REMARK Name = BDB016825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.356 0.748 0.491 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.391 -0.074 -0.530 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.764 0.371 -0.256 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.855 1.262 0.763 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -3.140 1.625 0.998 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 -3.837 0.938 0.103 0.00 0.00 +0.114 A ATOM 7 N LIG 1 -3.023 0.151 -0.694 0.00 0.00 -0.332 N ATOM 8 C LIG 1 -3.451 -0.731 -1.746 0.00 0.00 +0.150 C ATOM 9 C LIG 1 -0.542 1.542 1.286 0.00 0.00 +0.272 C ATOM 10 O LIG 1 -0.289 2.310 2.201 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 11 C LIG 1 3.943 0.034 -0.310 0.00 0.00 +0.166 A ATOM 12 C LIG 1 4.596 0.739 0.740 0.00 0.00 +0.203 A ATOM 13 N LIG 1 3.795 1.417 1.639 0.00 0.00 -0.282 N ATOM 14 C LIG 1 4.667 2.005 2.531 0.00 0.00 +0.135 A ATOM 15 N LIG 1 5.904 1.700 2.194 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 4.250 2.841 3.678 0.00 0.00 +0.088 C ATOM 17 C LIG 1 2.404 1.438 1.577 0.00 0.00 +0.118 A ATOM 18 C LIG 1 1.750 0.776 0.599 0.00 0.00 +0.058 A ATOM 19 N LIG 1 5.860 0.907 1.071 0.00 0.00 -0.126 NA ATOM 20 C LIG 1 2.591 0.062 -0.378 0.00 0.00 +0.074 A BRANCH 11 22 ATOM 21 C LIG 1 4.260 -1.416 -2.194 0.00 0.00 +0.277 C ATOM 22 O LIG 1 4.807 -0.608 -1.163 0.00 0.00 -0.491 OA ENDBRANCH 11 22 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 -0.233 -1.576 -0.362 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -0.262 -2.189 0.903 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.129 -3.575 1.029 0.00 0.00 +0.020 A ATOM 26 C LIG 1 0.027 -4.361 -0.109 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 0.188 -6.067 0.044 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 0.049 -3.776 -1.372 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.084 -2.391 -1.499 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 6 30 ATOM 30 C LIG 1 -5.389 1.017 0.007 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.011 1.853 -1.082 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -6.073 2.317 0.344 0.00 0.00 +0.012 C ENDBRANCH 6 30 TORSDOF 4