REMARK Name = BDB055434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.100 -2.214 -0.767 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.617 -0.909 -1.110 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.509 0.231 -0.278 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -0.912 0.184 1.108 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -2.008 1.478 -0.750 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -2.579 1.558 -2.032 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.668 0.435 -2.845 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.187 -0.786 -2.385 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -1.948 2.705 0.060 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -0.886 3.611 -0.089 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -0.821 4.770 0.689 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.823 5.035 1.619 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.747 6.458 2.582 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.890 4.152 1.776 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.952 2.993 0.998 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.403 -2.663 -1.443 0.00 0.00 +0.078 S ATOM 17 O LIG 1 0.326 -2.487 -2.882 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.819 -3.945 -0.913 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.536 -1.420 -0.853 0.00 0.00 +0.153 A ATOM 20 C LIG 1 2.150 -1.516 0.397 0.00 0.00 +0.185 A ATOM 21 C LIG 1 3.007 -0.490 0.807 0.00 0.00 +0.208 A ATOM 22 F LIG 1 3.548 -0.517 2.035 0.00 0.00 -0.198 F ATOM 23 C LIG 1 3.275 0.596 -0.029 0.00 0.00 +0.160 A ATOM 24 C LIG 1 2.716 0.661 -1.300 0.00 0.00 +0.051 A ATOM 25 C LIG 1 1.842 -0.346 -1.711 0.00 0.00 +0.036 A BRANCH 20 26 ATOM 26 O LIG 1 1.823 -2.521 1.266 0.00 0.00 -0.490 OA ATOM 27 C LIG 1 2.932 -3.391 1.501 0.00 0.00 +0.277 C ENDBRANCH 20 26 BRANCH 23 28 ATOM 28 O LIG 1 4.114 1.598 0.379 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 3.392 2.599 1.126 0.00 0.00 +0.278 C ATOM 30 C LIG 1 4.101 2.817 2.453 0.00 0.00 +0.064 C BRANCH 29 31 ATOM 31 C LIG 1 3.409 3.897 0.322 0.00 0.00 +0.346 C ATOM 32 O LIG 1 2.687 4.858 0.545 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 4.326 3.895 -0.678 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 4.811 3.040 -0.685 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 35 ATOM 35 C LIG 1 -1.552 -2.871 0.477 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 -2.178 -4.246 0.218 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 -3.160 -4.596 -2.099 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -3.437 -4.212 -0.653 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12