REMARK Name = BDB021727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.051 0.279 -0.751 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -2.058 -0.493 0.417 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -0.866 -0.767 1.096 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.339 -0.280 0.590 0.00 0.00 +0.106 A ATOM 5 C LIG 1 0.367 0.470 -0.587 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.828 0.737 -1.260 0.00 0.00 +0.025 A ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 -5.339 0.481 -2.130 0.00 0.00 -0.252 OA ATOM 8 C LIG 1 -4.539 0.502 -1.198 0.00 0.00 +0.308 C ATOM 9 N LIG 1 -3.204 0.581 -1.498 0.00 0.00 -0.269 N ATOM 10 H LIG 1 -3.064 0.827 -2.471 0.00 0.00 +0.156 HD ATOM 11 N LIG 1 -4.860 0.539 0.132 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.141 0.933 0.722 0.00 0.00 +0.156 HD BRANCH 11 13 ATOM 13 C LIG 1 -6.129 0.369 0.716 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -7.242 -0.111 0.023 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -8.471 -0.269 0.675 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -8.609 0.052 2.032 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -7.485 0.516 2.729 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -6.258 0.673 2.076 0.00 0.00 +0.024 A BRANCH 16 19 ATOM 19 C LIG 1 -9.928 -0.140 2.739 0.00 0.00 +0.417 C ATOM 20 F LIG 1 -11.005 -0.006 1.915 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -10.124 0.751 3.752 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -10.038 -1.375 3.302 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 4 23 ATOM 23 S LIG 1 1.870 -0.612 1.426 0.00 0.00 +0.061 S ATOM 24 O LIG 1 1.592 -1.458 2.569 0.00 0.00 -0.153 OA ATOM 25 O LIG 1 2.538 0.659 1.593 0.00 0.00 -0.153 OA BRANCH 23 26 ATOM 26 N LIG 1 2.688 -1.556 0.277 0.00 0.00 -0.172 NA ATOM 27 C LIG 1 4.168 -1.690 0.470 0.00 0.00 +0.094 C ATOM 28 C LIG 1 4.398 -3.204 0.550 0.00 0.00 +0.023 C ATOM 29 C LIG 1 3.312 -3.776 -0.341 0.00 0.00 +0.019 C ATOM 30 C LIG 1 2.115 -2.898 -0.012 0.00 0.00 +0.110 C BRANCH 27 31 ATOM 31 C LIG 1 4.915 -1.062 -0.743 0.00 0.00 +0.105 C BRANCH 31 32 ATOM 32 N LIG 1 4.681 0.385 -0.935 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 5.395 1.186 0.074 0.00 0.00 +0.087 C ATOM 34 C LIG 1 5.067 2.670 -0.078 0.00 0.00 +0.046 C ATOM 35 C LIG 1 5.392 3.153 -1.486 0.00 0.00 +0.117 C ATOM 36 C LIG 1 4.721 2.269 -2.529 0.00 0.00 +0.046 C ATOM 37 C LIG 1 5.059 0.799 -2.294 0.00 0.00 +0.087 C BRANCH 35 38 ATOM 38 O LIG 1 4.968 4.503 -1.653 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 4.021 4.543 -1.433 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 23 26 ENDBRANCH 4 23 TORSDOF 8