REMARK Name = BDB000516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.201 -0.860 -0.760 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.797 -0.686 0.703 0.00 0.00 +0.082 C BRANCH 2 3 ATOM 3 C LIG 1 0.149 -1.786 1.173 0.00 0.00 +0.232 C BRANCH 3 4 ATOM 4 O LIG 1 1.298 -1.894 0.336 0.00 0.00 -0.492 OA BRANCH 4 9 ATOM 5 C LIG 1 6.062 1.061 0.889 0.00 0.00 +0.030 C ATOM 6 C LIG 1 4.723 0.373 0.917 0.00 0.00 -0.040 A ATOM 7 C LIG 1 4.643 -0.619 -0.063 0.00 0.00 -0.040 A ATOM 8 C LIG 1 3.483 -1.355 -0.238 0.00 0.00 +0.049 A ATOM 9 C LIG 1 2.387 -1.109 0.598 0.00 0.00 +0.121 A ATOM 10 C LIG 1 2.475 -0.116 1.586 0.00 0.00 +0.046 A ATOM 11 C LIG 1 5.909 -0.698 -0.853 0.00 0.00 +0.036 C ATOM 12 C LIG 1 3.647 0.634 1.748 0.00 0.00 +0.008 A ATOM 13 C LIG 1 6.887 0.031 0.080 0.00 0.00 +0.013 C BRANCH 5 14 ATOM 14 C LIG 1 5.972 2.429 0.210 0.00 0.00 +0.128 C BRANCH 14 16 ATOM 15 O LIG 1 8.265 2.870 0.938 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 7.264 3.189 0.320 0.00 0.00 +0.305 C BRANCH 16 17 ATOM 17 O LIG 1 7.224 4.351 -0.362 0.00 0.00 -0.481 OA ATOM 18 H LIG 1 8.106 4.751 -0.210 0.00 0.00 +0.295 HD ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 14 ENDBRANCH 4 9 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 -2.139 0.149 -1.141 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.475 -0.089 -0.972 0.00 0.00 +0.124 A ATOM 21 C LIG 1 -4.304 0.915 -1.484 0.00 0.00 +0.094 A ATOM 22 C LIG 1 -5.670 0.766 -1.359 0.00 0.00 +0.159 A ATOM 23 O LIG 1 -6.607 1.649 -1.823 0.00 0.00 -0.403 OA ATOM 24 N LIG 1 -7.922 0.969 -1.694 0.00 0.00 -0.110 NA ATOM 25 H LIG 1 -7.967 0.544 -2.621 0.00 0.00 +0.171 HD ATOM 26 C LIG 1 -7.712 -0.141 -0.734 0.00 0.00 +0.275 C ATOM 27 C LIG 1 -6.235 -0.326 -0.736 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -5.436 -1.333 -0.221 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -4.046 -1.209 -0.342 0.00 0.00 +0.046 A BRANCH 26 30 ATOM 30 C LIG 1 -8.247 0.154 0.717 0.00 0.00 +0.439 C ATOM 31 F LIG 1 -7.735 1.283 1.258 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -7.975 -0.865 1.571 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -9.601 0.288 0.700 0.00 0.00 -0.166 F ENDBRANCH 26 30 BRANCH 26 34 ATOM 34 O LIG 1 -8.318 -1.298 -1.310 0.00 0.00 -0.362 OA ATOM 35 H LIG 1 -9.277 -1.130 -1.258 0.00 0.00 +0.212 HD ENDBRANCH 26 34 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11