REMARK Name = BDB022546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.516 0.497 -0.104 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.305 -0.886 -0.316 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.019 -1.377 -0.553 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.089 -0.512 -0.585 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.868 0.860 -0.376 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.417 1.359 -0.144 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.448 -1.025 -0.828 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.756 -1.801 -1.954 0.00 0.00 +0.131 A ATOM 9 F LIG 1 1.809 -2.086 -2.861 0.00 0.00 -0.205 F ATOM 10 C LIG 1 4.044 -2.285 -2.181 0.00 0.00 +0.039 A ATOM 11 C LIG 1 5.065 -1.998 -1.277 0.00 0.00 +0.008 A ATOM 12 C LIG 1 4.801 -1.221 -0.142 0.00 0.00 -0.033 A ATOM 13 C LIG 1 3.493 -0.748 0.073 0.00 0.00 +0.016 A BRANCH 12 14 ATOM 14 C LIG 1 5.899 -0.912 0.856 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 N LIG 1 6.085 0.532 1.078 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 6.982 0.786 2.227 0.00 0.00 +0.113 C ATOM 17 C LIG 1 8.467 0.509 1.938 0.00 0.00 +0.175 C ATOM 18 O LIG 1 8.925 1.249 0.800 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 8.133 0.950 -0.356 0.00 0.00 +0.175 C ATOM 20 C LIG 1 6.642 1.230 -0.103 0.00 0.00 +0.113 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 4 7 BRANCH 1 24 ATOM 21 N LIG 1 -4.588 3.372 0.324 0.00 0.00 -0.300 NA ATOM 22 C LIG 1 -4.385 2.405 1.420 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -3.020 1.679 1.391 0.00 0.00 +0.120 C ATOM 24 N LIG 1 -2.842 0.951 0.113 0.00 0.00 -0.326 N ATOM 25 C LIG 1 -3.410 1.642 -1.076 0.00 0.00 +0.120 C ATOM 26 C LIG 1 -3.676 3.141 -0.811 0.00 0.00 +0.103 C BRANCH 21 28 ATOM 27 C LIG 1 -3.405 5.336 1.418 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -4.655 4.770 0.750 0.00 0.00 +0.081 C ENDBRANCH 21 28 ENDBRANCH 1 24 BRANCH 2 29 ATOM 29 N LIG 1 -2.465 -1.687 -0.271 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.299 -1.125 -0.109 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.564 -3.049 -0.384 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.661 -3.865 -0.501 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.975 -3.520 -0.286 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.982 -3.288 -1.315 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.231 -3.762 -1.130 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.583 -4.511 0.102 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.717 -4.933 0.286 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.561 -4.694 1.000 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.794 -5.221 1.834 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.286 -4.219 0.817 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.588 -2.564 -2.565 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -5.572 -2.591 -3.504 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.486 -3.089 -3.150 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.337 -1.253 -2.323 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8