REMARK Name = BDB028948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.264 -4.175 -2.166 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -0.924 -2.792 -1.911 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -1.786 -2.053 -1.092 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -2.807 -2.512 -0.589 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -1.351 -0.685 -0.902 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -1.871 0.428 -0.187 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.002 1.484 -0.418 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.011 1.040 -1.233 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.192 -0.280 -1.529 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.634 -1.016 -2.309 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 0.221 -2.239 -2.467 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.050 0.554 0.652 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.950 1.607 0.455 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.093 1.730 1.260 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.318 0.814 2.298 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.422 -0.244 2.487 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.659 -1.407 3.743 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.296 -0.375 1.669 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.019 2.849 0.958 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.633 3.893 0.453 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.344 2.647 1.245 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.711 1.699 1.248 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.964 3.352 0.861 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.383 0.935 3.155 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.737 1.843 3.095 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.107 1.848 -1.732 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 2.352 1.700 -0.881 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.004 0.486 -1.040 0.00 0.00 -0.282 N ATOM 29 H LIG 1 2.534 -0.200 -1.637 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 2.724 2.619 -0.154 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.172 0.055 -0.438 0.00 0.00 +0.069 A ATOM 32 C LIG 1 4.673 -1.296 -0.768 0.00 0.00 +0.067 A ATOM 33 CL LIG 1 3.808 -2.273 -1.908 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 5.800 -1.794 -0.220 0.00 0.00 +0.068 A ATOM 35 C LIG 1 6.541 -1.012 0.704 0.00 0.00 +0.139 A ATOM 36 N LIG 1 6.054 0.256 0.993 0.00 0.00 -0.305 N ATOM 37 C LIG 1 6.926 0.815 1.892 0.00 0.00 +0.112 A ATOM 38 C LIG 1 7.896 -0.137 2.105 0.00 0.00 +0.131 A ATOM 39 N LIG 1 7.651 -1.265 1.364 0.00 0.00 -0.236 NA ATOM 40 C LIG 1 4.895 0.785 0.436 0.00 0.00 +0.117 A ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6