REMARK Name = BDB010112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.826 -1.368 1.224 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.680 -1.100 0.488 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.367 -1.763 1.086 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.183 -2.281 2.246 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -0.517 -2.962 3.169 0.00 0.00 -0.214 NA ATOM 6 C LIG 1 -1.803 -3.093 2.843 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -2.424 -2.652 1.733 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 -1.714 -1.972 0.804 0.00 0.00 +0.151 A ATOM 9 N LIG 1 1.521 -2.031 2.323 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.740 -1.416 -1.907 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.090 -0.950 -0.637 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.801 -1.386 -0.298 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.176 -0.930 0.871 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.861 -0.050 1.715 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.136 0.402 1.376 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.744 -0.039 0.200 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 8 17 ATOM 17 N LIG 1 -2.305 -1.563 -0.395 0.00 0.00 -0.310 N ATOM 18 C LIG 1 -3.746 -1.208 -0.304 0.00 0.00 +0.078 C ATOM 19 C LIG 1 -4.438 -2.105 -1.345 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -3.336 -2.423 -2.338 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.135 -2.606 -1.425 0.00 0.00 +0.107 C BRANCH 18 22 ATOM 22 C LIG 1 -3.922 0.276 -0.668 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -5.343 0.877 -0.478 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -4.896 1.375 0.907 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -3.445 1.297 0.402 0.00 0.00 +0.005 C ENDBRANCH 18 22 ENDBRANCH 8 17 BRANCH 2 26 ATOM 26 C LIG 1 0.600 -0.221 -0.673 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 1.018 1.201 -0.369 0.00 0.00 -0.028 A ATOM 28 C LIG 1 2.020 1.819 -1.132 0.00 0.00 +0.006 A ATOM 29 C LIG 1 2.415 3.131 -0.859 0.00 0.00 +0.013 A ATOM 30 C LIG 1 1.804 3.860 0.171 0.00 0.00 +0.055 A ATOM 31 C LIG 1 0.798 3.246 0.929 0.00 0.00 +0.013 A ATOM 32 C LIG 1 0.405 1.933 0.657 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 2.253 5.266 0.483 0.00 0.00 +0.417 C ATOM 34 F LIG 1 1.265 6.037 1.018 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.694 5.942 -0.615 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.279 5.298 1.378 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 6