REMARK Name = BDB022511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.692 0.649 0.435 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.028 -0.596 0.537 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.260 -0.669 1.072 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.924 0.490 1.508 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.260 1.722 1.397 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.033 1.801 0.871 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -3.538 3.771 -1.186 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -4.128 2.421 -1.615 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.416 2.258 -0.899 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -6.541 2.081 -1.812 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.386 1.180 0.108 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -4.036 1.090 0.842 0.00 0.00 +0.120 C ATOM 13 N LIG 1 -2.993 0.677 -0.113 0.00 0.00 -0.326 N ATOM 14 C LIG 1 -3.082 1.274 -1.464 0.00 0.00 +0.123 C ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 C LIG 1 2.285 0.421 2.061 0.00 0.00 +0.018 A ATOM 16 C LIG 1 2.577 -0.327 3.208 0.00 0.00 +0.131 A ATOM 17 F LIG 1 1.605 -0.997 3.846 0.00 0.00 -0.205 F ATOM 18 C LIG 1 3.867 -0.387 3.733 0.00 0.00 +0.039 A ATOM 19 C LIG 1 4.904 0.306 3.110 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.655 1.058 1.955 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.344 1.113 1.446 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.774 1.819 1.272 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 5.916 1.478 -0.151 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 6.758 2.481 -0.840 0.00 0.00 +0.113 C ATOM 25 C LIG 1 7.392 1.914 -2.118 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.305 0.841 -1.845 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.950 0.083 -0.682 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.445 0.114 -0.370 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -1.758 -1.710 0.067 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.680 -1.432 -0.263 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.358 -3.018 -0.011 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.271 -3.490 0.295 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.399 -3.901 -0.615 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.705 -4.167 -0.019 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.558 -5.000 -0.650 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.184 -5.640 -1.935 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.960 -6.382 -2.523 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.929 -5.343 -2.404 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.662 -5.795 -3.272 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.051 -4.504 -1.764 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.050 -3.538 1.295 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.274 -2.207 1.157 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.080 -3.698 2.226 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.188 -4.057 1.830 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7