REMARK Name = BDB045807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.527 0.344 -2.128 0.00 0.00 +0.209 A ATOM 2 N LIG 1 3.505 -0.390 -1.499 0.00 0.00 -0.188 NA ATOM 3 C LIG 1 4.195 0.538 -0.873 0.00 0.00 +0.259 A ATOM 4 O LIG 1 3.716 1.800 -1.095 0.00 0.00 -0.333 OA ATOM 5 N LIG 1 2.612 1.669 -1.940 0.00 0.00 -0.057 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 5.367 0.406 -0.014 0.00 0.00 +0.040 A ATOM 7 C LIG 1 5.897 -0.871 0.235 0.00 0.00 +0.025 A ATOM 8 C LIG 1 7.029 -1.048 1.047 0.00 0.00 +0.056 A ATOM 9 C LIG 1 7.631 0.080 1.628 0.00 0.00 +0.024 A ATOM 10 C LIG 1 7.124 1.367 1.397 0.00 0.00 +0.056 A ATOM 11 C LIG 1 5.992 1.516 0.574 0.00 0.00 +0.025 A BRANCH 8 12 ATOM 12 C LIG 1 7.579 -2.430 1.319 0.00 0.00 +0.417 C ATOM 13 F LIG 1 8.940 -2.467 1.278 0.00 0.00 -0.166 F ATOM 14 F LIG 1 7.153 -3.368 0.429 0.00 0.00 -0.166 F ATOM 15 F LIG 1 7.228 -2.890 2.551 0.00 0.00 -0.166 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 7.770 2.588 2.011 0.00 0.00 +0.417 C ATOM 17 F LIG 1 6.916 3.275 2.820 0.00 0.00 -0.166 F ATOM 18 F LIG 1 8.861 2.300 2.773 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.193 3.475 1.070 0.00 0.00 -0.166 F ENDBRANCH 10 16 ENDBRANCH 3 6 BRANCH 1 20 ATOM 20 C LIG 1 1.478 -0.279 -2.984 0.00 0.00 +0.308 C BRANCH 20 21 ATOM 21 O LIG 1 0.624 -1.189 -2.278 0.00 0.00 -0.484 OA BRANCH 21 25 ATOM 22 C LIG 1 -2.733 0.052 -0.121 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -2.372 -1.294 -0.241 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.238 -1.655 -0.971 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -0.448 -0.686 -1.596 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -0.803 0.656 -1.474 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -1.939 1.022 -0.743 0.00 0.00 +0.007 A BRANCH 22 28 ATOM 28 C LIG 1 -3.971 0.450 0.643 0.00 0.00 +0.078 C BRANCH 28 29 ATOM 29 C LIG 1 -5.269 0.258 -0.151 0.00 0.00 +0.231 C BRANCH 29 30 ATOM 30 C LIG 1 -5.351 1.302 -1.260 0.00 0.00 +0.334 C ATOM 31 O LIG 1 -5.593 2.494 -1.145 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.107 0.784 -2.485 0.00 0.00 -0.479 OA ATOM 33 H LIG 1 -5.191 1.556 -3.082 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 O LIG 1 -6.380 0.447 0.739 0.00 0.00 -0.362 OA BRANCH 34 36 ATOM 35 C LIG 1 -7.925 -1.339 0.205 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -6.949 -0.769 1.230 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -7.676 -0.435 2.526 0.00 0.00 +0.037 C ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12