REMARK Name = BDB025713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.207 -0.654 -0.176 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.873 0.704 0.035 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.467 1.104 0.085 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.511 0.172 -0.062 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.153 -1.169 -0.269 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.104 -2.106 -0.407 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.177 -1.583 -0.328 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.980 -2.224 -2.920 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.510 -1.859 -1.509 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.800 -2.990 -0.587 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.165 -2.896 -0.060 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.816 -3.121 0.516 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.867 -4.279 0.177 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.037 -1.834 0.912 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.572 -1.012 -0.226 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.012 -1.464 -1.560 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.921 0.598 -0.000 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.385 1.486 0.983 0.00 0.00 +0.034 A ATOM 19 C LIG 1 4.730 1.873 1.017 0.00 0.00 +0.114 A ATOM 20 C LIG 1 5.588 1.351 0.060 0.00 0.00 +0.233 A ATOM 21 N LIG 1 5.183 0.508 -0.917 0.00 0.00 -0.220 NA ATOM 22 C LIG 1 3.875 0.150 -0.917 0.00 0.00 +0.123 A BRANCH 19 23 ATOM 23 C LIG 1 5.195 2.771 2.027 0.00 0.00 +0.105 C ATOM 24 N LIG 1 5.536 3.500 2.864 0.00 0.00 -0.191 NA ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 O LIG 1 6.904 1.763 0.076 0.00 0.00 -0.471 OA BRANCH 25 26 ATOM 26 C LIG 1 7.818 0.844 -0.526 0.00 0.00 +0.266 C BRANCH 26 27 ATOM 27 C LIG 1 8.165 -0.278 0.424 0.00 0.00 -0.010 A ATOM 28 C LIG 1 7.772 -1.595 0.148 0.00 0.00 +0.007 A ATOM 29 C LIG 1 8.084 -2.626 1.035 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.787 -2.351 2.207 0.00 0.00 +0.000 A ATOM 31 C LIG 1 9.176 -1.044 2.495 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.865 -0.011 1.610 0.00 0.00 +0.007 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 4 17 BRANCH 2 33 ATOM 33 N LIG 1 -1.968 1.581 0.180 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -2.857 1.089 0.096 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -1.948 2.927 0.446 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -0.965 3.631 0.637 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.314 3.515 0.566 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.287 3.573 -0.521 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.486 4.151 -0.301 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -5.822 4.721 1.027 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -6.915 5.228 1.240 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -4.835 4.636 1.976 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -5.054 5.045 2.878 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -3.609 4.059 1.759 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -3.917 3.023 -1.863 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -2.709 3.457 -2.294 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.816 3.359 -2.825 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.878 1.666 -1.840 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 9