REMARK Name = BDB017961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.460 -0.848 -0.654 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.849 0.394 -0.431 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.462 0.472 -0.481 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.633 1.665 -0.362 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.692 1.268 -0.474 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.819 -0.184 -0.737 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.085 2.783 -0.206 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.633 -0.615 -0.715 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.227 -1.832 -0.972 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.492 -2.904 -1.289 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.619 -1.957 -0.926 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.441 -0.430 -2.127 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.475 -1.365 -2.321 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.024 -1.588 -3.588 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.543 -0.883 -4.686 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.223 -1.153 -6.242 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.517 0.043 -4.529 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.969 0.266 -3.263 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.979 -1.047 -0.593 0.00 0.00 +0.088 C ATOM 20 C LIG 1 5.345 -1.668 0.761 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 21 C LIG 1 7.298 0.036 -0.998 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.793 0.245 -0.857 0.00 0.00 +0.036 C ENDBRANCH 19 22 BRANCH 19 23 ATOM 23 O LIG 1 5.333 -1.996 -1.607 0.00 0.00 -0.384 OA ATOM 24 H LIG 1 5.084 -1.607 -2.463 0.00 0.00 +0.211 HD ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.655 -0.659 0.309 0.00 0.00 -0.344 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.395 -1.930 0.897 0.00 0.00 +0.208 C BRANCH 26 27 ATOM 27 C LIG 1 -2.632 -2.393 1.664 0.00 0.00 +0.181 C ATOM 28 C LIG 1 -2.345 -3.567 2.614 0.00 0.00 +0.205 C ATOM 29 O LIG 1 -2.293 -2.675 3.756 0.00 0.00 -0.373 OA ATOM 30 C LIG 1 -2.943 -1.639 2.966 0.00 0.00 +0.205 C ATOM 31 F LIG 1 -3.661 -2.587 0.800 0.00 0.00 -0.235 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 32 ATOM 32 C LIG 1 -1.778 2.227 -0.186 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -1.776 2.768 1.247 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -2.238 4.075 1.492 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -2.256 4.601 2.786 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -1.813 3.825 3.853 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -1.835 4.471 5.448 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -1.351 2.531 3.636 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.331 2.008 2.340 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.191 1.934 -0.725 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -4.030 0.936 0.041 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -4.047 0.790 1.252 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.873 0.238 -0.760 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -4.792 0.434 -1.712 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 12