REMARK Name = BDB058704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.287 -0.474 0.678 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.416 0.669 0.169 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.487 1.369 1.034 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.269 2.229 0.244 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.312 3.017 0.746 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.591 2.918 2.110 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.856 2.078 2.939 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 2.889 3.838 2.772 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.189 2.095 -1.037 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.209 2.561 -1.843 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.183 1.298 2.413 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.227 1.190 -1.120 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.759 0.895 -2.432 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -1.076 0.850 -3.446 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -3.091 0.722 -2.468 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.561 0.970 -1.637 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.533 -1.514 0.543 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.148 -2.094 1.289 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.770 -0.405 0.229 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -4.250 0.612 -0.277 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.750 -0.624 1.187 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.982 -1.635 0.323 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -6.339 -1.444 -1.161 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -6.403 -3.057 0.737 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.640 -1.797 0.503 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.858 -2.775 1.450 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -2.626 -2.661 2.398 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.914 -2.150 -0.717 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.529 -1.694 -0.731 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.310 -1.645 0.433 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.615 -1.141 0.404 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.166 -0.695 -0.795 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.426 -0.814 -1.970 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.121 -1.312 -1.942 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.407 -0.141 -0.943 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.011 0.377 0.242 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 6.216 1.196 -0.151 0.00 0.00 -0.005 A ATOM 38 C LIG 1 6.354 2.523 0.280 0.00 0.00 +0.045 A ATOM 39 C LIG 1 7.479 3.262 -0.082 0.00 0.00 +0.126 A ATOM 40 F LIG 1 7.593 4.530 0.336 0.00 0.00 -0.205 F ATOM 41 C LIG 1 8.483 2.710 -0.864 0.00 0.00 +0.076 A ATOM 42 C LIG 1 8.349 1.395 -1.287 0.00 0.00 +0.126 A ATOM 43 F LIG 1 9.310 0.845 -2.041 0.00 0.00 -0.205 F ATOM 44 C LIG 1 7.234 0.636 -0.939 0.00 0.00 +0.045 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11