REMARK Name = BDB030892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 0.756 -1.724 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.842 1.746 -2.547 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.044 2.279 -2.144 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.703 1.899 -1.032 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.134 0.954 -0.278 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.981 0.361 -0.592 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.544 -0.711 0.021 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.213 -1.205 -1.258 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.413 -2.295 -2.252 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.961 -0.882 -1.807 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.033 -0.088 -1.132 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.888 0.047 -1.979 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.132 -0.696 -3.117 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.373 0.396 0.146 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.388 -1.233 -3.010 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.836 -1.821 -3.701 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.620 0.081 0.706 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.352 -0.690 1.757 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.805 -1.042 0.559 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.407 -1.623 -0.009 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.863 -0.000 2.638 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.289 -0.962 3.044 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.591 -1.249 1.831 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.167 2.229 -3.776 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -0.704 3.394 -4.248 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.158 2.492 -3.616 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.263 1.353 -4.814 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.728 0.524 0.893 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -2.292 -0.357 1.142 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.179 0.574 0.956 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.645 0.285 2.391 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -5.923 -0.538 2.245 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -5.596 -1.421 1.045 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -4.837 -0.510 0.083 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 N LIG 1 -7.089 0.309 2.002 0.00 0.00 -0.327 NA ATOM 36 H LIG 1 -6.976 0.865 1.156 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 -7.910 -0.276 1.847 0.00 0.00 +0.118 HD ENDBRANCH 32 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7