REMARK Name = BDB009950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.460 -1.888 -0.113 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.340 -1.067 -0.098 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.411 -1.350 -1.223 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.282 -2.388 -1.827 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.098 -3.003 -2.955 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.224 -2.495 -3.462 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.957 -1.476 -2.958 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.577 -0.866 -1.817 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.407 -2.718 -1.133 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.507 -1.863 2.781 0.00 0.00 +0.214 A ATOM 11 N LIG 1 4.339 -0.758 2.025 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.365 -0.811 1.084 0.00 0.00 +0.126 A ATOM 13 C LIG 1 2.518 -1.898 0.891 0.00 0.00 +0.036 A ATOM 14 C LIG 1 2.733 -3.026 1.684 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.740 -3.009 2.647 0.00 0.00 +0.068 A BRANCH 10 17 ATOM 16 C LIG 1 6.278 -0.711 3.784 0.00 0.00 +0.279 C ATOM 17 O LIG 1 5.481 -1.891 3.759 0.00 0.00 -0.480 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -1.721 -3.135 -4.732 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -1.202 -4.054 -5.344 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.873 -2.592 -5.194 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -3.058 -3.102 -6.009 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.308 0.212 -1.348 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.204 0.447 -0.376 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.666 0.420 -1.847 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.988 1.909 -1.706 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.598 -0.503 -1.097 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.844 -0.366 0.389 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.963 -0.105 -0.581 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 29 ATOM 29 C LIG 1 -0.038 -0.210 1.018 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 0.543 1.183 0.944 0.00 0.00 -0.028 A ATOM 31 C LIG 1 1.101 1.752 2.100 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.631 3.044 2.081 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.603 3.809 0.908 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.038 3.249 -0.245 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.508 1.955 -0.225 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 2.187 5.201 0.898 0.00 0.00 +0.417 C ATOM 37 F LIG 1 3.541 5.197 1.036 0.00 0.00 -0.166 F ATOM 38 F LIG 1 1.930 5.891 -0.248 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.709 5.974 1.913 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10