REMARK Name = BDB052567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 0.711 2.451 0.00 0.00 +0.195 A ATOM 2 N LIG 1 1.276 0.655 2.576 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 1.831 -0.552 2.384 0.00 0.00 +0.222 A ATOM 4 C LIG 1 1.115 -1.682 2.086 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.237 -1.498 1.964 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -0.848 -0.318 2.143 0.00 0.00 -0.187 NA ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -0.977 -2.610 1.611 0.00 0.00 -0.476 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.376 -2.362 1.422 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -2.649 -1.802 0.024 0.00 0.00 +0.076 C BRANCH 9 10 ATOM 10 C LIG 1 -4.107 -1.493 -0.194 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -4.945 -2.407 -0.841 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -6.298 -2.115 -1.046 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -6.831 -0.904 -0.602 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -5.997 0.004 0.057 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.647 -0.286 0.263 0.00 0.00 +0.007 A BRANCH 13 16 ATOM 16 O LIG 1 -8.122 -0.483 -0.743 0.00 0.00 -0.406 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.025 -1.338 -1.423 0.00 0.00 +0.575 C ATOM 18 F LIG 1 -10.231 -0.731 -1.482 0.00 0.00 -0.133 F ATOM 19 F LIG 1 -9.178 -2.510 -0.768 0.00 0.00 -0.133 F ATOM 20 F LIG 1 -8.616 -1.579 -2.687 0.00 0.00 -0.133 F ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 BRANCH 3 21 ATOM 21 O LIG 1 3.196 -0.710 2.490 0.00 0.00 -0.476 OA BRANCH 21 22 ATOM 22 C LIG 1 3.960 0.503 2.477 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 C LIG 1 4.140 1.057 1.060 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 5.068 0.214 0.214 0.00 0.00 -0.044 A ATOM 25 C LIG 1 6.416 0.563 0.079 0.00 0.00 +0.007 A ATOM 26 C LIG 1 7.272 -0.220 -0.699 0.00 0.00 +0.046 A ATOM 27 C LIG 1 6.804 -1.366 -1.349 0.00 0.00 +0.130 A ATOM 28 C LIG 1 5.461 -1.717 -1.217 0.00 0.00 +0.046 A ATOM 29 C LIG 1 4.600 -0.931 -0.441 0.00 0.00 +0.007 A BRANCH 27 30 ATOM 30 O LIG 1 7.751 -2.031 -2.072 0.00 0.00 -0.406 OA BRANCH 30 31 ATOM 31 C LIG 1 7.375 -3.249 -2.690 0.00 0.00 +0.575 C ATOM 32 F LIG 1 6.412 -3.051 -3.617 0.00 0.00 -0.133 F ATOM 33 F LIG 1 8.455 -3.770 -3.314 0.00 0.00 -0.133 F ATOM 34 F LIG 1 6.944 -4.150 -1.779 0.00 0.00 -0.133 F ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 1 35 ATOM 35 S LIG 1 -0.844 2.273 2.728 0.00 0.00 -0.071 S BRANCH 35 36 ATOM 36 C LIG 1 0.092 3.322 1.543 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 1.515 3.597 2.033 0.00 0.00 +0.318 C ATOM 38 O LIG 1 2.459 3.842 1.295 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O LIG 1 1.653 3.646 3.380 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 0.839 3.357 3.841 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C LIG 1 0.083 2.812 0.090 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -1.317 2.662 -0.517 0.00 0.00 +0.001 C BRANCH 42 44 ATOM 43 C LIG 1 -2.619 2.121 -2.609 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -1.238 2.267 -1.994 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 19