REMARK Name = BDB033648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.544 -0.564 0.894 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.667 -1.800 1.555 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.925 -2.207 2.271 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.423 -2.681 1.548 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.619 -2.353 0.902 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.766 -1.131 0.240 0.00 0.00 -0.038 A ATOM 7 C LIG 1 0.673 -0.246 0.257 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.659 0.464 0.843 0.00 0.00 +0.145 C BRANCH 8 20 ATOM 9 C LIG 1 -4.336 0.112 -1.295 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -4.778 0.428 0.034 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -4.839 1.764 0.319 0.00 0.00 +0.150 A ATOM 12 C LIG 1 -3.915 2.752 -0.030 0.00 0.00 +0.182 A ATOM 13 C LIG 1 -4.160 4.077 0.332 0.00 0.00 +0.153 A ATOM 14 C LIG 1 -5.292 4.426 1.065 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -6.193 3.441 1.452 0.00 0.00 +0.006 A ATOM 16 F LIG 1 -3.325 5.061 -0.027 0.00 0.00 -0.203 F ATOM 17 S LIG 1 -2.396 2.437 -0.858 0.00 0.00 +0.067 S ATOM 18 O LIG 1 -2.655 2.562 -2.278 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 -1.356 3.211 -0.213 0.00 0.00 -0.153 OA ATOM 20 N LIG 1 -2.031 0.815 -0.551 0.00 0.00 -0.169 NA ATOM 21 C LIG 1 -5.963 2.116 1.082 0.00 0.00 +0.048 A ATOM 22 C LIG 1 -2.836 -0.215 -1.258 0.00 0.00 +0.154 C BRANCH 9 24 ATOM 23 C LIG 1 -6.617 -0.832 -1.899 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -5.126 -1.117 -1.775 0.00 0.00 +0.042 C ENDBRANCH 9 24 ENDBRANCH 8 20 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 C LIG 1 3.051 -0.714 -0.482 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 4.195 -0.463 0.502 0.00 0.00 -0.001 A ATOM 27 S LIG 1 4.784 1.140 0.718 0.00 0.00 -0.090 S ATOM 28 C LIG 1 5.940 0.660 1.879 0.00 0.00 +0.055 A ATOM 29 C LIG 1 5.875 -0.700 2.107 0.00 0.00 +0.019 A ATOM 30 C LIG 1 4.873 -1.343 1.326 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 6.852 1.602 2.521 0.00 0.00 +0.167 C ATOM 32 O LIG 1 7.692 1.235 3.346 0.00 0.00 -0.292 OA ATOM 33 C LIG 1 6.766 3.068 2.163 0.00 0.00 +0.092 C ENDBRANCH 28 31 ENDBRANCH 25 26 BRANCH 25 34 ATOM 34 C LIG 1 3.455 -1.535 -1.758 0.00 0.00 +0.073 C ATOM 35 C LIG 1 4.450 -0.712 -2.615 0.00 0.00 +0.023 C ATOM 36 C LIG 1 2.226 -1.792 -2.662 0.00 0.00 +0.023 C BRANCH 34 37 ATOM 37 C LIG 1 4.058 -2.895 -1.425 0.00 0.00 +0.311 C ATOM 38 O LIG 1 3.447 -3.914 -1.140 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O LIG 1 5.403 -2.936 -1.460 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 5.626 -3.865 -1.243 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 25 34 ENDBRANCH 6 25 TORSDOF 9