REMARK Name = BDB030876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.574 -1.563 1.353 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.269 -2.811 1.847 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -0.888 -3.354 1.339 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.667 -2.749 0.423 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.274 -1.551 -0.018 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.177 -0.932 0.420 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.122 1.007 -0.026 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.831 1.044 1.355 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.966 1.936 2.594 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.671 0.406 1.821 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.796 -0.266 0.967 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.741 -0.803 1.770 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.979 -0.411 3.072 0.00 0.00 +0.093 A ATOM 14 C LIG 1 3.094 -0.294 -0.409 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.152 0.298 3.092 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.577 0.705 3.915 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 4.250 0.341 -0.888 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.785 1.755 -1.746 0.00 0.00 +0.404 C ATOM 19 N LIG 1 6.292 1.652 -0.479 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.863 2.110 0.220 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 6.315 1.305 -2.779 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.575 2.660 -2.953 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.941 2.472 -1.687 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 1.085 -3.546 2.842 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.725 -4.859 2.951 0.00 0.00 -0.166 F ATOM 26 F LIG 1 2.416 -3.568 2.562 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.966 -3.043 4.103 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -1.999 -0.872 -0.978 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -1.676 0.090 -0.964 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.450 -1.054 -0.977 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -3.993 -0.599 -2.358 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -5.422 -0.284 -2.331 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -5.756 -0.104 -3.278 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 -5.749 0.844 -1.440 0.00 0.00 +0.014 C ATOM 35 C LIG 1 -7.115 0.516 -0.811 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -5.890 2.135 -2.266 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -4.687 1.062 -0.332 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -4.102 -0.257 0.171 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6