REMARK Name = BDB022563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.935 1.237 1.187 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -2.252 0.044 0.837 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.856 -0.015 0.882 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.095 1.091 1.300 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.779 2.254 1.679 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.175 2.328 1.626 0.00 0.00 +0.025 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.628 5.329 0.242 0.00 0.00 +0.132 C ATOM 8 N LIG 1 -5.413 3.918 0.507 0.00 0.00 -0.302 N ATOM 9 C LIG 1 -5.364 3.499 1.837 0.00 0.00 +0.233 C ATOM 10 O LIG 1 -5.610 4.263 2.774 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -5.089 2.009 2.113 0.00 0.00 +0.201 C ATOM 12 N LIG 1 -4.345 1.276 1.058 0.00 0.00 -0.318 N ATOM 13 C LIG 1 -4.780 1.639 -0.307 0.00 0.00 +0.124 C ATOM 14 C LIG 1 -4.727 3.153 -0.530 0.00 0.00 +0.126 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 1.376 1.026 1.337 0.00 0.00 +0.018 A ATOM 16 C LIG 1 2.105 1.373 2.486 0.00 0.00 +0.131 A ATOM 17 F LIG 1 1.467 1.773 3.597 0.00 0.00 -0.205 F ATOM 18 C LIG 1 3.498 1.316 2.520 0.00 0.00 +0.040 A ATOM 19 C LIG 1 4.205 0.901 1.392 0.00 0.00 +0.016 A ATOM 20 C LIG 1 3.508 0.538 0.234 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.106 0.613 0.207 0.00 0.00 +0.024 A BRANCH 20 22 ATOM 22 C LIG 1 4.216 0.109 -1.000 0.00 0.00 +0.244 C ATOM 23 N LIG 1 5.369 -0.625 -0.813 0.00 0.00 -0.308 N ATOM 24 H LIG 1 5.653 -0.878 0.122 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 3.757 0.396 -2.099 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 6.194 -1.060 -1.935 0.00 0.00 +0.073 C ATOM 27 C LIG 1 7.094 0.081 -2.433 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.221 0.404 -1.453 0.00 0.00 +0.002 C ATOM 29 C LIG 1 9.044 -0.835 -1.116 0.00 0.00 +0.000 C ATOM 30 C LIG 1 8.168 -1.970 -0.595 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.025 -2.293 -1.557 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 32 ATOM 32 N LIG 1 -3.072 -1.059 0.503 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.061 -0.840 0.600 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.687 -2.337 0.186 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.552 -2.777 0.064 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.850 -3.254 0.029 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -4.686 -3.302 -1.164 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.705 -4.184 -1.216 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.979 -5.093 -0.075 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.909 -5.888 -0.109 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -5.130 -4.976 0.997 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -5.306 -5.609 1.770 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -4.085 -4.088 1.054 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -4.373 -2.380 -2.299 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -4.608 -1.086 -1.962 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.086 -2.465 -2.708 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.144 -2.629 -3.391 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7