REMARK Name = BDB052172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.547 -0.825 -0.079 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 -4.631 -0.896 1.095 0.00 0.00 -0.275 OA ATOM 3 C LIG 1 -3.712 -1.556 0.607 0.00 0.00 +0.221 C ATOM 4 N LIG 1 -3.663 -2.961 0.691 0.00 0.00 -0.294 N BRANCH 4 5 ATOM 5 C LIG 1 -4.692 -3.743 1.379 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -6.139 -3.351 1.495 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -5.257 -3.343 2.715 0.00 0.00 +0.024 C ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -2.632 -3.776 0.014 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 C LIG 1 -2.897 -4.063 -1.456 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -1.899 -4.662 -2.258 0.00 0.00 +0.064 A ATOM 11 CL LIG 1 -0.363 -5.073 -1.556 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -2.145 -4.926 -3.617 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -0.964 -5.649 -4.656 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -3.379 -4.605 -4.184 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -4.375 -4.029 -3.402 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.138 -3.766 -2.051 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.399 -0.641 0.932 0.00 0.00 +0.049 C BRANCH 17 18 ATOM 18 C LIG 1 -0.100 -0.136 0.347 0.00 0.00 -0.047 A ATOM 19 C LIG 1 0.532 -0.799 -0.712 0.00 0.00 +0.004 A ATOM 20 C LIG 1 1.739 -0.322 -1.231 0.00 0.00 +0.004 A ATOM 21 C LIG 1 2.343 0.821 -0.695 0.00 0.00 -0.047 A ATOM 22 C LIG 1 1.727 1.469 0.380 0.00 0.00 +0.004 A ATOM 23 C LIG 1 0.520 0.993 0.898 0.00 0.00 +0.004 A BRANCH 21 24 ATOM 24 C LIG 1 3.653 1.327 -1.243 0.00 0.00 +0.038 C BRANCH 24 25 ATOM 25 C LIG 1 4.842 0.569 -0.658 0.00 0.00 +0.046 C BRANCH 25 26 ATOM 26 C LIG 1 6.166 1.168 -1.120 0.00 0.00 +0.229 C BRANCH 26 27 ATOM 27 O LIG 1 7.225 0.342 -0.620 0.00 0.00 -0.488 OA BRANCH 27 28 ATOM 28 C LIG 1 8.338 1.078 -0.307 0.00 0.00 +0.177 A ATOM 29 C LIG 1 9.476 1.020 -1.114 0.00 0.00 +0.120 A ATOM 30 CL LIG 1 9.493 0.096 -2.574 0.00 0.00 -0.077 Cl ATOM 31 C LIG 1 10.618 1.734 -0.736 0.00 0.00 +0.145 A ATOM 32 F LIG 1 11.723 1.704 -1.495 0.00 0.00 -0.204 F ATOM 33 C LIG 1 10.640 2.490 0.438 0.00 0.00 +0.043 A ATOM 34 C LIG 1 9.509 2.532 1.252 0.00 0.00 +0.045 A ATOM 35 C LIG 1 8.371 1.822 0.878 0.00 0.00 +0.166 A ATOM 36 F LIG 1 7.294 1.863 1.677 0.00 0.00 -0.202 F ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 C LIG 1 -3.033 0.468 -0.791 0.00 0.00 +0.094 C BRANCH 37 38 ATOM 38 N LIG 1 -2.870 1.775 -0.159 0.00 0.00 -0.311 NA ATOM 39 H LIG 1 -1.907 1.927 0.136 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 -3.780 2.019 0.953 0.00 0.00 +0.116 C BRANCH 40 41 ATOM 41 C LIG 1 -3.559 3.406 1.513 0.00 0.00 -0.034 A ATOM 42 C LIG 1 -3.990 4.536 0.801 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -3.777 5.818 1.309 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.126 5.986 2.530 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.682 4.872 3.242 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.895 3.588 2.736 0.00 0.00 +0.005 A ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 15