REMARK Name = BDB040091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.545 -1.698 0.461 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.862 -2.427 -0.542 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.500 -2.202 -0.826 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.843 -1.233 -0.072 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.578 -0.774 -0.139 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.657 0.251 0.894 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.574 0.417 1.539 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.912 1.158 2.443 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.514 -0.525 0.917 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.849 -0.734 1.207 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.860 0.962 1.166 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.036 0.688 0.441 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.261 1.364 0.660 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -4.262 2.341 1.670 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.114 2.633 2.403 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.925 1.949 2.150 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.604 1.010 -0.197 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -6.455 2.254 -0.651 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -6.572 1.641 -2.055 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.348 0.769 -1.734 0.00 0.00 +0.015 C BRANCH 17 21 ATOM 21 C LIG 1 -6.380 -0.077 0.586 0.00 0.00 +0.244 C ATOM 22 F LIG 1 -6.772 0.483 1.773 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.549 -0.702 -0.098 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.868 -0.526 0.238 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.417 0.269 1.303 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -9.587 -1.283 -0.635 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.772 -1.902 -1.454 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.491 -1.550 -1.109 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.776 -2.971 -1.897 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.283 -3.668 -1.403 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.266 -2.155 -2.860 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.556 -3.877 -2.545 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.011 -1.973 0.746 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 6.023 -0.235 -0.664 0.00 0.00 +0.073 C ATOM 35 N LIG 1 5.839 -0.750 0.728 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 7.122 -1.005 1.413 0.00 0.00 +0.100 C ATOM 37 C LIG 1 8.181 -1.744 0.576 0.00 0.00 +0.096 C ATOM 38 N LIG 1 8.466 -1.055 -0.687 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 8.841 -0.133 -0.467 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 7.215 -0.885 -1.438 0.00 0.00 +0.100 C BRANCH 34 42 ATOM 41 C LIG 1 5.702 1.849 -2.111 0.00 0.00 +0.009 C ATOM 42 C LIG 1 5.975 1.329 -0.690 0.00 0.00 +0.001 C ATOM 43 C LIG 1 7.187 2.067 -0.126 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8