REMARK Name = BDB025663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.764 0.736 0.285 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.247 -0.581 0.240 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.046 -0.853 0.698 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.860 0.169 1.222 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.324 1.464 1.265 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.045 2.478 1.771 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.962 1.751 0.810 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.436 4.419 -0.470 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.311 2.969 -0.347 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -4.634 2.610 0.918 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.058 1.176 0.922 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.082 0.959 -0.181 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.168 1.955 -1.277 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.638 2.368 -1.519 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.220 -0.122 1.706 0.00 0.00 +0.003 A ATOM 16 C LIG 1 3.326 0.651 1.325 0.00 0.00 +0.016 A ATOM 17 C LIG 1 4.613 0.350 1.791 0.00 0.00 -0.015 A ATOM 18 C LIG 1 4.743 -0.733 2.651 0.00 0.00 +0.115 A ATOM 19 N LIG 1 3.713 -1.508 3.051 0.00 0.00 -0.262 NA ATOM 20 C LIG 1 2.487 -1.185 2.570 0.00 0.00 +0.119 A BRANCH 17 21 ATOM 21 C LIG 1 5.808 1.180 1.397 0.00 0.00 +0.121 C BRANCH 21 22 ATOM 22 N LIG 1 6.007 1.263 -0.059 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.323 -0.062 -0.644 0.00 0.00 +0.113 C ATOM 24 C LIG 1 7.087 0.064 -1.970 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.372 0.683 -1.808 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.415 1.615 -0.721 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.050 2.249 -0.413 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 4 15 BRANCH 2 28 ATOM 28 N LIG 1 -2.122 -1.554 -0.286 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.018 -1.148 -0.554 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.897 -2.895 -0.462 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.871 -3.520 -0.234 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.078 -3.595 -1.041 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -4.312 -3.847 -0.306 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.321 -4.496 -0.921 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.184 -4.952 -2.327 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.100 -5.529 -2.898 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.978 -4.685 -2.925 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.876 -5.013 -3.879 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.943 -4.029 -2.304 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -4.406 -3.408 1.122 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -5.533 -3.865 1.728 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.446 -2.055 1.224 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.363 -3.839 1.871 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7