REMARK Name = BDB035568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.001 -0.355 0.125 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.616 -0.417 -0.136 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.892 0.654 -0.672 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -1.595 1.832 -0.966 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.969 1.968 -0.719 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -3.646 0.855 -0.212 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.506 0.555 -0.925 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.346 -0.505 -0.565 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.127 -1.527 0.059 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.685 -0.180 -1.073 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.848 -0.922 -0.982 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.012 -0.397 -1.560 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.967 0.868 -2.192 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.774 1.614 -2.274 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.633 1.058 -1.702 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.241 1.598 -1.627 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.724 2.954 -2.957 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.260 3.936 -2.134 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.893 2.952 -4.035 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.932 3.384 -3.411 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.314 -1.166 -1.470 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.910 -0.995 -0.146 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.900 -0.005 0.094 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.233 -1.640 -0.026 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.806 -1.242 1.367 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.502 -0.037 0.703 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.334 -0.743 -0.656 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.254 -3.128 -0.313 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 -3.995 -2.114 2.888 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.801 -1.247 1.911 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -3.825 -1.612 0.750 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -3.045 -2.518 1.752 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.537 -2.432 -0.430 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -5.342 -3.544 -0.373 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -5.778 -4.309 0.763 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -5.702 -3.816 -1.661 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -5.157 -2.941 -2.468 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -4.423 -2.076 -1.698 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -4.017 -3.932 4.492 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -4.732 -3.187 3.515 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.597 3.153 -1.105 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -2.981 3.961 -1.070 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.990 3.449 -0.773 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -5.136 3.856 0.696 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -4.951 5.365 0.687 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -5.703 5.793 -0.559 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -5.450 4.681 -1.576 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10