REMARK Name = BDB052797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.442 -1.446 0.886 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.530 -1.476 2.133 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -1.135 -0.735 3.343 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -2.666 -0.751 3.333 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -3.198 -1.942 2.671 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -2.806 -2.774 3.114 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.866 -1.928 1.239 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.925 -1.159 1.820 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.803 -2.206 1.499 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.141 -1.950 1.188 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.629 -0.644 1.169 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.768 0.405 1.483 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.429 0.147 1.803 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.953 -0.528 0.849 0.00 0.00 -0.484 OA BRANCH 14 15 ATOM 15 C LIG 1 5.403 0.775 0.479 0.00 0.00 +0.306 C BRANCH 15 16 ATOM 16 C LIG 1 6.798 0.617 0.011 0.00 0.00 +0.175 A ATOM 17 O LIG 1 6.983 0.472 -1.329 0.00 0.00 -0.356 OA ATOM 18 N LIG 1 8.333 0.333 -1.596 0.00 0.00 -0.078 NA ATOM 19 C LIG 1 8.960 0.429 -0.411 0.00 0.00 +0.118 A ATOM 20 C LIG 1 8.020 0.589 0.638 0.00 0.00 +0.079 A BRANCH 19 21 ATOM 21 C LIG 1 10.406 0.326 -0.301 0.00 0.00 +0.060 A ATOM 22 C LIG 1 11.283 1.234 -0.915 0.00 0.00 +0.088 A ATOM 23 CL LIG 1 10.720 2.592 -1.833 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 12.664 1.074 -0.758 0.00 0.00 +0.142 A ATOM 25 F LIG 1 13.519 1.939 -1.322 0.00 0.00 -0.204 F ATOM 26 C LIG 1 13.187 0.028 -0.004 0.00 0.00 +0.042 A ATOM 27 C LIG 1 12.325 -0.874 0.613 0.00 0.00 +0.042 A ATOM 28 C LIG 1 10.949 -0.718 0.462 0.00 0.00 +0.134 A ATOM 29 F LIG 1 10.146 -1.601 1.073 0.00 0.00 -0.205 F ENDBRANCH 19 21 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 31 ATOM 30 N LIG 1 -1.840 -0.048 -1.161 0.00 0.00 -0.294 N ATOM 31 C LIG 1 -1.541 -0.073 0.207 0.00 0.00 +0.221 C ATOM 32 O LIG 1 -1.436 0.970 0.858 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.083 -1.235 -1.954 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -1.774 -1.357 -3.427 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -0.927 -2.084 -2.429 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -2.027 1.262 -1.800 0.00 0.00 +0.144 C BRANCH 36 43 ATOM 37 C LIG 1 -5.791 1.752 -1.347 0.00 0.00 +0.063 A ATOM 38 N LIG 1 -6.209 2.094 -2.632 0.00 0.00 -0.142 N ATOM 39 O LIG 1 -7.432 2.302 -2.912 0.00 0.00 -0.164 OA ATOM 40 C LIG 1 -5.263 2.193 -3.633 0.00 0.00 +0.153 A ATOM 41 C LIG 1 -3.914 1.939 -3.396 0.00 0.00 +0.065 A ATOM 42 CL LIG 1 -2.839 2.119 -4.735 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -3.478 1.559 -2.122 0.00 0.00 -0.009 A ATOM 44 C LIG 1 -4.433 1.493 -1.094 0.00 0.00 +0.031 A BRANCH 37 45 ATOM 45 C LIG 1 -6.837 1.610 -0.270 0.00 0.00 +0.059 C BRANCH 45 46 ATOM 46 C LIG 1 -7.566 0.266 -0.379 0.00 0.00 +0.034 C BRANCH 46 47 ATOM 47 C LIG 1 -8.601 0.056 0.724 0.00 0.00 +0.160 C BRANCH 47 49 ATOM 48 C LIG 1 -10.392 1.331 -0.184 0.00 0.00 +0.193 C ATOM 49 O LIG 1 -9.481 1.162 0.895 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 36 43 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 13