REMARK Name = BDB036533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.238 -1.026 -1.272 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.886 -0.255 -0.268 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.191 0.781 0.374 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.875 0.997 -0.025 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.218 0.269 -0.996 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.078 0.850 -1.040 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.188 1.852 -0.164 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.035 1.940 0.475 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.905 -0.776 -1.642 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.496 -2.710 -2.953 0.00 0.00 +0.277 C ATOM 11 O LIG 1 3.014 -2.028 -1.816 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.247 -0.550 0.015 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.466 -1.507 -0.270 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.203 0.202 0.602 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.209 1.569 0.616 0.00 0.00 -0.263 N ATOM 16 H LIG 1 4.533 2.194 0.191 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.270 2.106 1.244 0.00 0.00 -0.168 NA ATOM 18 C LIG 1 7.013 1.039 1.604 0.00 0.00 +0.167 A ATOM 19 C LIG 1 6.383 -0.171 1.199 0.00 0.00 +0.077 A BRANCH 18 20 ATOM 20 C LIG 1 8.325 1.164 2.332 0.00 0.00 +0.436 C ATOM 21 F LIG 1 8.909 -0.052 2.526 0.00 0.00 -0.164 F ATOM 22 F LIG 1 9.231 1.916 1.653 0.00 0.00 -0.164 F ATOM 23 F LIG 1 8.186 1.720 3.564 0.00 0.00 -0.164 F ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -2.098 0.416 -1.873 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -2.019 -0.475 -2.350 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -3.682 0.948 -1.769 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -4.458 0.037 -2.593 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -3.687 2.362 -2.079 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.164 0.645 -0.089 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -3.967 -0.638 0.458 0.00 0.00 +0.150 A ATOM 31 C LIG 1 -4.319 -0.874 1.794 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -4.882 0.140 2.570 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -5.102 1.396 2.016 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -4.765 1.646 0.683 0.00 0.00 +0.150 A BRANCH 30 35 ATOM 35 O LIG 1 -3.391 -1.599 -0.336 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -3.668 -2.955 0.003 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 34 37 ATOM 37 O LIG 1 -4.994 2.912 0.224 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -6.314 3.028 -0.310 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 9