REMARK Name = BDB047685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.086 -1.667 2.796 0.00 0.00 +0.044 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.331 -2.275 2.825 0.00 0.00 -0.008 C ATOM 3 C LIG 1 1.382 -1.249 3.247 0.00 0.00 +0.008 C BRANCH 2 4 ATOM 4 C LIG 1 0.685 -3.076 1.548 0.00 0.00 +0.044 C BRANCH 4 5 ATOM 5 C LIG 1 1.379 -2.327 0.406 0.00 0.00 +0.229 C BRANCH 5 6 ATOM 6 O LIG 1 2.736 -2.080 0.767 0.00 0.00 -0.492 OA BRANCH 6 7 ATOM 7 C LIG 1 3.479 -1.310 -0.087 0.00 0.00 +0.121 A ATOM 8 C LIG 1 3.093 -0.911 -1.371 0.00 0.00 +0.055 A ATOM 9 C LIG 1 3.967 -0.118 -2.146 0.00 0.00 +0.003 A ATOM 10 C LIG 1 3.887 0.433 -3.454 0.00 0.00 +0.028 A ATOM 11 C LIG 1 5.055 1.119 -3.694 0.00 0.00 +0.087 A ATOM 12 N LIG 1 5.846 1.006 -2.580 0.00 0.00 -0.336 N ATOM 13 C LIG 1 5.203 0.257 -1.613 0.00 0.00 +0.050 A ATOM 14 C LIG 1 5.606 -0.141 -0.330 0.00 0.00 +0.030 A ATOM 15 C LIG 1 4.723 -0.930 0.414 0.00 0.00 +0.048 A BRANCH 12 16 ATOM 16 C LIG 1 7.178 1.581 -2.460 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 C LIG 1 8.303 0.673 -2.894 0.00 0.00 +0.325 C ATOM 18 O LIG 1 9.421 1.109 -3.150 0.00 0.00 -0.249 OA BRANCH 17 19 ATOM 19 O LIG 1 8.056 -0.653 -2.938 0.00 0.00 -0.479 OA ATOM 20 H LIG 1 7.145 -0.935 -2.717 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.349 -0.597 1.739 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 -2.676 -0.112 1.950 0.00 0.00 -0.492 OA BRANCH 22 31 ATOM 23 C LIG 1 -4.584 1.018 1.176 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -5.127 1.908 0.238 0.00 0.00 +0.174 A ATOM 25 C LIG 1 -4.418 2.535 -0.770 0.00 0.00 +0.054 A ATOM 26 C LIG 1 -5.391 3.328 -1.440 0.00 0.00 +0.193 A ATOM 27 N LIG 1 -6.603 3.186 -0.872 0.00 0.00 -0.073 NA ATOM 28 C LIG 1 -3.043 2.277 -0.885 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -2.450 1.388 0.026 0.00 0.00 +0.047 A ATOM 30 O LIG 1 -6.430 2.296 0.171 0.00 0.00 -0.354 OA ATOM 31 C LIG 1 -3.201 0.763 1.033 0.00 0.00 +0.127 A BRANCH 26 32 ATOM 32 C LIG 1 -5.180 4.234 -2.599 0.00 0.00 +0.438 C ATOM 33 F LIG 1 -4.082 3.885 -3.328 0.00 0.00 -0.164 F ATOM 34 F LIG 1 -6.223 4.245 -3.471 0.00 0.00 -0.164 F ATOM 35 F LIG 1 -4.980 5.522 -2.209 0.00 0.00 -0.164 F ENDBRANCH 26 32 BRANCH 23 36 ATOM 36 C LIG 1 -5.427 0.371 2.246 0.00 0.00 +0.042 C BRANCH 36 38 ATOM 37 C LIG 1 -5.343 -2.045 1.419 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -6.218 -0.844 1.751 0.00 0.00 +0.001 C ENDBRANCH 36 38 ENDBRANCH 23 36 ENDBRANCH 22 31 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14