REMARK Name = BDB025729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.022 -0.029 0.378 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.370 -1.387 0.176 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.655 -2.332 0.124 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.986 -1.937 0.269 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.927 -2.891 0.191 0.00 0.00 -0.205 F ATOM 6 C LIG 1 2.355 -0.598 0.469 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.318 0.351 0.522 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.728 -1.725 0.011 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.193 -1.669 -1.399 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -2.934 -2.966 -1.845 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.455 -2.751 -3.273 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.047 -3.366 -0.940 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -4.447 -4.758 -1.155 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.726 -3.130 0.493 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.595 -1.966 0.987 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.223 -2.875 0.784 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.762 -0.195 0.616 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.296 0.943 0.044 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.584 1.338 0.164 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 6.410 0.574 0.896 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.993 -0.554 1.493 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.696 -0.908 1.340 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.751 0.946 1.012 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.986 2.384 0.813 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.492 2.684 0.874 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.079 2.205 2.095 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.906 0.783 2.194 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.420 0.391 2.198 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.086 2.234 0.642 0.00 0.00 +0.248 C ATOM 30 N LIG 1 -1.103 0.874 0.433 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -1.998 0.397 0.348 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.106 2.923 0.901 0.00 0.00 -0.270 OA BRANCH 29 35 ATOM 33 C LIG 1 -4.649 3.073 -0.384 0.00 0.00 +0.034 A ATOM 34 C LIG 1 -3.398 2.455 -0.339 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -2.422 2.891 0.570 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -2.684 3.975 1.412 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.929 4.599 1.370 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -4.907 4.145 0.481 0.00 0.00 +0.023 A BRANCH 33 41 ATOM 39 C LIG 1 -6.966 1.534 -2.937 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -5.657 1.670 -2.200 0.00 0.00 +0.214 C ATOM 41 N LIG 1 -5.687 2.682 -1.256 0.00 0.00 -0.286 N ATOM 42 H LIG 1 -6.548 3.210 -1.184 0.00 0.00 +0.155 HD ATOM 43 O LIG 1 -4.704 0.950 -2.477 0.00 0.00 -0.276 OA ENDBRANCH 33 41 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 6