REMARK Name = BDB048603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.376 1.157 1.752 0.00 0.00 -0.037 A ATOM 2 C LIG 1 -0.046 1.650 0.483 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.802 1.288 -0.634 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.896 0.428 -0.509 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -2.235 -0.060 0.752 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.478 0.300 1.873 0.00 0.00 +0.008 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.450 1.524 2.959 0.00 0.00 +0.109 C BRANCH 7 8 ATOM 8 S LIG 1 1.588 0.193 3.474 0.00 0.00 -0.120 S BRANCH 8 15 ATOM 9 C LIG 1 4.616 0.431 -0.013 0.00 0.00 +0.125 A ATOM 10 C LIG 1 3.703 -0.611 0.073 0.00 0.00 -0.001 A ATOM 11 C LIG 1 3.486 -1.724 -0.909 0.00 0.00 +0.039 C ATOM 12 C LIG 1 2.683 -2.719 -0.067 0.00 0.00 +0.009 C ATOM 13 C LIG 1 1.884 -1.887 0.942 0.00 0.00 +0.037 C ATOM 14 C LIG 1 2.785 -0.702 1.133 0.00 0.00 -0.027 A ATOM 15 C LIG 1 2.758 0.257 2.137 0.00 0.00 +0.012 A ATOM 16 C LIG 1 3.703 1.288 2.076 0.00 0.00 +0.018 A ATOM 17 C LIG 1 4.624 1.376 1.015 0.00 0.00 +0.047 A BRANCH 9 18 ATOM 18 O LIG 1 5.459 0.404 -1.087 0.00 0.00 -0.481 OA BRANCH 18 19 ATOM 19 C LIG 1 6.149 1.608 -1.416 0.00 0.00 +0.349 C BRANCH 19 21 ATOM 20 O LIG 1 8.182 2.716 -0.692 0.00 0.00 -0.247 OA ATOM 21 C LIG 1 7.504 1.700 -0.731 0.00 0.00 +0.343 C BRANCH 21 22 ATOM 22 O LIG 1 7.908 0.529 -0.180 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 7.218 -0.161 -0.294 0.00 0.00 +0.295 HD ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 8 15 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 O LIG 1 -2.546 0.165 -1.683 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.561 -0.843 -1.690 0.00 0.00 +0.265 C BRANCH 25 26 ATOM 26 C LIG 1 -4.933 -0.318 -1.290 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.922 -1.177 -0.747 0.00 0.00 +0.064 A ATOM 28 C LIG 1 -7.182 -0.647 -0.414 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -7.462 0.696 -0.635 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -8.669 1.178 -0.313 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -6.512 1.540 -1.187 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -5.256 1.035 -1.520 0.00 0.00 +0.010 A BRANCH 27 33 ATOM 33 C LIG 1 -5.652 -2.644 -0.500 0.00 0.00 +0.418 C ATOM 34 F LIG 1 -5.153 -3.275 -1.599 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -4.740 -2.838 0.492 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.756 -3.352 -0.136 0.00 0.00 -0.166 F ENDBRANCH 27 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11