1 4.559 0.235 -0.504 0.00 0.00 -0.027 A ATOM 27 C LIG 1 5.214 1.453 -0.258 0.00 0.00 +0.063 A ATOM 28 C LIG 1 6.044 1.990 -1.231 0.00 0.00 +0.213 A ATOM 29 F LIG 1 6.650 3.159 -0.978 0.00 0.00 -0.184 F ATOM 30 N LIG 1 6.277 1.413 -2.424 0.00 0.00 -0.228 NA ATOM 31 C LIG 1 5.660 0.236 -2.646 0.00 0.00 +0.114 A ATOM 32 C LIG 1 4.809 -0.382 -1.736 0.00 0.00 +0.024 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5