REMARK Name = BDB022539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.194 0.748 0.351 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.439 1.988 -0.280 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.379 2.887 -0.430 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.897 2.564 0.041 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.153 1.339 0.678 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.083 0.437 0.826 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.756 2.272 -0.722 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.868 2.470 -2.190 0.00 0.00 +0.120 C ATOM 9 C LIG 1 3.245 3.921 -2.562 0.00 0.00 +0.103 C ATOM 10 N LIG 1 4.512 4.381 -1.951 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 4.588 5.839 -1.960 0.00 0.00 +0.105 C ATOM 12 C LIG 1 4.695 3.826 -0.591 0.00 0.00 +0.103 C ATOM 13 C LIG 1 3.397 3.337 0.089 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -2.505 1.000 1.168 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -3.268 1.900 1.928 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -2.777 3.110 2.242 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -4.543 1.578 2.389 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -5.091 0.332 2.097 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -4.367 -0.597 1.338 0.00 0.00 -0.033 A ATOM 20 C LIG 1 -3.081 -0.254 0.884 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 -4.954 -1.959 1.027 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -6.238 -1.885 0.302 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -6.040 -1.409 -1.079 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -7.376 -1.279 -1.807 0.00 0.00 +0.052 C ATOM 25 C LIG 1 -8.139 -2.591 -1.783 0.00 0.00 +0.168 C ATOM 26 F LIG 1 -7.471 -3.495 -2.556 0.00 0.00 -0.245 F ATOM 27 C LIG 1 -8.249 -3.150 -0.376 0.00 0.00 +0.052 C ATOM 28 C LIG 1 -6.879 -3.210 0.295 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 30 ATOM 29 C LIG 1 2.375 -1.350 1.041 0.00 0.00 +0.250 C ATOM 30 N LIG 1 2.307 -0.117 0.441 0.00 0.00 -0.280 N ATOM 31 H LIG 1 3.131 0.301 0.010 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.501 -1.935 1.665 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 6.151 -3.198 1.038 0.00 0.00 +0.215 A ATOM 34 N LIG 1 5.542 -2.922 2.209 0.00 0.00 -0.221 NA ATOM 35 C LIG 1 4.321 -2.340 2.139 0.00 0.00 +0.128 A ATOM 36 C LIG 1 3.694 -2.001 0.947 0.00 0.00 +0.067 A ATOM 37 C LIG 1 4.325 -2.321 -0.261 0.00 0.00 +0.073 A ATOM 38 C LIG 1 5.592 -2.922 -0.200 0.00 0.00 +0.080 A BRANCH 37 39 ATOM 39 C LIG 1 3.683 -2.048 -1.588 0.00 0.00 +0.418 C ATOM 40 F LIG 1 2.374 -2.406 -1.644 0.00 0.00 -0.166 F ATOM 41 F LIG 1 4.287 -2.709 -2.616 0.00 0.00 -0.166 F ATOM 42 F LIG 1 3.740 -0.730 -1.921 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 44 ATOM 43 C LIG 1 7.895 -4.069 2.331 0.00 0.00 +0.279 C ATOM 44 O LIG 1 7.397 -3.789 1.026 0.00 0.00 -0.480 OA ENDBRANCH 33 44 ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 8