REMARK Name = BDB020022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.664 -1.138 0.407 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -1.393 -1.670 0.150 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.476 -0.981 -0.653 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.834 0.242 -1.234 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.101 0.793 -0.995 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.998 0.101 -0.164 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.983 -3.696 -0.455 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -4.249 -3.055 0.881 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -3.620 -1.848 1.272 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -3.925 -1.304 2.537 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -4.813 -1.941 3.403 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -5.405 -3.131 3.012 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -6.254 -3.750 3.843 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -5.132 -3.692 1.770 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 0.860 -1.592 -0.883 0.00 0.00 +0.245 C ATOM 16 N LIG 1 1.906 -0.710 -1.053 0.00 0.00 -0.305 N ATOM 17 H LIG 1 1.764 0.255 -0.787 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 0.991 -2.810 -0.879 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 3.278 -1.178 -1.169 0.00 0.00 +0.100 C ATOM 20 C LIG 1 3.546 -1.813 -2.538 0.00 0.00 +0.033 C BRANCH 19 21 ATOM 21 C LIG 1 4.229 -0.027 -0.875 0.00 0.00 -0.027 A ATOM 22 C LIG 1 4.939 -0.002 0.340 0.00 0.00 +0.020 A ATOM 23 C LIG 1 5.807 1.058 0.652 0.00 0.00 +0.090 A ATOM 24 C LIG 1 5.949 2.096 -0.264 0.00 0.00 +0.135 A ATOM 25 F LIG 1 6.766 3.122 0.008 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.250 2.099 -1.466 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.390 1.043 -1.770 0.00 0.00 +0.008 A BRANCH 23 28 ATOM 28 C LIG 1 6.577 1.108 1.937 0.00 0.00 +0.420 C ATOM 29 F LIG 1 6.261 2.189 2.701 0.00 0.00 -0.166 F ATOM 30 F LIG 1 6.355 0.022 2.733 0.00 0.00 -0.166 F ATOM 31 F LIG 1 7.925 1.151 1.749 0.00 0.00 -0.166 F ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 32 ATOM 32 C LIG 1 -2.494 2.127 -1.590 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -2.111 3.215 -0.720 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -2.905 3.705 0.286 0.00 0.00 +0.296 A ATOM 35 N LIG 1 -4.099 3.375 0.625 0.00 0.00 -0.250 NA ATOM 36 H LIG 1 -4.348 3.971 1.423 0.00 0.00 +0.191 HD ATOM 37 O LIG 1 -2.245 4.703 0.990 0.00 0.00 -0.431 OA ATOM 38 C LIG 1 -1.016 4.740 0.319 0.00 0.00 +0.217 A ATOM 39 C LIG 1 -0.919 3.874 -0.682 0.00 0.00 +0.129 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7