REMARK Name = BDB025788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.840 -0.282 0.682 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.334 0.985 0.287 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.024 1.297 0.442 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.917 0.386 1.030 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.393 -0.838 1.461 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.189 -1.740 2.056 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.953 -1.166 1.299 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -2.658 -3.055 -1.575 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.946 -2.278 -1.275 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.862 -2.880 -0.286 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.325 -4.216 -0.631 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.469 -2.706 1.128 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.520 -3.777 1.685 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.995 -1.263 1.485 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.175 -0.609 0.454 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.626 -0.798 -0.938 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.340 0.719 1.198 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.359 -0.147 0.774 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.703 0.206 0.935 0.00 0.00 +0.055 A ATOM 20 C LIG 1 4.990 1.412 1.556 0.00 0.00 +0.123 A ATOM 21 N LIG 1 4.046 2.286 1.974 0.00 0.00 -0.262 NA ATOM 22 C LIG 1 2.754 1.919 1.784 0.00 0.00 +0.119 A BRANCH 19 23 ATOM 23 C LIG 1 5.766 -0.717 0.474 0.00 0.00 +0.246 C ATOM 24 N LIG 1 6.949 -0.132 0.067 0.00 0.00 -0.307 N ATOM 25 H LIG 1 6.936 0.863 -0.116 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 5.541 -1.921 0.444 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 8.090 -0.874 -0.498 0.00 0.00 +0.026 C ATOM 28 C LIG 1 7.702 -1.539 -1.828 0.00 0.00 +0.031 C ATOM 29 C LIG 1 8.613 -1.930 0.490 0.00 0.00 +0.031 C ATOM 30 C LIG 1 9.224 0.133 -0.766 0.00 0.00 +0.031 C ENDBRANCH 24 27 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.290 1.914 -0.185 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.239 1.558 -0.101 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.084 3.189 -0.649 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.012 3.750 -0.835 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.354 3.886 -1.007 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -4.412 4.213 -0.055 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.509 4.866 -0.489 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.649 5.251 -1.915 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.648 5.829 -2.321 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.594 4.918 -2.727 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.677 5.200 -3.697 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.469 4.261 -2.292 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.235 3.846 1.386 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.039 4.241 1.882 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.327 2.503 1.561 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.188 4.400 2.181 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7