REMARK Name = BDB057950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.059 -0.194 -0.617 0.00 0.00 +0.061 A ATOM 2 N LIG 1 1.067 0.507 -1.255 0.00 0.00 -0.335 N ATOM 3 C LIG 1 1.872 -0.367 -1.972 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.404 -1.658 -1.714 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.055 -2.752 -2.325 0.00 0.00 +0.010 A ATOM 6 C LIG 1 3.157 -2.533 -3.155 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.615 -1.242 -3.388 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.984 -0.139 -2.803 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.278 -1.545 -0.840 0.00 0.00 +0.015 A ENDROOT BRANCH 1 11 ATOM 10 CA LIG 1 -1.464 0.044 1.527 0.00 0.00 +0.134 A ATOM 11 C LIG 1 -1.093 0.437 0.249 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -1.967 1.492 -0.168 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.870 1.706 0.872 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -3.879 2.676 0.821 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.986 3.432 -0.348 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -3.136 3.216 -1.428 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 -5.210 4.638 -0.463 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -2.134 2.239 -1.355 0.00 0.00 +0.012 A ATOM 19 N LIG 1 -2.578 0.790 1.851 0.00 0.00 -0.348 N ATOM 20 H LIG 1 -3.078 0.689 2.725 0.00 0.00 +0.166 HD BRANCH 10 22 ATOM 21 O LIG 1 -1.583 -1.351 3.422 0.00 0.00 -0.243 OA ATOM 22 C LIG 1 -0.929 -0.873 2.506 0.00 0.00 +0.354 C BRANCH 22 23 ATOM 23 OXT LIG 1 0.407 -1.055 2.403 0.00 0.00 -0.476 OA ATOM 24 HXT LIG 1 0.799 -0.549 1.668 0.00 0.00 +0.295 HD ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 11 BRANCH 9 25 ATOM 25 C LIG 1 -0.593 -2.619 -0.387 0.00 0.00 -0.015 A ATOM 26 C LIG 1 -0.086 -3.631 0.437 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -0.918 -4.663 0.874 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.255 -4.697 0.481 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.763 -3.701 -0.352 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -1.934 -2.667 -0.788 0.00 0.00 +0.008 A ENDBRANCH 9 25 BRANCH 2 31 ATOM 31 C LIG 1 1.403 1.912 -1.017 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 1.836 2.153 0.413 0.00 0.00 -0.028 A ATOM 33 C LIG 1 1.109 3.030 1.234 0.00 0.00 +0.007 A ATOM 34 C LIG 1 1.492 3.243 2.560 0.00 0.00 +0.020 A ATOM 35 C LIG 1 2.609 2.587 3.073 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 3.080 2.851 4.706 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 3.348 1.722 2.269 0.00 0.00 +0.020 A ATOM 38 C LIG 1 2.966 1.509 0.943 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 6