REMARK Name = BDB056000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.558 0.073 0.586 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.158 -1.145 -0.006 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.483 -1.479 -0.705 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.120 -1.866 0.722 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.978 -0.161 0.772 0.00 0.00 +0.106 C BRANCH 5 10 ATOM 6 N LIG 1 -4.024 0.931 -0.663 0.00 0.00 -0.268 N ATOM 7 C LIG 1 -2.832 1.374 -1.255 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.662 2.515 -1.693 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -1.742 0.319 -1.495 0.00 0.00 +0.181 C ATOM 10 N LIG 1 -1.637 -0.724 -0.442 0.00 0.00 -0.286 NA ATOM 11 C LIG 1 -2.976 -1.334 -0.199 0.00 0.00 +0.033 C ATOM 12 C LIG 1 -2.924 -2.424 0.899 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -3.472 -2.058 -1.478 0.00 0.00 +0.029 C ATOM 14 C LIG 1 -4.001 -0.252 0.215 0.00 0.00 +0.135 C BRANCH 6 17 ATOM 15 C LIG 1 -6.845 0.263 -1.344 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.427 1.532 -0.652 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -5.078 1.861 -0.387 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -4.777 3.106 0.184 0.00 0.00 +0.062 A ATOM 19 C LIG 1 -5.798 3.986 0.523 0.00 0.00 +0.125 A ATOM 20 F LIG 1 -5.494 5.162 1.089 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -7.127 3.660 0.305 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -7.441 2.436 -0.282 0.00 0.00 +0.008 A ENDBRANCH 6 17 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.216 0.441 1.940 0.00 0.00 +0.133 C BRANCH 23 24 ATOM 24 O LIG 1 1.209 -0.699 2.808 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 2.129 -1.034 2.887 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 2.612 1.099 1.859 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 3.688 0.481 0.914 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 C LIG 1 4.001 -0.963 1.315 0.00 0.00 +0.221 C ATOM 29 N LIG 1 4.619 -1.861 0.503 0.00 0.00 -0.284 N ATOM 30 H LIG 1 4.946 -2.654 1.044 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 3.787 -1.337 2.478 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 4.787 -1.981 -0.887 0.00 0.00 +0.052 A ATOM 33 C LIG 1 4.072 -1.312 -1.872 0.00 0.00 +0.134 A ATOM 34 N LIG 1 4.277 -1.464 -3.208 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 5.220 -2.349 -3.585 0.00 0.00 +0.111 A ATOM 36 C LIG 1 5.960 -3.099 -2.691 0.00 0.00 +0.021 A ATOM 37 C LIG 1 5.731 -2.914 -1.328 0.00 0.00 +0.026 A ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 4.964 1.387 0.943 0.00 0.00 -0.005 C ATOM 39 C LIG 1 5.891 1.176 -0.255 0.00 0.00 +0.008 C ATOM 40 C LIG 1 5.779 1.279 2.238 0.00 0.00 +0.008 C ENDBRANCH 27 38 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 11