REMARK Name = BDB022589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.820 0.532 0.424 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.941 1.901 0.090 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.182 2.727 0.203 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.401 2.208 0.647 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.528 0.853 0.994 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.399 0.023 0.876 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.202 2.381 -0.347 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.820 3.290 0.651 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.067 3.961 0.037 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.751 4.846 -1.109 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.889 4.929 -2.020 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.517 4.419 -1.803 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.201 2.907 -1.735 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.815 0.315 1.461 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.950 -0.274 2.726 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.897 -0.346 3.555 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.169 -0.783 3.168 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.289 -0.715 2.342 0.00 0.00 +0.008 A ATOM 19 C LIG 1 5.194 -0.143 1.065 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.957 0.376 0.642 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 6.410 -0.058 0.165 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 7.093 -1.347 -0.012 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 8.433 -1.142 -0.604 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.948 -2.407 -1.304 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.139 -2.776 -2.430 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 6.762 -2.405 -2.280 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.310 -2.314 -0.813 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.135 -1.597 0.396 0.00 0.00 +0.250 C ATOM 29 N LIG 1 -1.994 -0.238 0.262 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.768 0.338 -0.067 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.268 -2.421 0.656 0.00 0.00 -0.270 OA BRANCH 28 35 ATOM 32 C LIG 1 -5.899 -3.237 -0.609 0.00 0.00 +0.119 A ATOM 33 N LIG 1 -4.780 -3.667 -1.216 0.00 0.00 -0.240 NA ATOM 34 C LIG 1 -3.603 -3.112 -0.835 0.00 0.00 +0.126 A ATOM 35 C LIG 1 -3.491 -2.110 0.117 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.652 -1.676 0.760 0.00 0.00 +0.072 A ATOM 37 C LIG 1 -5.874 -2.249 0.367 0.00 0.00 +0.056 A BRANCH 36 38 ATOM 38 C LIG 1 -4.630 -0.631 1.833 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -4.490 0.621 1.319 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -5.781 -0.595 2.564 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.632 -0.795 2.738 0.00 0.00 -0.166 F ENDBRANCH 36 38 BRANCH 32 43 ATOM 42 C LIG 1 -7.853 -4.481 -0.006 0.00 0.00 +0.127 C ATOM 43 N LIG 1 -7.085 -3.819 -1.049 0.00 0.00 -0.332 N ATOM 44 H LIG 1 -6.782 -4.487 -1.760 0.00 0.00 +0.147 HD ENDBRANCH 32 43 ENDBRANCH 28 35 ENDBRANCH 1 29 TORSDOF 8