REMARK Name = BDB030907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.928 -0.024 -0.518 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -2.633 -0.844 0.619 0.00 0.00 +0.000 A ATOM 3 C LIG 1 -1.392 -0.573 1.267 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -0.520 0.450 0.885 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.600 0.440 1.775 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.419 -0.617 2.638 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.866 1.252 -0.211 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -0.780 -1.202 2.335 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -1.152 -2.009 2.814 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.054 1.001 -0.899 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.779 1.291 1.771 0.00 0.00 +0.090 A ATOM 12 C LIG 1 2.187 2.025 2.859 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.349 2.734 2.660 0.00 0.00 +0.129 A ATOM 14 N LIG 1 4.042 2.743 1.505 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.548 2.025 0.492 0.00 0.00 +0.216 A ATOM 16 N LIG 1 2.438 1.295 0.591 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.474 2.075 4.158 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.133 2.273 4.052 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.638 0.943 4.899 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.918 3.087 4.962 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 4.270 2.079 -0.680 0.00 0.00 -0.309 N ATOM 22 H LIG 1 5.191 2.432 -0.445 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.238 0.983 -1.643 0.00 0.00 +0.087 C ATOM 24 C LIG 1 2.917 0.912 -2.454 0.00 0.00 +0.103 C ATOM 25 N LIG 1 2.638 -0.393 -3.087 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 2.071 -0.938 -2.433 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 3.869 -1.122 -3.372 0.00 0.00 +0.081 C ATOM 28 C LIG 1 4.632 -1.479 -2.094 0.00 0.00 +0.017 C ATOM 29 C LIG 1 4.602 -0.374 -1.032 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -4.608 0.419 -2.339 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -4.096 -0.271 -1.276 0.00 0.00 -0.251 N ATOM 32 H LIG 1 -4.664 -1.072 -1.060 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -4.193 1.440 -2.862 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -6.384 0.372 -3.865 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -5.729 -0.237 -2.750 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -3.581 -1.937 1.112 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -3.002 -3.335 0.878 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -4.012 -1.739 2.570 0.00 0.00 +0.012 C ENDBRANCH 2 36 TORSDOF 7