REMARK Name = BDB030678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.416 -1.381 0.540 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.854 -0.149 0.128 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.506 -0.065 -0.231 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.698 -1.210 -0.181 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -1.251 -2.434 0.227 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.600 -2.516 0.583 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.337 -3.941 1.881 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.426 -2.495 1.685 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.537 -1.763 2.617 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.026 -1.838 2.287 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.793 -1.403 0.889 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.595 -2.191 -0.080 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.096 -2.113 0.291 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.674 -1.150 -0.541 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.468 -2.252 -0.500 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.689 -1.909 -0.886 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.681 -0.569 -1.181 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.412 -0.074 -0.968 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.852 0.159 -1.647 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.982 -0.627 -1.736 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.841 -1.626 -1.625 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.819 1.348 -1.941 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.206 -0.140 -2.335 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.426 -0.950 -1.900 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.813 -0.732 -0.430 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.223 0.647 -0.146 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.098 0.949 1.297 0.00 0.00 +0.112 C ATOM 28 C LIG 1 8.928 2.179 1.691 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.337 1.977 1.511 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.640 1.027 0.481 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.581 0.976 -0.632 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.747 0.945 0.110 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.684 0.658 0.396 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.466 2.262 -0.157 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -2.376 2.762 -0.397 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.629 3.165 -0.085 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.780 3.026 -0.872 0.00 0.00 +0.071 A ATOM 38 C LIG 1 -6.821 3.950 -0.686 0.00 0.00 +0.053 A ATOM 39 C LIG 1 -6.654 4.965 0.243 0.00 0.00 +0.130 A ATOM 40 CL LIG 1 -7.887 6.121 0.516 0.00 0.00 -0.062 Cl ATOM 41 N LIG 1 -5.545 5.132 0.988 0.00 0.00 -0.243 NA ATOM 42 C LIG 1 -4.549 4.235 0.800 0.00 0.00 +0.126 A BRANCH 37 43 ATOM 43 C LIG 1 -5.916 1.936 -1.893 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -6.182 0.732 -1.319 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -6.938 2.155 -2.768 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.809 1.765 -2.659 0.00 0.00 -0.166 F ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10