REMARK Name = BDB005900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.030 1.477 -1.037 0.00 0.00 +0.233 A ATOM 2 N LIG 1 0.904 0.468 -0.055 0.00 0.00 -0.303 N ATOM 3 C LIG 1 1.586 -0.666 -0.529 0.00 0.00 +0.097 A ATOM 4 C LIG 1 2.058 -0.255 -1.781 0.00 0.00 +0.095 A ATOM 5 C LIG 1 2.789 -1.093 -2.625 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.021 -2.361 -2.159 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.584 -2.786 -0.959 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.874 -1.982 -0.116 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.718 1.022 -2.061 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.777 -3.361 -2.951 0.00 0.00 +0.201 A ATOM 11 N LIG 1 4.378 -3.037 -4.108 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.446 -2.159 -4.590 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.976 -4.150 -4.560 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.632 -4.234 -5.586 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.728 -5.169 -3.679 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.937 -4.604 -2.631 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.542 -2.665 1.118 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.420 -3.499 1.219 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.179 -4.199 2.397 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.213 -5.191 2.550 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.081 -4.071 3.441 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.199 -3.309 3.376 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.415 -2.655 2.208 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 2 24 ATOM 24 C LIG 1 0.077 0.629 1.149 0.00 0.00 +0.091 C ATOM 25 C LIG 1 0.560 -0.016 2.446 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 -1.445 0.459 0.850 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -2.318 1.028 1.985 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -3.806 0.942 1.650 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -4.230 -0.494 1.322 0.00 0.00 -0.014 C ATOM 30 C LIG 1 -5.707 -0.547 0.935 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -3.356 -1.077 0.205 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -1.868 -0.984 0.546 0.00 0.00 +0.006 C ENDBRANCH 24 26 ENDBRANCH 2 24 BRANCH 1 33 ATOM 33 N LIG 1 0.522 2.757 -1.000 0.00 0.00 -0.217 N BRANCH 33 34 ATOM 34 C LIG 1 -0.037 3.200 -2.302 0.00 0.00 +0.116 C ATOM 35 C LIG 1 -0.083 4.647 -2.720 0.00 0.00 +0.029 C ATOM 36 C LIG 1 0.850 3.701 -3.412 0.00 0.00 +0.029 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 O LIG 1 -0.242 3.262 0.052 0.00 0.00 -0.269 OA BRANCH 37 39 ATOM 38 C LIG 1 -0.228 4.792 1.889 0.00 0.00 +0.037 C ATOM 39 C LIG 1 0.572 4.228 0.731 0.00 0.00 +0.190 C ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 8