REMARK Name = BDB004509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.035 -0.058 0.981 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.224 0.729 0.569 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.355 -0.330 0.623 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.609 0.092 -0.118 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.698 0.070 0.756 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.977 0.427 0.381 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.155 0.854 -0.933 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.071 0.930 -1.821 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.724 1.319 -1.467 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.286 -0.297 2.024 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.873 -0.334 2.845 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.785 0.560 -1.411 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.917 -0.495 2.072 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.286 -0.781 3.079 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.615 -1.656 0.208 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -1.266 -1.799 -1.300 0.00 0.00 +0.051 C ATOM 17 C LIG 1 -2.366 -2.441 -2.146 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -2.843 -3.649 -1.567 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -3.376 -3.443 -0.264 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -2.268 -2.984 0.669 0.00 0.00 +0.051 C ATOM 21 N LIG 1 -0.309 -1.519 0.943 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.478 -1.793 1.921 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.471 2.042 1.298 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.932 3.155 0.572 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -2.133 3.035 -0.751 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.188 4.378 1.194 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.765 5.721 0.284 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.986 4.517 2.564 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.528 3.429 3.305 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.274 2.204 2.679 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.413 1.300 -0.511 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.225 0.219 0.037 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.084 -0.856 -0.071 0.00 0.00 -0.313 N ATOM 34 H LIG 1 1.647 -1.736 0.201 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.164 -0.889 -1.040 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 4.326 0.061 -0.685 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 5.480 -0.084 -1.594 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 6.370 1.098 -1.524 0.00 0.00 +0.112 C ATOM 39 C LIG 1 7.212 1.171 -0.239 0.00 0.00 +0.175 C ATOM 40 O LIG 1 7.999 -0.014 -0.068 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 7.163 -1.177 -0.038 0.00 0.00 +0.175 C ATOM 42 C LIG 1 6.297 -1.285 -1.306 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 5