REMARK Name = BDB051921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.882 1.466 -0.796 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.337 0.278 -1.309 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.091 -0.910 -1.250 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.380 -0.929 -0.700 0.00 0.00 -0.017 A ATOM 5 C LIG 1 2.899 0.263 -0.182 0.00 0.00 +0.012 A ATOM 6 C LIG 1 2.157 1.447 -0.222 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.161 -2.172 -0.650 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.874 -2.659 -1.768 0.00 0.00 -0.043 A ATOM 9 C LIG 1 3.861 -1.931 -3.088 0.00 0.00 +0.044 C ATOM 10 C LIG 1 4.596 -3.859 -1.662 0.00 0.00 +0.005 A ATOM 11 C LIG 1 4.633 -4.565 -0.460 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.939 -4.087 0.655 0.00 0.00 +0.059 A ATOM 13 C LIG 1 3.205 -2.899 0.555 0.00 0.00 +0.023 A BRANCH 12 14 ATOM 14 C LIG 1 4.009 -4.867 1.914 0.00 0.00 +0.337 C ATOM 15 O LIG 1 4.592 -5.925 2.067 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 3.349 -4.283 2.931 0.00 0.00 -0.477 OA ATOM 17 H LIG 1 3.480 -4.902 3.680 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 O LIG 1 0.082 2.575 -0.844 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 0.721 3.854 -0.903 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 C LIG 1 0.607 4.548 0.454 0.00 0.00 +0.041 C BRANCH 20 22 ATOM 21 C LIG 1 0.814 6.932 -0.432 0.00 0.00 +0.004 C ATOM 22 C LIG 1 1.355 5.880 0.525 0.00 0.00 -0.000 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 -1.055 0.227 -1.886 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 N LIG 1 -2.018 -0.140 -0.874 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -1.822 0.157 0.076 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.284 -0.558 -1.210 0.00 0.00 +0.247 C ATOM 27 O LIG 1 -3.633 -0.753 -2.370 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.255 -0.781 -0.102 0.00 0.00 +0.072 A ATOM 29 C LIG 1 -3.961 -0.527 1.238 0.00 0.00 +0.136 A ATOM 30 F LIG 1 -2.763 -0.049 1.608 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -4.902 -0.765 2.242 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -6.175 -1.260 1.922 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -6.476 -1.521 0.577 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -5.527 -1.278 -0.424 0.00 0.00 +0.016 A BRANCH 32 35 ATOM 35 C LIG 1 -7.181 -1.537 3.014 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -8.466 -1.591 2.564 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.168 -0.590 3.992 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -6.950 -2.725 3.637 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11