REMARK Name = BDB057946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.514 0.790 0.383 0.00 0.00 +0.061 A ATOM 2 N LIG 1 -1.840 0.458 0.592 0.00 0.00 -0.335 N ATOM 3 C LIG 1 -2.656 1.200 -0.248 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.815 1.965 -1.061 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.397 2.826 -2.018 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -3.787 2.886 -2.151 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.603 2.105 -1.343 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.056 1.252 -0.381 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -0.465 1.681 -0.680 0.00 0.00 +0.015 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.856 -0.338 0.648 0.00 0.00 +0.135 A ATOM 11 C LIG 1 0.710 0.222 1.192 0.00 0.00 +0.039 A ATOM 12 C LIG 1 0.854 0.243 2.616 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.104 -0.300 2.906 0.00 0.00 +0.049 A ATOM 14 C LIG 1 2.591 -0.444 4.212 0.00 0.00 +0.046 A ATOM 15 C LIG 1 1.780 0.013 5.254 0.00 0.00 +0.043 A ATOM 16 C LIG 1 0.547 0.605 5.003 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 2.333 -0.139 6.878 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 0.081 0.739 3.689 0.00 0.00 +0.012 A ATOM 19 N LIG 1 2.699 -0.599 1.706 0.00 0.00 -0.348 N ATOM 20 H LIG 1 3.623 -0.999 1.597 0.00 0.00 +0.166 HD BRANCH 10 21 ATOM 21 C LIG 1 2.248 -0.711 -0.688 0.00 0.00 +0.356 C ATOM 22 O LIG 1 3.411 -0.899 -1.025 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 1.162 -0.932 -1.473 0.00 0.00 -0.460 OA BRANCH 23 25 ATOM 24 C LIG 1 1.584 -2.885 -2.842 0.00 0.00 +0.048 C ATOM 25 C LIG 1 1.433 -1.377 -2.808 0.00 0.00 +0.229 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 10 21 ENDBRANCH 1 11 BRANCH 9 26 ATOM 26 C LIG 1 0.743 2.318 -1.189 0.00 0.00 -0.015 A ATOM 27 C LIG 1 1.057 2.229 -2.552 0.00 0.00 +0.010 A ATOM 28 C LIG 1 2.211 2.836 -3.052 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.049 3.543 -2.192 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 4.470 4.292 -2.808 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 2.740 3.653 -0.838 0.00 0.00 +0.020 A ATOM 32 C LIG 1 1.585 3.045 -0.338 0.00 0.00 +0.010 A ENDBRANCH 9 26 BRANCH 2 33 ATOM 33 C LIG 1 -2.315 -0.647 1.424 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 C LIG 1 -1.941 -1.999 0.861 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -1.095 -2.857 1.582 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -0.744 -4.107 1.067 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -1.242 -4.511 -0.169 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -0.804 -6.048 -0.806 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -2.089 -3.676 -0.895 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -2.438 -2.425 -0.381 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7