REMARK Name = BDB025716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.550 0.848 -0.272 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.851 0.653 -0.225 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.721 1.748 -0.235 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.229 3.065 -0.302 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.164 3.233 -0.351 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.693 4.466 -0.422 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.044 2.152 -0.333 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.009 -1.890 -2.538 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.124 -1.724 -1.298 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.865 -1.904 -0.012 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 5.025 -1.020 0.112 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.890 -1.753 1.112 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.520 -1.953 2.494 0.00 0.00 +0.026 C ATOM 14 C LIG 1 2.083 -0.422 1.071 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.386 -0.297 -0.234 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.318 -0.392 -1.382 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -2.153 4.216 -0.316 0.00 0.00 -0.014 A ATOM 18 C LIG 1 -1.954 5.322 0.531 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -2.834 6.412 0.520 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -3.933 6.411 -0.342 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -4.149 5.326 -1.188 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.267 4.242 -1.174 0.00 0.00 +0.008 A BRANCH 19 23 ATOM 23 C LIG 1 -2.608 7.526 1.394 0.00 0.00 +0.099 C ATOM 24 N LIG 1 -2.427 8.428 2.102 0.00 0.00 -0.191 NA ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 25 ATOM 25 N LIG 1 -1.271 -0.694 -0.171 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -0.476 -1.333 -0.164 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -2.550 -1.187 -0.184 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -3.593 -0.551 -0.269 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.591 -2.678 -0.153 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -2.146 -3.488 0.976 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -2.247 -4.831 0.900 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -2.801 -5.484 -0.311 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -2.883 -6.702 -0.394 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -3.209 -4.636 -1.310 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -3.606 -5.079 -2.131 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -3.118 -3.268 -1.239 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -1.625 -2.807 2.202 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -1.467 -3.666 3.243 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.404 -2.258 1.978 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.440 -1.818 2.639 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 2 25 TORSDOF 6