REMARK Name = BDB054623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.148 -1.026 0.457 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -1.964 0.036 0.885 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.210 -0.202 1.485 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.673 -1.507 1.635 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.874 -2.567 1.204 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.620 -2.334 0.630 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.695 -1.450 -1.149 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.188 -0.765 -0.111 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.918 -0.435 -1.076 0.00 0.00 -0.186 N ATOM 10 H LIG 1 2.762 -0.163 -0.113 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.006 -1.202 -1.799 0.00 0.00 +0.256 C ATOM 12 O LIG 1 2.252 -1.699 -2.887 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 4.295 0.237 -1.712 0.00 0.00 +0.045 S ATOM 14 O LIG 1 3.955 0.897 -2.952 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 4.864 0.981 -0.606 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.334 -1.189 -2.030 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 6.634 -0.837 -2.750 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.626 0.034 -1.974 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 9.150 0.270 0.018 0.00 0.00 +0.004 C ATOM 20 C LIG 1 8.080 -0.580 -0.649 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.488 1.329 0.763 0.00 0.00 -0.437 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.298 2.171 0.028 0.00 0.00 +0.221 A ATOM 23 N LIG 1 -3.072 3.027 0.730 0.00 0.00 -0.220 NA ATOM 24 C LIG 1 -3.826 3.891 0.012 0.00 0.00 +0.127 A ATOM 25 C LIG 1 -3.842 3.944 -1.376 0.00 0.00 +0.073 A ATOM 26 C LIG 1 -3.008 3.058 -2.067 0.00 0.00 +0.019 A ATOM 27 C LIG 1 -2.218 2.158 -1.357 0.00 0.00 +0.068 A BRANCH 25 28 ATOM 28 C LIG 1 -4.698 4.953 -2.076 0.00 0.00 +0.419 C ATOM 29 F LIG 1 -4.976 4.616 -3.366 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -4.118 6.182 -2.126 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.906 5.132 -1.472 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 32 ATOM 32 O LIG 1 -4.867 -1.880 2.187 0.00 0.00 -0.490 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.719 -0.834 2.670 0.00 0.00 +0.257 C BRANCH 33 34 ATOM 34 C LIG 1 -6.992 -1.455 3.253 0.00 0.00 +0.200 C BRANCH 34 35 ATOM 35 O LIG 1 -6.838 -1.884 4.611 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -6.014 -3.034 4.752 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 14