REMARK Name = BDB047756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.035 -0.983 -0.069 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.184 -1.363 0.815 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -2.361 -0.643 -0.072 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.921 0.351 -0.882 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -4.290 0.633 -0.821 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -5.109 -0.071 0.064 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -4.560 -1.077 0.864 0.00 0.00 +0.019 A BRANCH 6 8 ATOM 8 C LIG 1 -6.568 0.186 0.150 0.00 0.00 +0.193 C ATOM 9 O LIG 1 -7.335 -0.755 0.331 0.00 0.00 -0.287 OA BRANCH 8 10 ATOM 10 C LIG 1 -7.124 1.558 0.022 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -6.444 2.678 0.522 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -7.011 3.948 0.395 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -8.253 4.090 -0.217 0.00 0.00 +0.123 A ATOM 14 F LIG 1 -8.791 5.310 -0.336 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -8.946 2.985 -0.699 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -8.384 1.713 -0.573 0.00 0.00 +0.014 A ENDBRANCH 8 10 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 -2.638 -2.462 1.702 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -2.067 -4.184 -0.096 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -2.880 -3.872 1.153 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.205 -0.444 -1.096 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.169 -1.089 -0.968 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.132 -0.561 -2.023 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.398 -1.212 -1.922 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.360 -0.660 -1.120 0.00 0.00 +0.121 A ATOM 25 C LIG 1 4.181 0.406 -0.233 0.00 0.00 +0.055 A ATOM 26 C LIG 1 5.271 0.866 0.538 0.00 0.00 +0.003 A ATOM 27 C LIG 1 5.420 1.899 1.505 0.00 0.00 +0.028 A ATOM 28 C LIG 1 6.726 1.886 1.935 0.00 0.00 +0.087 A ATOM 29 N LIG 1 7.382 0.886 1.264 0.00 0.00 -0.336 N ATOM 30 C LIG 1 6.513 0.241 0.405 0.00 0.00 +0.050 A ATOM 31 C LIG 1 6.709 -0.833 -0.474 0.00 0.00 +0.030 A ATOM 32 C LIG 1 5.612 -1.268 -1.226 0.00 0.00 +0.048 A BRANCH 29 33 ATOM 33 C LIG 1 8.775 0.533 1.471 0.00 0.00 +0.242 C BRANCH 33 34 ATOM 34 C LIG 1 9.644 0.945 0.319 0.00 0.00 +0.325 C ATOM 35 O LIG 1 10.222 0.191 -0.449 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 9.783 2.280 0.194 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 10.339 2.395 -0.606 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13