REMARK Name = BDB017747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.986 0.543 -0.848 0.00 0.00 +0.107 A ATOM 2 C LIG 1 0.713 1.029 -0.504 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.399 0.160 -0.581 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -0.222 -1.167 -1.013 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -1.492 -1.819 -1.010 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.388 -0.888 -0.538 0.00 0.00 +0.105 A ATOM 7 C LIG 1 1.072 -1.616 -1.372 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.764 0.331 -0.295 0.00 0.00 -0.293 N ATOM 9 C LIG 1 2.168 -0.758 -1.296 0.00 0.00 +0.029 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.493 1.445 0.163 0.00 0.00 +0.201 A ATOM 11 S LIG 1 -1.794 2.955 0.490 0.00 0.00 -0.027 S ATOM 12 C LIG 1 -3.362 3.513 0.928 0.00 0.00 +0.169 A ATOM 13 N LIG 1 -4.300 2.591 0.818 0.00 0.00 -0.139 NA ATOM 14 N LIG 1 -3.793 1.388 0.372 0.00 0.00 -0.123 NA BRANCH 12 15 ATOM 15 C LIG 1 -3.578 4.913 1.385 0.00 0.00 +0.398 C ATOM 16 F LIG 1 -2.850 5.191 2.503 0.00 0.00 -0.202 F ATOM 17 F LIG 1 -3.184 5.816 0.444 0.00 0.00 -0.202 F ENDBRANCH 12 15 ENDBRANCH 8 10 BRANCH 1 18 ATOM 18 S LIG 1 3.379 1.648 -0.761 0.00 0.00 +0.059 S ATOM 19 O LIG 1 4.464 1.077 -1.527 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 2.880 2.979 -1.042 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 3.791 1.641 0.869 0.00 0.00 -0.184 NA ATOM 22 H LIG 1 3.440 2.448 1.382 0.00 0.00 +0.149 HD BRANCH 21 24 ATOM 23 C LIG 1 5.204 -0.417 1.091 0.00 0.00 +0.029 C ATOM 24 C LIG 1 4.035 0.391 1.603 0.00 0.00 +0.037 C ATOM 25 C LIG 1 2.892 -0.343 2.264 0.00 0.00 +0.025 C ATOM 26 C LIG 1 3.860 0.426 3.109 0.00 0.00 +0.025 C ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 5 27 ATOM 27 C LIG 1 -1.747 -3.213 -1.358 0.00 0.00 +0.168 C ATOM 28 O LIG 1 -0.956 -4.101 -1.058 0.00 0.00 -0.292 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.947 -3.592 -2.162 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -4.322 -3.609 -1.537 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.029 -2.685 -2.687 0.00 0.00 +0.012 C ENDBRANCH 27 29 ENDBRANCH 5 27 TORSDOF 7