REMARK Name = BDB022596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.482 0.895 -0.060 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.042 -0.429 -0.305 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.678 -0.737 -0.303 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.290 0.254 -0.062 0.00 0.00 -0.011 A ATOM 5 C LIG 1 -0.156 1.563 0.179 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.519 1.879 0.180 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.284 3.292 2.406 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -5.232 2.217 1.858 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -6.173 2.863 0.904 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -7.557 2.495 1.215 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.849 2.568 -0.519 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -6.329 3.724 -1.403 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.334 2.339 -0.770 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.871 1.155 -0.025 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.458 0.980 1.325 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.727 -0.072 -0.058 0.00 0.00 +0.053 A ATOM 17 C LIG 1 2.331 -0.757 -1.122 0.00 0.00 +0.134 A ATOM 18 F LIG 1 1.607 -1.114 -2.194 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.691 -1.079 -1.125 0.00 0.00 +0.044 A ATOM 20 C LIG 1 4.504 -0.720 -0.046 0.00 0.00 -0.028 A ATOM 21 C LIG 1 3.925 -0.024 1.022 0.00 0.00 +0.044 A ATOM 22 C LIG 1 2.563 0.288 1.008 0.00 0.00 +0.134 A ATOM 23 F LIG 1 2.064 0.948 2.065 0.00 0.00 -0.205 F BRANCH 20 24 ATOM 24 C LIG 1 5.977 -1.049 -0.035 0.00 0.00 +0.116 C BRANCH 24 25 ATOM 25 N LIG 1 6.769 0.161 -0.250 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 6.465 0.594 -1.122 0.00 0.00 +0.123 HD BRANCH 25 27 ATOM 27 C LIG 1 8.211 -0.106 -0.318 0.00 0.00 +0.054 C ATOM 28 C LIG 1 8.774 -0.557 1.044 0.00 0.00 +0.019 C ATOM 29 C LIG 1 10.272 -0.284 1.214 0.00 0.00 +0.002 C ATOM 30 C LIG 1 11.000 -0.211 -0.120 0.00 0.00 +0.000 C ATOM 31 C LIG 1 10.439 0.900 -1.007 0.00 0.00 +0.002 C ATOM 32 C LIG 1 8.941 1.152 -0.804 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 4 16 BRANCH 2 33 ATOM 33 N LIG 1 -3.059 -1.372 -0.568 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.979 -0.939 -0.575 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.933 -2.712 -0.825 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.915 -3.388 -0.867 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.250 -3.351 -1.093 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -5.158 -3.783 -0.038 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -6.332 -4.354 -0.376 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -6.700 -4.540 -1.803 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -7.769 -5.044 -2.120 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -5.772 -4.109 -2.719 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -6.016 -4.251 -3.693 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -4.573 -3.533 -2.383 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -4.743 -3.593 1.388 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -3.557 -4.179 1.672 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.635 -2.277 1.704 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.650 -4.114 2.257 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 8