REMARK Name = BDB005728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.044 -1.032 0.718 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.273 0.092 0.480 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.102 1.079 -0.028 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.322 0.425 -0.192 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.415 1.084 -0.750 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.190 2.397 -1.110 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.016 3.061 -0.948 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.952 2.424 -0.391 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.260 -0.863 0.261 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.161 -3.737 -0.529 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -1.143 -3.460 0.973 0.00 0.00 +0.091 C ATOM 12 N LIG 1 -0.533 -2.147 1.316 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -0.407 -2.031 2.797 0.00 0.00 +0.204 C ATOM 14 C LIG 1 -1.698 -2.344 3.577 0.00 0.00 +0.233 C ATOM 15 O LIG 1 -1.893 -1.821 4.678 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -2.549 -3.316 3.048 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -3.786 -3.594 3.754 0.00 0.00 +0.132 C ATOM 18 C LIG 1 -2.535 -3.608 1.612 0.00 0.00 +0.129 C ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.274 3.187 -1.716 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -4.048 4.467 -2.042 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -3.192 4.981 -1.915 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -5.186 4.940 -2.564 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -5.372 6.073 -2.978 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -6.119 3.930 -2.559 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -5.472 2.785 -1.987 0.00 0.00 -0.053 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 0.239 3.232 -0.202 0.00 0.00 +0.022 A ATOM 27 C LIG 1 0.637 3.679 1.065 0.00 0.00 +0.033 A ATOM 28 C LIG 1 1.783 4.459 1.196 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 2.300 4.993 2.742 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 2.497 4.784 0.054 0.00 0.00 +0.130 A ATOM 31 N LIG 1 2.139 4.389 -1.190 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 1.014 3.640 -1.288 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 1.169 0.171 0.657 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.964 0.087 -0.662 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.871 -1.321 -1.282 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.050 -1.603 -2.205 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.378 -1.613 -1.426 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.544 -1.322 -2.371 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.366 -0.644 -0.229 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.426 0.535 -0.453 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 5