REMARK Name = BDB048656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.578 0.052 -0.866 0.00 0.00 -0.046 A ATOM 2 C LIG 1 0.506 -0.299 -0.038 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.477 -1.208 -0.469 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.396 -1.752 -1.763 0.00 0.00 +0.125 A ATOM 5 C LIG 1 0.677 -1.403 -2.588 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.657 -0.512 -2.142 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 -1.410 -2.600 -2.122 0.00 0.00 -0.495 OA ATOM 8 C LIG 1 -1.387 -3.136 -3.438 0.00 0.00 +0.277 C ENDBRANCH 4 7 BRANCH 1 9 ATOM 9 C LIG 1 2.646 1.006 -0.383 0.00 0.00 +0.049 C BRANCH 9 10 ATOM 10 C LIG 1 3.881 0.269 0.166 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 3.531 -0.262 1.546 0.00 0.00 +0.308 C ATOM 12 O LIG 1 3.557 0.402 2.571 0.00 0.00 -0.251 OA BRANCH 11 13 ATOM 13 O LIG 1 3.144 -1.558 1.544 0.00 0.00 -0.480 OA ATOM 14 H LIG 1 3.054 -1.948 0.653 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 5.097 1.221 0.227 0.00 0.00 +0.015 C BRANCH 15 16 ATOM 16 C LIG 1 6.458 0.508 0.237 0.00 0.00 +0.001 C BRANCH 16 18 ATOM 17 C LIG 1 7.021 0.658 2.718 0.00 0.00 +0.004 C ATOM 18 C LIG 1 6.827 -0.249 1.512 0.00 0.00 -0.003 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 3 19 ATOM 19 C LIG 1 -1.625 -1.535 0.455 0.00 0.00 +0.143 C BRANCH 19 20 ATOM 20 N LIG 1 -2.727 -0.624 0.255 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -2.812 -0.191 -0.658 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -3.798 -0.606 1.116 0.00 0.00 +0.247 C ATOM 23 O LIG 1 -3.828 -1.266 2.150 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 -4.958 0.258 0.758 0.00 0.00 +0.072 A ATOM 25 C LIG 1 -5.030 0.988 -0.429 0.00 0.00 +0.136 A ATOM 26 F LIG 1 -4.042 0.940 -1.336 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -6.137 1.788 -0.718 0.00 0.00 +0.051 A ATOM 28 C LIG 1 -7.204 1.881 0.188 0.00 0.00 +0.058 A ATOM 29 C LIG 1 -7.142 1.141 1.377 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -6.029 0.339 1.660 0.00 0.00 +0.016 A BRANCH 28 31 ATOM 31 C LIG 1 -8.411 2.727 -0.137 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -9.332 2.048 -0.873 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -9.067 3.174 0.969 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -8.098 3.838 -0.860 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 22 24 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 12