REMARK Name = BDB025459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.618 0.933 -0.529 0.00 0.00 -0.175 NA ATOM 2 C LIG 1 2.804 -0.229 -1.032 0.00 0.00 +0.166 C ATOM 3 C LIG 1 1.348 0.131 -1.080 0.00 0.00 +0.084 A ATOM 4 N LIG 1 0.388 -0.748 -1.359 0.00 0.00 -0.166 NA ATOM 5 N LIG 1 -0.784 -0.049 -1.196 0.00 0.00 -0.185 N ATOM 6 C LIG 1 -0.518 1.329 -1.079 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -1.989 -0.786 -1.155 0.00 0.00 +0.257 C ATOM 8 O LIG 1 -2.026 -1.922 -1.625 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.844 1.438 -0.919 0.00 0.00 +0.018 A ATOM 10 C LIG 1 1.739 2.604 -0.685 0.00 0.00 +0.057 C ATOM 11 C LIG 1 3.177 2.247 -1.108 0.00 0.00 +0.114 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.165 -0.114 -0.471 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.794 -0.978 0.618 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -5.191 -0.956 0.800 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.763 -1.740 1.814 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -4.970 -2.539 2.636 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -3.595 -2.541 2.460 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -2.829 -3.293 3.260 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -6.021 -0.101 0.076 0.00 0.00 -0.344 N ATOM 20 H LIG 1 -6.918 -0.514 -0.166 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 -5.448 0.788 -0.917 0.00 0.00 +0.102 C ATOM 22 C LIG 1 -3.000 -1.765 1.472 0.00 0.00 +0.044 A ATOM 23 C LIG 1 -4.209 0.187 -1.555 0.00 0.00 +0.036 C ENDBRANCH 7 12 BRANCH 1 24 ATOM 24 S LIG 1 3.978 0.931 1.126 0.00 0.00 +0.034 S ATOM 25 O LIG 1 4.257 2.300 1.515 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 2.959 0.174 1.817 0.00 0.00 -0.158 OA BRANCH 24 28 ATOM 27 C LIG 1 6.618 0.704 0.356 0.00 0.00 +0.033 C ATOM 28 C LIG 1 5.545 0.034 1.209 0.00 0.00 +0.142 C ATOM 29 C LIG 1 5.407 -1.440 0.856 0.00 0.00 +0.033 C ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 6 30 ATOM 30 N LIG 1 -1.436 2.328 -1.133 0.00 0.00 -0.343 N ATOM 31 H LIG 1 -1.087 3.287 -1.116 0.00 0.00 +0.144 HD ATOM 32 H LIG 1 -2.211 2.264 -1.789 0.00 0.00 +0.144 HD ENDBRANCH 6 30 TORSDOF 4