REMARK Name = BDB037403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.495 -1.504 0.087 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.356 -0.411 -0.121 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.979 0.921 -0.038 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.056 1.647 -0.611 0.00 0.00 +0.087 A ATOM 5 N LIG 1 -3.008 0.806 -1.048 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.357 1.286 0.525 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.373 0.224 0.049 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.706 -0.382 -0.464 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.874 -1.223 0.284 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.709 -2.116 0.474 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.766 -1.281 -0.179 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -3.743 -2.065 0.978 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.809 -2.921 1.263 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.907 -2.979 0.406 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.953 -2.168 -0.727 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.891 -1.309 -1.015 0.00 0.00 +0.028 A ENDBRANCH 8 11 BRANCH 7 17 ATOM 17 N LIG 1 1.683 0.332 -1.394 0.00 0.00 -0.299 N ATOM 18 H LIG 1 0.893 0.237 -2.023 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 2.834 -0.105 -2.001 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.833 -0.420 -3.185 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 4.082 -0.190 -1.219 0.00 0.00 +0.037 A ATOM 22 C LIG 1 4.727 -1.424 -1.105 0.00 0.00 +0.025 A ATOM 23 C LIG 1 5.921 -1.527 -0.378 0.00 0.00 +0.056 A ATOM 24 C LIG 1 6.451 -0.371 0.224 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.812 0.864 0.089 0.00 0.00 +0.001 A ATOM 26 C LIG 1 4.627 0.958 -0.638 0.00 0.00 +0.013 A BRANCH 23 27 ATOM 27 C LIG 1 6.617 -2.855 -0.214 0.00 0.00 +0.417 C ATOM 28 F LIG 1 6.404 -3.404 1.014 0.00 0.00 -0.166 F ATOM 29 F LIG 1 7.970 -2.757 -0.346 0.00 0.00 -0.166 F ATOM 30 F LIG 1 6.224 -3.794 -1.119 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 7 17 BRANCH 6 31 ATOM 31 C LIG 1 0.883 2.678 0.249 0.00 0.00 -0.001 C ATOM 32 C LIG 1 0.653 3.801 1.232 0.00 0.00 +0.004 C ATOM 33 C LIG 1 2.029 3.230 1.067 0.00 0.00 +0.004 C ENDBRANCH 6 31 BRANCH 1 35 ATOM 34 C LIG 1 -0.735 -3.811 1.044 0.00 0.00 +0.025 C ATOM 35 C LIG 1 -0.823 -2.908 -0.181 0.00 0.00 +0.112 C ENDBRANCH 1 35 BRANCH 4 36 ATOM 36 C LIG 1 -2.255 3.123 -0.816 0.00 0.00 +0.173 C BRANCH 36 37 ATOM 37 N LIG 1 -3.252 3.665 0.162 0.00 0.00 -0.267 N ATOM 38 C LIG 1 -4.656 3.445 -0.273 0.00 0.00 +0.141 C BRANCH 37 39 ATOM 39 C LIG 1 -2.947 3.814 1.460 0.00 0.00 +0.169 C ATOM 40 N LIG 1 -2.675 3.933 2.578 0.00 0.00 -0.174 NA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 9