REMARK Name = BDB052090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.269 0.617 -0.376 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.518 -0.734 -0.169 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -1.053 -1.616 -0.389 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.221 -0.157 -0.746 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.965 0.929 -0.741 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.136 3.782 -0.130 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.224 3.728 -1.183 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.289 2.688 -1.250 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.259 1.684 -0.273 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.164 1.755 0.791 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.098 2.793 0.855 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.156 5.784 -0.906 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.098 4.736 0.054 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.750 -1.466 0.134 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.861 -1.357 -0.714 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -6.046 -2.042 -0.427 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -6.146 -2.846 0.718 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -5.032 -2.962 1.561 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.848 -2.276 1.274 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -7.417 -3.604 1.016 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -7.627 -3.792 2.349 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.422 -4.846 0.458 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -8.535 -2.980 0.549 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.242 -0.181 -1.078 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 1.945 -0.535 0.114 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.304 -0.643 0.028 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.083 -0.405 -1.104 0.00 0.00 +0.054 A ATOM 28 C LIG 1 5.483 -0.554 -1.068 0.00 0.00 -0.014 A ATOM 29 C LIG 1 6.131 -0.952 0.128 0.00 0.00 -0.014 A ATOM 30 C LIG 1 7.548 -1.097 0.127 0.00 0.00 -0.029 A ATOM 31 C LIG 1 8.276 -0.830 -1.046 0.00 0.00 +0.005 A ATOM 32 C LIG 1 7.628 -0.439 -2.211 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.319 -1.182 1.260 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.242 -0.304 -2.221 0.00 0.00 +0.008 A ATOM 35 C LIG 1 3.931 -1.030 1.207 0.00 0.00 +0.046 A BRANCH 30 36 ATOM 36 C LIG 1 8.322 -1.511 1.363 0.00 0.00 +0.156 C BRANCH 36 37 ATOM 37 C LIG 1 8.521 -0.389 2.352 0.00 0.00 +0.309 C ATOM 38 O LIG 1 8.565 0.809 2.132 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 8.717 -0.850 3.607 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 8.851 -0.033 4.133 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10