REMARK Name = BDB052170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.756 0.732 -1.963 0.00 0.00 +0.029 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.251 0.746 -2.195 0.00 0.00 -0.044 A ATOM 3 C LIG 1 0.409 -0.321 -2.821 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.799 -0.331 -2.938 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.563 0.722 -2.422 0.00 0.00 -0.047 A ATOM 6 C LIG 1 1.903 1.813 -1.846 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.512 1.825 -1.732 0.00 0.00 +0.004 A BRANCH 5 8 ATOM 8 C LIG 1 4.072 0.683 -2.464 0.00 0.00 +0.038 C BRANCH 8 9 ATOM 9 C LIG 1 4.678 -0.505 -1.703 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 4.394 -0.493 -0.198 0.00 0.00 +0.229 C BRANCH 10 11 ATOM 11 O LIG 1 5.027 0.653 0.387 0.00 0.00 -0.488 OA BRANCH 11 12 ATOM 12 C LIG 1 4.886 0.670 1.755 0.00 0.00 +0.177 A ATOM 13 C LIG 1 4.135 1.680 2.365 0.00 0.00 +0.120 A ATOM 14 CL LIG 1 3.336 2.893 1.431 0.00 0.00 -0.077 Cl ATOM 15 C LIG 1 4.036 1.718 3.758 0.00 0.00 +0.145 A ATOM 16 F LIG 1 3.311 2.672 4.365 0.00 0.00 -0.204 F ATOM 17 C LIG 1 4.700 0.781 4.551 0.00 0.00 +0.043 A ATOM 18 C LIG 1 5.469 -0.214 3.948 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.561 -0.260 2.558 0.00 0.00 +0.166 A ATOM 20 F LIG 1 6.333 -1.204 2.002 0.00 0.00 -0.202 F ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -2.567 1.183 -3.201 0.00 0.00 +0.023 C BRANCH 21 22 ATOM 22 C LIG 1 -2.487 0.354 -4.487 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 N LIG 1 -3.005 -0.997 -4.341 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -3.924 -0.970 -3.886 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -3.156 -1.407 -5.262 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 26 ATOM 26 C LIG 1 -2.197 -0.591 -1.315 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 -3.562 -0.477 -0.663 0.00 0.00 +0.217 C ATOM 28 N LIG 1 -3.637 0.018 0.641 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -4.566 -0.796 -1.307 0.00 0.00 -0.276 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.946 0.177 1.247 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.368 1.434 1.971 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.961 1.116 0.633 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -2.468 0.285 1.497 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -1.773 -0.933 2.080 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -0.491 -0.811 2.667 0.00 0.00 +0.064 A ATOM 36 CL LIG 1 0.291 0.741 2.726 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 0.152 -1.938 3.209 0.00 0.00 +0.060 A ATOM 38 CL LIG 1 1.727 -1.859 3.927 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -0.479 -3.184 3.184 0.00 0.00 +0.021 A ATOM 40 C LIG 1 -1.747 -3.313 2.622 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -2.389 -2.199 2.081 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14