REMARK Name = BDB037689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.448 -1.117 1.143 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.248 -0.405 0.893 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.164 -0.586 1.341 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.095 0.397 0.599 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.467 1.806 0.641 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.855 1.919 0.152 0.00 0.00 -0.252 N ATOM 7 O LIG 1 1.134 2.769 1.025 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.652 0.759 0.260 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.974 0.537 -0.123 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -3.504 -0.486 0.604 0.00 0.00 -0.167 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.575 -2.039 1.190 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.368 -2.777 0.008 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.780 -4.108 -0.085 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.415 -4.707 0.994 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.818 -5.981 0.903 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.646 -4.000 2.166 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.231 -2.671 2.264 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -3.747 1.098 -1.174 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.132 1.682 -2.285 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.908 2.204 -3.322 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.299 2.128 -3.264 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.918 1.518 -2.175 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.146 0.994 -1.135 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 1.325 0.100 -0.830 0.00 0.00 -0.299 N ATOM 25 H LIG 1 0.523 0.256 -1.434 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.479 0.410 -1.508 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.434 0.764 -2.681 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.781 0.298 -0.818 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.697 1.349 -0.931 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.949 1.264 -0.302 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.260 0.110 0.438 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.351 -0.947 0.529 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.113 -0.858 -0.104 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.933 2.405 -0.388 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.759 3.189 -1.487 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.229 1.985 -0.431 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.847 3.238 0.685 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.202 -2.093 3.334 0.00 0.00 +0.035 C ATOM 39 C LIG 1 -2.683 -2.387 1.929 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 N LIG 1 -3.717 -3.188 1.201 0.00 0.00 -0.274 N ATOM 41 H LIG 1 -4.435 -2.528 0.861 0.00 0.00 +0.158 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.376 -4.186 0.379 0.00 0.00 +0.167 C ATOM 43 N LIG 1 -3.066 -5.038 -0.339 0.00 0.00 -0.174 NA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 BRANCH 6 44 ATOM 44 C LIG 1 -1.401 3.285 0.060 0.00 0.00 +0.143 C BRANCH 44 45 ATOM 45 C LIG 1 -0.638 4.207 -0.907 0.00 0.00 +0.175 C BRANCH 45 46 ATOM 46 O LIG 1 -0.669 3.693 -2.234 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -0.014 4.197 -2.750 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 6 44 TORSDOF 11