REMARK Name = BDB041617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.551 0.738 0.124 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.815 -0.046 0.514 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.060 0.509 -0.223 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.931 -0.270 -0.629 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.207 1.910 -0.304 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.083 2.699 0.018 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.950 4.085 0.107 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.860 4.404 0.851 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.098 3.305 0.826 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.297 3.406 1.327 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.826 2.193 0.329 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 2.067 -0.298 0.784 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.891 0.111 0.150 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.298 0.330 0.876 0.00 0.00 -0.036 A ATOM 15 C LIG 1 -0.280 0.120 2.264 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.889 -0.289 2.903 0.00 0.00 +0.002 A ATOM 17 C LIG 1 2.055 -0.496 2.167 0.00 0.00 +0.023 A BRANCH 12 19 ATOM 18 C LIG 1 3.558 -0.383 -1.228 0.00 0.00 +0.245 C ATOM 19 N LIG 1 3.280 -0.537 0.112 0.00 0.00 -0.282 N ATOM 20 H LIG 1 4.066 -0.828 0.693 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 2.789 0.025 -2.092 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.504 -0.191 -2.677 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.967 -0.768 -1.588 0.00 0.00 +0.022 C BRANCH 23 24 ATOM 24 C LIG 1 5.682 -1.827 -0.786 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.904 -1.450 0.626 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.366 -2.615 1.421 0.00 0.00 +0.113 C ATOM 27 C LIG 1 7.825 -3.024 1.156 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.717 -1.923 1.360 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.364 -0.814 0.526 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.912 -0.369 0.776 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 -3.640 5.139 -0.545 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.154 4.966 -1.834 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.805 6.022 -2.474 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.923 7.259 -1.840 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.370 7.449 -0.574 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.717 6.397 0.069 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.691 -1.482 0.224 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.002 -1.775 -0.695 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.727 -2.417 1.235 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -2.780 -2.134 2.426 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.720 -3.841 0.806 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -2.077 -4.252 -0.370 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -2.072 -5.607 -0.744 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -2.709 -6.543 0.086 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -3.336 -6.137 1.265 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.338 -4.790 1.626 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -1.359 -6.039 -2.001 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -0.005 -5.984 -1.874 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -1.647 -7.315 -2.380 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -1.667 -5.254 -3.071 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.577 2.400 -0.474 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.158 2.173 -1.866 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 10