REMARK Name = BDB047240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.764 -2.838 -0.497 0.00 0.00 +0.068 C ATOM 2 C LIG 1 1.718 -1.360 -0.314 0.00 0.00 +0.065 A ATOM 3 N LIG 1 2.821 -0.545 -0.062 0.00 0.00 -0.291 N ATOM 4 C LIG 1 2.350 0.732 0.288 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.961 0.744 0.124 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.259 1.952 0.332 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.931 3.118 0.718 0.00 0.00 +0.131 A ATOM 8 C LIG 1 2.310 3.085 0.884 0.00 0.00 +0.048 A ATOM 9 C LIG 1 3.035 1.906 0.663 0.00 0.00 +0.030 A ATOM 10 C LIG 1 0.587 -0.574 -0.235 0.00 0.00 +0.157 A ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 4.201 -0.923 -0.140 0.00 0.00 +0.189 A ATOM 12 C LIG 1 4.850 -1.800 -1.046 0.00 0.00 +0.066 A ATOM 13 C LIG 1 6.161 -1.810 -0.590 0.00 0.00 +0.171 A ATOM 14 C LIG 1 7.197 -2.547 -1.158 0.00 0.00 +0.069 A ATOM 15 C LIG 1 6.862 -3.303 -2.282 0.00 0.00 +0.045 A ATOM 16 C LIG 1 5.568 -3.299 -2.806 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 8.082 -4.244 -3.054 0.00 0.00 -0.083 Cl ATOM 18 O LIG 1 6.279 -0.979 0.479 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 4.550 -2.542 -2.205 0.00 0.00 +0.017 A ATOM 20 N LIG 1 5.055 -0.393 0.746 0.00 0.00 -0.059 NA ENDBRANCH 3 11 BRANCH 7 21 ATOM 21 O LIG 1 0.117 4.202 0.892 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 0.716 5.423 1.287 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -0.252 6.360 1.406 0.00 0.00 -0.133 F ATOM 24 F LIG 1 1.602 5.854 0.364 0.00 0.00 -0.133 F ATOM 25 F LIG 1 1.331 5.303 2.483 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 7 21 BRANCH 10 26 ATOM 26 O LIG 1 -0.641 -1.089 -0.482 0.00 0.00 -0.453 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.731 -0.720 0.267 0.00 0.00 +0.133 A ATOM 28 C LIG 1 -2.915 -0.449 -0.419 0.00 0.00 +0.092 A ATOM 29 C LIG 1 -4.074 -0.091 0.276 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -4.040 -0.026 1.669 0.00 0.00 +0.066 A ATOM 31 C LIG 1 -2.855 -0.322 2.349 0.00 0.00 +0.048 A ATOM 32 CL LIG 1 -2.825 -0.251 4.070 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -1.700 -0.676 1.659 0.00 0.00 +0.066 A BRANCH 29 34 ATOM 34 O LIG 1 -5.154 0.160 -0.523 0.00 0.00 -0.478 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.375 0.587 0.078 0.00 0.00 +0.278 C ATOM 36 C LIG 1 -7.211 1.207 -1.039 0.00 0.00 +0.064 C BRANCH 35 37 ATOM 37 C LIG 1 -7.172 -0.555 0.711 0.00 0.00 +0.346 C ATOM 38 O LIG 1 -6.922 -1.748 0.677 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -8.253 -0.117 1.395 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -8.657 -0.940 1.745 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 9