REMARK Name = BDB029100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.241 -1.223 0.932 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.300 -1.492 -0.295 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.448 -0.740 -0.430 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.209 -0.877 -1.656 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.646 -1.796 -2.551 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.466 -2.471 -2.271 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.322 -2.005 -3.813 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.235 -0.245 -1.888 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -1.613 0.020 0.761 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.242 -2.356 -1.186 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.547 -0.307 1.584 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.641 0.972 1.150 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.244 0.889 2.413 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.242 1.798 2.809 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.636 2.802 1.913 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.031 2.884 0.652 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.508 4.119 -0.459 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.040 1.981 0.271 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.817 1.611 4.175 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.457 0.693 4.905 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.761 2.497 4.599 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.173 2.373 5.512 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.085 3.245 3.994 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -5.612 3.710 2.252 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.742 4.293 1.478 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.437 -1.845 1.471 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 3.002 -1.351 -0.325 0.00 0.00 -0.283 N ATOM 28 H LIG 1 2.280 -1.806 -0.890 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 2.700 -1.145 1.012 0.00 0.00 +0.237 C ATOM 30 O LIG 1 3.369 -0.486 1.806 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 7.498 0.784 -0.515 0.00 0.00 +0.065 C ATOM 32 C LIG 1 6.320 0.134 -1.178 0.00 0.00 +0.040 A ATOM 33 N LIG 1 6.384 -0.046 -2.517 0.00 0.00 -0.259 NA ATOM 34 C LIG 1 5.328 -0.652 -3.105 0.00 0.00 +0.132 A ATOM 35 C LIG 1 4.205 -1.093 -2.421 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 2.936 -1.856 -3.305 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 4.143 -0.897 -1.035 0.00 0.00 +0.055 A ATOM 38 C LIG 1 5.229 -0.276 -0.412 0.00 0.00 +0.047 A ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 6