REMARK Name = BDB006773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.438 1.811 0.824 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -4.154 2.228 -0.487 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -5.362 1.244 -0.606 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.690 -0.038 0.011 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.939 0.449 1.197 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -4.584 0.554 1.988 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -5.831 1.104 -2.064 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -6.717 2.048 -2.620 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -7.165 3.067 -1.876 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -7.156 1.981 -3.941 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -6.703 0.954 -4.754 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -7.232 0.851 -6.386 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.814 0.009 -4.252 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.378 0.086 -2.923 0.00 0.00 +0.009 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -4.444 3.716 -0.623 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -4.187 4.356 -1.849 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -3.704 3.633 -2.873 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -4.451 5.715 -2.031 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -4.141 6.472 -3.546 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -4.981 6.467 -0.986 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -5.249 5.851 0.236 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.983 4.489 0.418 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 25 ATOM 23 N LIG 1 -1.313 0.739 1.319 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -1.971 0.090 1.757 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.899 1.788 0.647 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.313 2.664 0.019 0.00 0.00 -0.274 OA BRANCH 23 30 ATOM 27 C LIG 1 2.713 -0.421 1.756 0.00 0.00 +0.063 A ATOM 28 C LIG 1 1.677 -1.162 2.346 0.00 0.00 +0.062 A ATOM 29 C LIG 1 0.348 -0.760 2.194 0.00 0.00 +0.142 A ATOM 30 C LIG 1 0.045 0.396 1.441 0.00 0.00 +0.076 A ATOM 31 C LIG 1 1.079 1.133 0.862 0.00 0.00 +0.028 A ATOM 32 C LIG 1 2.409 0.727 1.017 0.00 0.00 +0.017 A BRANCH 29 33 ATOM 33 O LIG 1 -0.735 -1.413 2.736 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -0.475 -2.591 3.491 0.00 0.00 +0.277 C ENDBRANCH 29 33 BRANCH 27 35 ATOM 35 C LIG 1 4.107 -0.903 1.950 0.00 0.00 +0.342 C ATOM 36 O LIG 1 4.385 -1.877 2.633 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 4.983 -0.127 1.274 0.00 0.00 -0.424 OA BRANCH 37 38 ATOM 38 C LIG 1 6.340 -0.583 1.341 0.00 0.00 +0.476 C BRANCH 38 39 ATOM 39 O LIG 1 6.548 -1.647 0.422 0.00 0.00 -0.396 OA BRANCH 39 40 ATOM 40 C LIG 1 7.743 -2.258 0.592 0.00 0.00 +0.513 C ATOM 41 O LIG 1 8.570 -1.985 1.449 0.00 0.00 -0.203 OA BRANCH 40 42 ATOM 42 O LIG 1 7.855 -3.230 -0.347 0.00 0.00 -0.431 OA BRANCH 42 43 ATOM 43 C LIG 1 9.133 -3.878 -0.430 0.00 0.00 +0.263 C BRANCH 43 44 ATOM 44 C LIG 1 9.861 -3.404 -1.687 0.00 0.00 +0.201 C BRANCH 44 45 ATOM 45 O LIG 1 10.012 -1.986 -1.750 0.00 0.00 -0.374 OA BRANCH 45 46 ATOM 46 C LIG 1 11.043 -1.473 -0.904 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 C LIG 1 11.064 0.053 -1.016 0.00 0.00 +0.187 C BRANCH 47 49 ATOM 48 C LIG 1 9.896 2.021 -0.451 0.00 0.00 +0.194 C ATOM 49 O LIG 1 9.925 0.605 -0.346 0.00 0.00 -0.381 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 27 35 ENDBRANCH 23 30 ENDBRANCH 1 25 BRANCH 3 50 ATOM 50 C LIG 1 -6.480 1.636 0.300 0.00 0.00 +0.076 C ATOM 51 N LIG 1 -7.319 1.907 1.057 0.00 0.00 -0.196 NA ENDBRANCH 3 50 BRANCH 4 52 ATOM 52 C LIG 1 -5.662 -1.188 0.368 0.00 0.00 +0.026 C BRANCH 52 53 ATOM 53 C LIG 1 -5.053 -2.606 0.574 0.00 0.00 -0.036 C ATOM 54 C LIG 1 -4.465 -3.145 -0.740 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -6.194 -3.548 1.012 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -3.965 -2.632 1.656 0.00 0.00 +0.010 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 20