REMARK Name = BDB005181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 -0.113 1.314 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.131 1.135 0.440 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.446 0.812 -0.352 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.679 1.631 -0.067 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.229 2.084 -1.267 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.419 2.789 -1.293 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.052 3.062 -0.081 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.512 2.609 1.130 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.528 3.948 -0.071 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.509 1.687 -2.419 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -3.056 0.999 -2.936 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -3.323 1.876 1.140 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.257 1.138 -1.867 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.724 -0.695 -0.029 0.00 0.00 +0.067 C ATOM 15 N LIG 1 -0.445 -1.224 0.480 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 0.187 -1.433 -0.289 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.022 2.480 1.139 0.00 0.00 -0.005 A ATOM 18 C LIG 1 0.383 3.606 0.402 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.711 3.453 -0.891 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.489 4.868 0.988 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 0.992 6.228 0.059 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.199 5.033 2.339 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -0.186 3.930 3.097 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.291 2.666 2.505 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 25 O LIG 1 1.921 -0.180 2.875 0.00 0.00 -0.274 OA ATOM 26 C LIG 1 1.543 -0.343 1.716 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.403 -0.694 0.691 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.088 -0.601 -0.262 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 3.839 -0.812 0.919 0.00 0.00 +0.073 C ATOM 30 C LIG 1 4.481 0.588 0.976 0.00 0.00 +0.025 C ATOM 31 C LIG 1 5.931 0.562 0.514 0.00 0.00 +0.033 C ATOM 32 C LIG 1 6.043 0.105 -0.944 0.00 0.00 +0.115 C ATOM 33 C LIG 1 4.979 -0.922 -1.350 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.478 -1.719 -0.147 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 7.343 -0.437 -1.159 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 7.440 -1.232 -0.606 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 1 26 BRANCH 14 37 ATOM 37 C LIG 1 -2.313 -1.562 -1.157 0.00 0.00 +0.023 C BRANCH 37 38 ATOM 38 C LIG 1 -2.834 -2.931 -0.692 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -1.758 -3.941 -0.290 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.387 -5.319 -0.500 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.680 -5.088 -1.276 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.574 -3.669 -1.809 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 14 37 TORSDOF 6