REMARK Name = BDB010073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.773 -1.730 0.986 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.883 -0.889 0.337 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.270 -0.829 1.092 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.008 -1.655 2.171 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.883 -1.922 3.150 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.062 -1.318 2.958 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.403 -0.490 1.942 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.506 -0.198 0.983 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.254 -2.167 2.116 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.763 -4.194 -2.187 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.578 -3.243 -1.041 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.292 -2.931 -0.579 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.113 -2.069 0.512 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.234 -1.556 1.172 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.518 -1.873 0.727 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.688 -2.712 -0.375 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.115 -1.588 4.001 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.008 -2.296 4.989 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.286 -0.948 3.763 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.854 -1.222 4.512 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.808 0.679 -0.048 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.040 1.325 -0.195 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.096 1.375 -0.119 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.308 2.349 1.036 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.243 0.414 -0.291 0.00 0.00 +0.012 C ATOM 26 C LIG 1 4.359 -0.413 -1.552 0.00 0.00 -0.009 C ATOM 27 C LIG 1 4.774 -1.842 -1.460 0.00 0.00 +0.008 C ATOM 28 C LIG 1 5.347 0.692 -1.288 0.00 0.00 +0.009 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.103 -0.249 -0.954 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.386 1.235 -0.864 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.924 2.076 -1.890 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.177 3.450 -1.859 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.920 4.014 -0.814 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.395 3.176 0.204 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.141 1.801 0.173 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -2.175 5.502 -0.770 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -3.305 5.834 -0.087 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.159 6.180 -0.170 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.313 6.053 -2.008 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9