REMARK Name = BDB040321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.835 0.207 -1.099 0.00 0.00 -0.263 N ATOM 2 C LIG 1 2.057 0.066 -1.766 0.00 0.00 +0.251 C ATOM 3 O LIG 1 2.322 -0.036 -2.949 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.106 0.051 -0.738 0.00 0.00 +0.043 A ATOM 5 C LIG 1 4.475 -0.067 -0.903 0.00 0.00 +0.018 A ATOM 6 C LIG 1 5.285 -0.059 0.243 0.00 0.00 -0.029 A ATOM 7 C LIG 1 4.674 0.081 1.516 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.278 0.200 1.667 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.508 0.181 0.508 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.026 0.284 0.343 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.920 0.493 -1.440 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -1.611 0.402 -0.906 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.453 0.284 -1.699 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.622 0.248 -3.084 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.894 0.322 -3.652 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.021 0.439 -2.841 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.236 0.606 -0.473 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.394 1.540 -0.990 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -4.749 2.699 -0.202 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.613 3.549 0.394 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -3.881 3.462 -0.905 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.107 1.638 0.714 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -4.631 -0.840 -0.099 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -7.410 -1.863 -1.082 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -7.077 -1.445 0.253 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.869 -0.989 0.715 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -5.987 -0.733 2.002 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -7.280 -0.999 2.378 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -7.923 -1.428 1.318 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 2.636 0.339 3.021 0.00 0.00 +0.418 C ATOM 31 F LIG 1 3.524 0.364 4.051 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.903 1.481 3.126 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.774 -0.680 3.287 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 6.796 -0.172 0.093 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 C LIG 1 7.333 -1.308 0.928 0.00 0.00 +0.010 C ATOM 36 C LIG 1 7.922 -1.152 2.314 0.00 0.00 +0.006 C ATOM 37 C LIG 1 8.819 -1.477 1.152 0.00 0.00 +0.006 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 N LIG 1 7.436 1.106 0.381 0.00 0.00 -0.323 NA ATOM 39 H LIG 1 7.194 1.400 1.323 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 7.050 1.813 -0.242 0.00 0.00 +0.119 HD ENDBRANCH 34 38 ENDBRANCH 6 34 TORSDOF 8