REMARK Name = BDB045147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.677 0.686 0.663 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.383 1.860 0.991 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -2.344 2.939 0.107 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.626 2.844 -1.090 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.942 1.677 -1.427 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -0.959 0.602 -0.541 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.543 -1.522 1.429 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -1.688 -0.486 1.550 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -2.385 -2.599 2.436 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -1.485 -2.710 3.249 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.371 -3.508 2.381 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -3.134 -4.141 3.089 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -3.635 -1.634 0.393 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -3.257 -2.597 -0.739 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -5.644 -3.125 -1.471 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -4.274 -2.609 -1.883 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -3.055 1.843 2.186 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.004 2.873 2.469 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -5.296 2.708 1.700 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -5.935 3.820 1.137 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -7.135 3.668 0.436 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -7.728 2.404 0.298 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -7.090 1.293 0.868 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.893 1.446 1.569 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -9.009 2.236 -0.481 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -9.806 3.343 -0.448 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -9.783 1.212 -0.025 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -8.785 1.977 -1.799 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 -0.279 1.726 -2.621 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 0.168 0.494 -3.197 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 1.533 0.059 -2.710 0.00 0.00 -0.010 A ATOM 32 C LIG 1 2.496 0.991 -2.301 0.00 0.00 +0.010 A ATOM 33 C LIG 1 3.760 0.574 -1.867 0.00 0.00 +0.046 A ATOM 34 C LIG 1 4.083 -0.783 -1.848 0.00 0.00 +0.121 A ATOM 35 C LIG 1 3.135 -1.714 -2.277 0.00 0.00 +0.046 A ATOM 36 C LIG 1 1.872 -1.300 -2.708 0.00 0.00 +0.010 A BRANCH 34 37 ATOM 37 O LIG 1 5.275 -1.322 -1.450 0.00 0.00 -0.491 OA BRANCH 37 38 ATOM 38 C LIG 1 6.233 -0.423 -0.879 0.00 0.00 +0.244 C BRANCH 38 39 ATOM 39 C LIG 1 7.460 -1.246 -0.452 0.00 0.00 +0.125 C BRANCH 39 40 ATOM 40 N LIG 1 8.558 -0.438 0.107 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 9.781 -1.248 0.309 0.00 0.00 +0.112 C ATOM 42 C LIG 1 9.976 -1.715 1.759 0.00 0.00 +0.175 C ATOM 43 O LIG 1 10.070 -0.631 2.693 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 9.377 0.547 2.258 0.00 0.00 +0.175 C ATOM 45 C LIG 1 8.164 0.226 1.371 0.00 0.00 +0.112 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 17