REMARK Name = BDB048018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.606 0.085 0.152 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -0.299 0.841 0.884 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -1.563 0.277 0.817 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.466 -0.854 0.007 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.618 -1.633 -0.243 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -3.841 -1.259 0.321 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -3.913 -0.121 1.122 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -2.786 0.665 1.385 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.113 -0.961 -0.406 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 2.704 0.817 0.943 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 2.014 0.388 0.031 0.00 0.00 +0.280 C ATOM 12 N LIG 1 2.502 0.153 -1.252 0.00 0.00 -0.180 N ATOM 13 H LIG 1 1.892 -0.173 -1.993 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 3.945 0.747 -1.810 0.00 0.00 +0.075 S ATOM 15 O LIG 1 4.003 0.368 -3.207 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 4.079 2.130 -1.412 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 5.146 -0.231 -0.943 0.00 0.00 +0.109 A ATOM 18 C LIG 1 5.738 0.270 0.222 0.00 0.00 +0.041 A ATOM 19 C LIG 1 6.708 -0.487 0.898 0.00 0.00 +0.057 A ATOM 20 C LIG 1 7.067 -1.744 0.383 0.00 0.00 +0.012 A ATOM 21 C LIG 1 6.486 -2.230 -0.791 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.526 -1.472 -1.461 0.00 0.00 +0.029 A BRANCH 19 23 ATOM 23 C LIG 1 7.329 0.019 2.178 0.00 0.00 +0.417 C ATOM 24 F LIG 1 8.631 -0.356 2.318 0.00 0.00 -0.166 F ATOM 25 F LIG 1 7.321 1.377 2.284 0.00 0.00 -0.166 F ATOM 26 F LIG 1 6.686 -0.449 3.283 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 0.023 2.094 1.573 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 0.332 3.205 0.596 0.00 0.00 -0.027 A ATOM 29 C LIG 1 1.609 3.791 0.566 0.00 0.00 +0.017 A ATOM 30 C LIG 1 1.928 4.794 -0.363 0.00 0.00 +0.055 A ATOM 31 C LIG 1 0.937 5.229 -1.255 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -0.341 4.672 -1.222 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -0.642 3.668 -0.301 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 C LIG 1 3.303 5.419 -0.398 0.00 0.00 +0.417 C ATOM 35 F LIG 1 4.217 4.795 0.395 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.841 5.458 -1.648 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.276 6.716 0.028 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 2 27 BRANCH 6 38 ATOM 38 O LIG 1 -5.032 -1.916 0.164 0.00 0.00 -0.487 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.021 -3.107 -0.619 0.00 0.00 +0.264 C BRANCH 39 40 ATOM 40 C LIG 1 -6.413 -3.691 -0.616 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -7.198 -3.688 -1.777 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -8.483 -4.233 -1.764 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -8.997 -4.783 -0.591 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -8.229 -4.785 0.572 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.944 -4.241 0.560 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 10