REMARK Name = BDB006554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.188 -3.457 -3.357 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.371 -2.741 -2.063 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.510 -1.768 -1.500 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.041 -1.347 -0.287 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.584 -0.372 0.512 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.796 0.172 0.075 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.378 -0.248 -1.124 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.226 -2.044 -0.117 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.734 -1.204 -1.922 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.431 -2.900 -1.183 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.624 -3.789 -1.294 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.670 0.315 -1.607 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.550 0.735 -0.629 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.397 0.383 0.306 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.918 0.353 -2.805 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.903 1.164 -0.964 0.00 0.00 +0.103 C ATOM 17 C LIG 1 5.911 2.517 -1.686 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.751 1.231 0.293 0.00 0.00 +0.008 A ATOM 19 C LIG 1 7.929 0.478 0.389 0.00 0.00 +0.140 A ATOM 20 F LIG 1 8.298 -0.300 -0.638 0.00 0.00 -0.205 F ATOM 21 C LIG 1 8.734 0.516 1.529 0.00 0.00 +0.090 A ATOM 22 C LIG 1 8.350 1.333 2.602 0.00 0.00 +0.015 A ATOM 23 C LIG 1 7.184 2.094 2.526 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.390 2.045 1.380 0.00 0.00 +0.008 A BRANCH 21 25 ATOM 25 C LIG 1 9.981 -0.315 1.569 0.00 0.00 +0.420 C ATOM 26 F LIG 1 10.670 -0.183 2.740 0.00 0.00 -0.166 F ATOM 27 F LIG 1 9.736 -1.648 1.441 0.00 0.00 -0.166 F ATOM 28 F LIG 1 10.868 0.009 0.589 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -2.099 -1.926 1.053 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -3.353 -1.129 0.782 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -4.599 -1.636 1.177 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.769 -0.897 0.972 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.721 0.372 0.379 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -4.474 0.880 -0.009 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.304 0.142 0.195 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -6.952 1.142 0.148 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -7.675 1.786 1.174 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -8.868 2.469 0.876 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -9.348 2.523 -0.432 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -8.641 1.899 -1.453 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.457 1.216 -1.166 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -7.184 1.799 2.576 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -6.032 1.822 2.963 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -8.206 1.774 3.455 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -7.756 1.773 4.326 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9