REMARK Name = BDB013840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.537 -0.107 0.017 0.00 0.00 -0.338 N ATOM 2 H LIG 1 0.345 0.839 0.371 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.913 -0.390 0.026 0.00 0.00 +0.060 A ATOM 4 C LIG 1 2.886 0.631 0.054 0.00 0.00 +0.082 A ATOM 5 C LIG 1 4.250 0.321 -0.032 0.00 0.00 +0.036 A ATOM 6 C LIG 1 4.617 -1.002 -0.163 0.00 0.00 +0.111 A ATOM 7 N LIG 1 3.732 -2.013 -0.221 0.00 0.00 -0.261 NA ATOM 8 C LIG 1 2.418 -1.682 -0.144 0.00 0.00 +0.134 A BRANCH 4 9 ATOM 9 C LIG 1 2.475 2.048 0.227 0.00 0.00 +0.339 C ATOM 10 O LIG 1 1.381 2.439 0.594 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 3.458 2.920 -0.066 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 3.042 3.798 0.069 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 4 9 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 -0.393 -1.088 0.563 0.00 0.00 +0.137 C BRANCH 13 16 ATOM 14 C LIG 1 -2.206 -0.927 -1.835 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.626 -0.397 -0.491 0.00 0.00 -0.044 A ATOM 16 C LIG 1 -1.778 -0.477 0.637 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -2.214 0.064 1.862 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -3.474 0.650 1.978 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -4.310 0.711 0.869 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -5.866 1.432 1.010 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.894 0.194 -0.357 0.00 0.00 +0.023 A ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 5