REMARK Name = BDB041753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.133 -2.093 -0.157 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.994 -1.119 0.366 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.577 0.018 1.028 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.729 0.474 1.714 0.00 0.00 +0.066 A ATOM 5 N LIG 1 3.808 -0.249 1.391 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 2.847 1.564 2.715 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.139 0.408 1.081 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.616 -0.266 -0.089 0.00 0.00 +0.172 C ATOM 9 N LIG 1 3.385 -1.093 0.410 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.236 -1.763 -0.254 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -1.086 -2.600 -0.579 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.063 1.926 0.995 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.646 2.655 -0.058 0.00 0.00 +0.009 A ATOM 14 C LIG 1 0.505 4.050 -0.148 0.00 0.00 -0.029 A ATOM 15 C LIG 1 -0.212 4.721 0.849 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.796 4.013 1.899 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.666 2.627 1.967 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 C LIG 1 1.147 4.818 -1.278 0.00 0.00 +0.147 C BRANCH 18 19 ATOM 19 N LIG 1 0.950 4.207 -2.616 0.00 0.00 -0.279 N ATOM 20 H LIG 1 1.712 4.445 -3.257 0.00 0.00 +0.158 HD BRANCH 19 21 ATOM 21 C LIG 1 -0.261 3.981 -3.142 0.00 0.00 +0.167 C ATOM 22 N LIG 1 -1.296 3.783 -3.617 0.00 0.00 -0.174 NA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 23 ATOM 23 C LIG 1 4.342 -1.658 -0.479 0.00 0.00 +0.067 A ATOM 24 C LIG 1 5.681 -1.760 -0.073 0.00 0.00 +0.028 A ATOM 25 C LIG 1 6.641 -2.284 -0.941 0.00 0.00 +0.002 A ATOM 26 C LIG 1 6.274 -2.692 -2.223 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.951 -2.566 -2.644 0.00 0.00 +0.002 A ATOM 28 C LIG 1 3.986 -2.042 -1.780 0.00 0.00 +0.028 A ENDBRANCH 9 23 BRANCH 8 29 ATOM 29 N LIG 1 -2.078 -0.108 -0.085 0.00 0.00 -0.299 N ATOM 30 H LIG 1 -2.516 -0.012 -0.990 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.864 -0.403 1.005 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -2.433 -0.601 2.134 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.329 -0.450 0.758 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -4.859 -1.000 -0.417 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -6.250 -1.043 -0.615 0.00 0.00 +0.056 A ATOM 36 C LIG 1 -7.095 -0.519 0.378 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -6.567 0.011 1.556 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.186 0.039 1.749 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 -6.829 -1.615 -1.886 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -7.039 -0.657 -2.830 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -6.027 -2.547 -2.470 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -8.032 -2.225 -1.697 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 8 29 BRANCH 1 44 ATOM 43 C LIG 1 1.171 -4.233 1.094 0.00 0.00 +0.025 C ATOM 44 C LIG 1 1.470 -3.520 -0.220 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 9