REMARK Name = BDB011368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.084 0.158 0.992 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.164 -0.014 -0.054 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.041 -0.304 0.518 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.433 -0.605 0.082 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.042 -0.953 1.410 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.137 -0.766 2.486 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.290 -0.914 3.686 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.104 -0.379 1.872 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.421 -0.068 2.196 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.375 -1.450 1.544 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.108 -1.871 0.422 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.418 -2.349 0.549 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.269 -2.852 -0.862 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.016 -2.420 1.800 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.268 -2.875 1.942 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.314 -2.018 2.926 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.004 -1.539 2.796 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.472 -0.369 0.373 0.00 0.00 +0.228 A ATOM 19 C LIG 1 3.495 0.505 0.820 0.00 0.00 +0.078 A ATOM 20 C LIG 1 3.965 1.761 1.134 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.253 2.140 1.002 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.106 1.211 0.564 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.770 -0.033 0.218 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.423 1.582 0.413 0.00 0.00 -0.327 N ATOM 25 H LIG 1 7.493 2.585 0.314 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.876 1.008 -0.283 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 5.159 -2.529 -0.242 0.00 0.00 +0.279 C ATOM 28 O LIG 1 4.071 -1.650 0.028 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.130 0.582 -0.572 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.649 0.467 -1.873 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.300 1.544 -2.482 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.444 2.756 -1.801 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.936 2.884 -0.506 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.286 1.806 0.103 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.108 3.861 -2.428 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.641 4.755 -2.941 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.483 0.111 -1.478 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.105 1.483 -2.031 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.932 -1.030 -2.333 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7