REMARK Name = BDB008816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.804 -1.312 -0.163 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.447 -1.583 -0.007 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.045 -2.623 0.817 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.310 -2.759 0.833 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.778 -1.805 0.055 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.881 -3.403 1.516 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.162 -3.056 1.353 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.740 -1.027 -0.438 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.645 -2.068 0.564 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.201 -1.573 -0.183 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.763 -1.753 -1.453 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -5.136 -1.527 -1.682 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -5.938 -1.126 -0.607 0.00 0.00 +0.053 A ATOM 14 CL LIG 1 -7.625 -0.812 -0.789 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -5.386 -0.966 0.668 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -4.026 -1.195 0.879 0.00 0.00 +0.013 A BRANCH 12 17 ATOM 17 C LIG 1 -5.709 -1.717 -3.061 0.00 0.00 +0.419 C ATOM 18 F LIG 1 -6.245 -0.575 -3.572 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.681 -2.666 -3.118 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.768 -2.105 -3.973 0.00 0.00 -0.166 F ENDBRANCH 12 17 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 2.283 -0.328 -1.016 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.839 -0.408 -1.925 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 4.460 -1.247 -1.798 0.00 0.00 +0.028 C ATOM 24 C LIG 1 3.726 -0.066 -1.162 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 4.411 0.389 0.137 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.752 1.161 -0.026 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.954 2.473 0.071 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.854 1.682 0.799 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 3.167 -3.869 2.127 0.00 0.00 +0.375 C ATOM 30 O LIG 1 2.935 -4.794 2.888 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 4.448 -3.485 1.913 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 4.968 -4.093 2.477 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 -0.910 0.214 -1.183 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -1.362 1.354 -0.300 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -2.608 1.962 -0.507 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -3.030 3.014 0.310 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -2.210 3.490 1.343 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.963 2.884 1.548 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.541 1.832 0.732 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -2.679 4.609 2.240 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -3.460 5.518 1.590 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.657 5.324 2.787 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.424 4.157 3.285 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10