REMARK Name = BDB035571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.114 -0.134 -0.532 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.706 -0.065 -0.598 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.978 1.106 -0.350 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.695 2.278 -0.083 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.094 2.290 0.004 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.767 1.089 -0.246 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.443 1.108 -0.379 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.270 -0.020 -0.353 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.000 -1.202 -0.240 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.653 0.464 -0.449 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.824 -0.268 -0.493 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.035 0.433 -0.593 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.023 1.848 -0.625 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.819 2.579 -0.571 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.634 1.854 -0.486 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.222 2.337 -0.403 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.805 4.083 -0.608 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.043 4.646 -0.596 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.181 4.564 -1.719 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.137 4.619 0.451 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.343 -0.327 -0.626 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.716 -0.738 0.726 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.871 0.094 1.293 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.840 -1.693 0.745 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.993 -2.176 2.219 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.003 -3.317 1.911 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.322 -3.122 0.415 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.116 -1.201 0.094 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.997 -2.197 -1.185 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.228 -1.764 0.085 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -3.963 -1.495 -0.805 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -4.959 -1.417 -2.017 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -3.052 -2.804 -0.849 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -2.250 -3.307 0.142 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.005 -2.782 1.457 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -1.690 -4.439 -0.368 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -2.146 -4.647 -1.581 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.002 -3.617 -1.885 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -8.331 -2.485 -0.597 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -7.355 -1.716 -1.286 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.731 3.518 0.213 0.00 0.00 -0.340 N ATOM 42 H LIG 1 -3.140 4.151 0.750 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -5.170 3.617 0.507 0.00 0.00 +0.081 C ATOM 44 C LIG 1 -5.936 3.729 -0.816 0.00 0.00 +0.029 C BRANCH 43 45 ATOM 45 C LIG 1 -5.469 4.865 1.359 0.00 0.00 +0.140 C BRANCH 45 46 ATOM 46 C LIG 1 -4.979 4.701 2.734 0.00 0.00 +0.064 C ATOM 47 N LIG 1 -4.588 4.582 3.820 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 12