REMARK Name = BDB006452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.362 1.386 -3.260 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.465 0.411 -2.580 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.593 -0.073 -1.240 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.456 -0.964 -1.010 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.627 -1.611 0.226 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.296 -1.350 1.242 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.366 -0.478 1.035 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.204 -1.022 -2.174 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.513 0.177 -0.198 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.654 -0.196 -3.135 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.230 -0.040 -4.502 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.317 -0.248 2.158 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -3.605 0.097 1.804 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -3.893 -0.050 0.846 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.956 -0.404 3.319 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.653 0.248 2.801 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -4.486 1.539 3.609 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.012 0.179 2.121 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -6.452 1.190 1.249 0.00 0.00 +0.017 A ATOM 20 C LIG 1 -7.703 1.110 0.613 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -8.511 -0.011 0.845 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -8.083 -1.024 1.702 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.842 -0.931 2.333 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 -8.143 2.201 -0.333 0.00 0.00 +0.417 C ATOM 25 F LIG 1 -7.844 3.449 0.124 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -9.484 2.204 -0.572 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -7.545 2.098 -1.552 0.00 0.00 -0.166 F ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 2.375 -1.884 -2.355 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 3.604 -1.402 -1.619 0.00 0.00 -0.028 A ATOM 30 C LIG 1 3.972 -0.050 -1.585 0.00 0.00 +0.006 A ATOM 31 C LIG 1 5.133 0.358 -0.919 0.00 0.00 +0.009 A ATOM 32 C LIG 1 5.970 -0.569 -0.282 0.00 0.00 -0.018 A ATOM 33 C LIG 1 5.608 -1.923 -0.337 0.00 0.00 +0.009 A ATOM 34 C LIG 1 4.446 -2.335 -0.999 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 7.188 -0.136 0.420 0.00 0.00 -0.018 A ATOM 36 C LIG 1 7.135 0.850 1.420 0.00 0.00 +0.008 A ATOM 37 C LIG 1 8.290 1.262 2.089 0.00 0.00 +0.001 A ATOM 38 C LIG 1 9.521 0.696 1.768 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.597 -0.283 0.780 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.440 -0.695 0.113 0.00 0.00 +0.008 A ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 7