REMARK Name = BDB009456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.707 0.533 -3.613 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 5.276 0.240 -2.494 0.00 0.00 +0.265 C ATOM 3 N LIG 1 4.214 -0.663 -2.325 0.00 0.00 -0.295 N ATOM 4 C LIG 1 3.686 -1.114 -1.034 0.00 0.00 +0.127 C ATOM 5 C LIG 1 2.501 -0.263 -0.564 0.00 0.00 +0.127 C ATOM 6 N LIG 1 1.196 -0.644 -1.128 0.00 0.00 -0.296 N ATOM 7 C LIG 1 0.086 -0.497 -0.287 0.00 0.00 +0.249 C ATOM 8 O LIG 1 0.133 0.058 0.811 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.087 -1.049 -2.537 0.00 0.00 +0.109 C ATOM 10 C LIG 1 2.064 -0.398 -3.516 0.00 0.00 +0.038 C ATOM 11 C LIG 1 3.444 -1.052 -3.497 0.00 0.00 +0.110 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 5.951 0.883 -1.317 0.00 0.00 +0.126 A ATOM 13 N LIG 1 5.200 1.159 -0.220 0.00 0.00 -0.242 NA ATOM 14 C LIG 1 5.792 1.776 0.816 0.00 0.00 +0.072 A ATOM 15 C LIG 1 7.153 2.150 0.799 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.726 2.792 1.911 0.00 0.00 +0.010 A ATOM 17 C LIG 1 6.955 3.065 3.039 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.613 2.700 3.060 0.00 0.00 +0.002 A ATOM 19 C LIG 1 7.900 1.865 -0.350 0.00 0.00 +0.012 A ATOM 20 C LIG 1 5.047 2.062 1.952 0.00 0.00 +0.028 A ATOM 21 C LIG 1 7.291 1.229 -1.427 0.00 0.00 +0.033 A ENDBRANCH 2 12 BRANCH 7 22 ATOM 22 C LIG 1 -1.234 -0.996 -0.713 0.00 0.00 +0.072 A ATOM 23 C LIG 1 -1.437 -2.336 -1.027 0.00 0.00 +0.135 A ATOM 24 F LIG 1 -0.428 -3.217 -0.981 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -2.700 -2.787 -1.398 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -3.776 -1.896 -1.428 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.599 -0.550 -1.069 0.00 0.00 -0.041 A ATOM 28 C LIG 1 -2.315 -0.104 -0.721 0.00 0.00 +0.020 A BRANCH 27 29 ATOM 29 C LIG 1 -4.762 0.416 -1.077 0.00 0.00 +0.094 C BRANCH 29 30 ATOM 30 C LIG 1 -5.973 -0.075 -0.293 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -5.905 -0.130 1.209 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -4.774 0.253 1.912 0.00 0.00 -0.342 N ATOM 33 H LIG 1 -4.092 0.819 1.418 0.00 0.00 +0.146 HD ATOM 34 C LIG 1 -4.802 0.432 3.356 0.00 0.00 +0.102 C ATOM 35 C LIG 1 -5.664 -0.662 3.982 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -7.055 -0.714 3.335 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -7.002 -0.585 1.837 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -8.200 -0.979 1.064 0.00 0.00 +0.270 A ATOM 39 O LIG 1 -9.222 -1.376 1.614 0.00 0.00 -0.266 OA ATOM 40 N LIG 1 -8.100 -0.870 -0.297 0.00 0.00 -0.243 N ATOM 41 H LIG 1 -8.913 -1.135 -0.843 0.00 0.00 +0.192 HD ATOM 42 N LIG 1 -7.015 -0.429 -0.989 0.00 0.00 -0.174 NA ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 7 22 TORSDOF 4