REMARK Name = BDB002261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.302 1.519 -0.085 0.00 0.00 -0.228 N ATOM 2 C LIG 1 -1.530 0.299 -0.742 0.00 0.00 +0.337 A ATOM 3 O LIG 1 -0.728 -0.641 -0.719 0.00 0.00 -0.246 OA ATOM 4 N LIG 1 -2.713 0.173 -1.475 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -3.633 1.244 -1.627 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -3.377 2.457 -1.002 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -4.261 3.543 -1.138 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -5.414 3.421 -1.906 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -5.687 2.214 -2.535 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.805 1.136 -2.397 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -2.177 2.609 -0.165 0.00 0.00 +0.269 A ATOM 12 O LIG 1 -2.059 3.674 0.442 0.00 0.00 -0.266 OA ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 2.242 1.938 2.308 0.00 0.00 -0.038 A ATOM 14 C LIG 1 1.547 0.726 2.268 0.00 0.00 +0.006 A ATOM 15 C LIG 1 0.393 0.591 1.487 0.00 0.00 +0.027 A ATOM 16 C LIG 1 -0.107 1.660 0.727 0.00 0.00 +0.054 A ATOM 17 C LIG 1 0.594 2.876 0.789 0.00 0.00 +0.027 A ATOM 18 C LIG 1 1.750 3.016 1.568 0.00 0.00 +0.006 A BRANCH 13 19 ATOM 19 C LIG 1 3.499 2.074 3.134 0.00 0.00 +0.130 C BRANCH 19 21 ATOM 20 O LIG 1 5.101 0.303 3.449 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 4.608 1.134 2.692 0.00 0.00 +0.217 C ATOM 22 N LIG 1 5.024 1.317 1.390 0.00 0.00 -0.313 N ATOM 23 H LIG 1 4.463 1.908 0.787 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 5.997 0.444 0.760 0.00 0.00 +0.135 C BRANCH 24 25 ATOM 25 C LIG 1 5.364 -0.782 0.097 0.00 0.00 +0.135 C ATOM 26 O LIG 1 6.322 -1.424 -0.771 0.00 0.00 -0.375 OA ATOM 27 C LIG 1 6.180 -2.845 -0.629 0.00 0.00 +0.160 C ATOM 28 C LIG 1 4.929 -3.086 0.189 0.00 0.00 +0.031 C ATOM 29 C LIG 1 4.889 -1.857 1.062 0.00 0.00 +0.035 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 1 16 BRANCH 4 30 ATOM 30 C LIG 1 -2.962 -1.118 -2.143 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 C LIG 1 -4.006 -1.982 -1.457 0.00 0.00 -0.009 A ATOM 32 C LIG 1 -4.910 -2.778 -2.183 0.00 0.00 +0.046 A ATOM 33 CL LIG 1 -4.924 -2.813 -3.912 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -5.842 -3.587 -1.524 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.877 -3.631 -0.133 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -4.973 -2.874 0.603 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.041 -2.065 -0.052 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7