REMARK Name = BDB010961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.555 0.678 -0.449 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.650 0.372 -1.085 0.00 0.00 +0.267 A ATOM 3 O LIG 1 0.865 -0.563 -1.853 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.811 1.222 -0.728 0.00 0.00 +0.066 A ATOM 5 C LIG 1 1.645 2.204 0.250 0.00 0.00 +0.090 A ATOM 6 C LIG 1 2.741 3.002 0.609 0.00 0.00 +0.081 A ATOM 7 C LIG 1 3.986 2.795 -0.020 0.00 0.00 +0.019 A ATOM 8 C LIG 1 4.157 1.803 -0.996 0.00 0.00 -0.032 A ATOM 9 N LIG 1 0.406 2.413 0.863 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 3.052 1.022 -1.349 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.592 1.681 0.490 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -2.945 -1.251 -2.389 0.00 0.00 +0.066 A ATOM 13 N LIG 1 -1.832 -0.582 -2.026 0.00 0.00 -0.230 NA ATOM 14 C LIG 1 -1.741 -0.049 -0.793 0.00 0.00 +0.142 A ATOM 15 C LIG 1 -2.801 -0.187 0.112 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -3.978 -0.887 -0.224 0.00 0.00 -0.028 A ATOM 17 C LIG 1 -4.013 -1.424 -1.522 0.00 0.00 +0.032 A BRANCH 16 18 ATOM 18 C LIG 1 -5.220 -1.088 0.779 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -5.027 -0.838 2.313 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -5.743 -2.167 2.626 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.178 -2.067 3.118 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.535 -2.581 1.156 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -6.483 -0.319 0.193 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.634 1.028 0.006 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -5.694 2.078 0.283 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.867 1.195 -0.545 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.441 0.026 -0.701 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.564 -0.929 -0.247 0.00 0.00 -0.134 NA ENDBRANCH 18 23 ENDBRANCH 16 18 BRANCH 12 30 ATOM 29 C LIG 1 -3.948 -2.178 -4.494 0.00 0.00 +0.010 C ATOM 30 C LIG 1 -2.901 -1.800 -3.748 0.00 0.00 +0.020 C ENDBRANCH 12 30 ENDBRANCH 1 14 BRANCH 6 31 ATOM 31 C LIG 1 2.590 4.072 1.659 0.00 0.00 +0.419 C ATOM 32 F LIG 1 2.212 3.589 2.876 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.756 4.748 1.894 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.685 5.035 1.325 0.00 0.00 -0.166 F ENDBRANCH 6 31 BRANCH 8 35 ATOM 35 C LIG 1 5.503 1.585 -1.659 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 6.437 0.704 -0.958 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 6.084 -0.718 -0.995 0.00 0.00 +0.088 C ATOM 38 C LIG 1 6.769 -1.555 0.107 0.00 0.00 +0.000 C ATOM 39 C LIG 1 6.770 -3.038 -0.255 0.00 0.00 +0.009 C ATOM 40 C LIG 1 8.185 -1.042 0.368 0.00 0.00 +0.006 C ATOM 41 C LIG 1 8.174 0.441 0.751 0.00 0.00 +0.016 C ATOM 42 C LIG 1 6.886 1.169 0.346 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 7