REMARK Name = BDB020828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.175 -0.202 0.103 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -0.584 -0.787 -0.958 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -1.910 -0.440 -1.055 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -2.378 -1.072 -2.170 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -1.427 -1.815 -2.691 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -2.543 0.420 -0.155 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -1.856 0.970 0.808 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.297 -1.641 -1.923 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -0.518 0.638 0.909 0.00 0.00 +0.126 A ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 5.730 -1.017 1.215 0.00 0.00 +0.265 C ATOM 11 N LIG 1 4.372 -0.897 0.887 0.00 0.00 -0.292 N ATOM 12 C LIG 1 3.410 -1.299 1.909 0.00 0.00 +0.113 C ATOM 13 C LIG 1 2.098 -0.526 1.774 0.00 0.00 +0.054 C ATOM 14 C LIG 1 1.602 -0.481 0.346 0.00 0.00 -0.036 C ATOM 15 C LIG 1 2.466 -0.740 -0.656 0.00 0.00 -0.004 C ATOM 16 C LIG 1 3.925 -1.051 -0.497 0.00 0.00 +0.135 C ATOM 17 O LIG 1 6.098 -1.406 2.320 0.00 0.00 -0.268 OA BRANCH 10 23 ATOM 18 C LIG 1 9.430 -0.888 -2.228 0.00 0.00 +0.067 C ATOM 19 C LIG 1 8.313 -0.565 -1.310 0.00 0.00 +0.061 A ATOM 20 N LIG 1 7.787 0.665 -1.293 0.00 0.00 -0.176 NA ATOM 21 N LIG 1 6.848 0.607 -0.328 0.00 0.00 -0.262 N ATOM 22 C LIG 1 6.150 1.818 0.038 0.00 0.00 +0.173 C ATOM 23 C LIG 1 6.683 -0.647 0.200 0.00 0.00 +0.123 A ATOM 24 C LIG 1 7.671 -1.415 -0.383 0.00 0.00 +0.057 A ENDBRANCH 10 23 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 N LIG 1 -3.881 0.713 -0.286 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -4.075 1.538 0.281 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.865 -0.311 0.056 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -6.238 0.181 -0.285 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -6.999 0.958 0.583 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -6.679 1.491 1.930 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -8.071 1.965 2.349 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -8.866 2.193 1.164 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -8.252 1.429 0.207 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -8.801 1.160 -1.031 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -8.058 0.379 -1.915 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.795 -0.098 -1.541 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -6.104 -0.838 -2.419 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 5