REMARK Name = BDB041687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.425 -2.697 -0.829 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.647 -2.040 -1.029 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.808 -0.668 -1.074 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -3.122 -0.475 -1.535 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.745 -1.631 -1.764 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.714 0.261 -0.667 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.649 -0.392 -0.959 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.936 -2.559 -1.176 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.720 -1.906 -0.613 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.810 -2.412 -0.314 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.900 1.595 -1.386 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -0.974 2.827 -0.687 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -1.229 4.002 -1.411 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -1.367 3.988 -2.800 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -1.242 2.796 -3.497 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.004 1.615 -2.799 0.00 0.00 +0.006 A BRANCH 12 17 ATOM 17 N LIG 1 -0.727 2.873 0.708 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -0.269 2.063 1.125 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -0.980 3.926 1.579 0.00 0.00 +0.230 C ATOM 20 O LIG 1 -1.609 4.945 1.305 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 -0.406 3.692 2.975 0.00 0.00 +0.139 C ATOM 22 BR LIG 1 1.484 4.198 2.876 0.00 0.00 -0.079 Br ATOM 23 C LIG 1 -1.079 4.540 4.040 0.00 0.00 +0.029 C ENDBRANCH 19 21 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 24 ATOM 24 C LIG 1 -3.531 -3.734 -0.640 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -3.019 -4.338 0.518 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -3.645 -5.467 1.051 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.791 -5.984 0.447 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.324 -5.366 -0.683 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.705 -4.236 -1.220 0.00 0.00 +0.028 A ENDBRANCH 8 24 BRANCH 7 30 ATOM 30 N LIG 1 1.835 0.287 -0.404 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.708 -0.037 -0.807 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.917 0.705 0.905 0.00 0.00 +0.245 C ATOM 33 O LIG 1 0.952 0.780 1.659 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 3.273 1.074 1.391 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.220 1.661 0.542 0.00 0.00 +0.025 A ATOM 36 C LIG 1 5.491 2.013 1.030 0.00 0.00 +0.056 A ATOM 37 C LIG 1 5.786 1.786 2.384 0.00 0.00 +0.012 A ATOM 38 C LIG 1 4.837 1.213 3.232 0.00 0.00 +0.001 A ATOM 39 C LIG 1 3.581 0.860 2.738 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 6.505 2.667 0.123 0.00 0.00 +0.417 C ATOM 41 F LIG 1 6.393 2.257 -1.172 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.792 2.408 0.484 0.00 0.00 -0.166 F ATOM 43 F LIG 1 6.384 4.021 0.100 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 7 30 BRANCH 1 45 ATOM 44 C LIG 1 0.406 -4.367 -2.458 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.183 -4.123 -1.072 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8