REMARK Name = BDB023457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.469 -0.764 -0.840 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.847 0.484 -0.664 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.461 0.534 -0.624 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.595 1.698 -0.445 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.726 1.256 -0.414 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.799 -0.190 -0.692 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.021 2.832 -0.332 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.655 -0.587 -0.737 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.247 -1.818 -0.902 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.504 -2.926 -1.008 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.639 -1.913 -0.946 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.409 -0.492 -2.080 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.200 -1.642 -2.278 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.728 -1.952 -3.534 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.462 -1.123 -4.619 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.117 -1.499 -6.164 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.665 0.007 -4.460 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.135 0.315 -3.204 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.993 -0.926 -0.874 0.00 0.00 +0.088 C ATOM 20 C LIG 1 5.479 -1.360 0.516 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 21 C LIG 1 7.238 0.143 -1.604 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.743 0.338 -1.364 0.00 0.00 +0.036 C ENDBRANCH 19 22 BRANCH 19 23 ATOM 23 O LIG 1 5.304 -1.989 -1.784 0.00 0.00 -0.384 OA ATOM 24 H LIG 1 4.940 -1.740 -2.651 0.00 0.00 +0.211 HD ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.566 -0.847 0.308 0.00 0.00 -0.344 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.013 -1.029 1.609 0.00 0.00 +0.208 C BRANCH 26 27 ATOM 27 C LIG 1 -1.809 -2.118 2.322 0.00 0.00 +0.181 C ATOM 28 C LIG 1 -1.623 -2.118 3.848 0.00 0.00 +0.205 C ATOM 29 O LIG 1 -2.925 -1.514 4.050 0.00 0.00 -0.373 OA ATOM 30 C LIG 1 -3.266 -1.772 2.664 0.00 0.00 +0.205 C ATOM 31 F LIG 1 -1.608 -3.311 1.708 0.00 0.00 -0.235 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 32 ATOM 32 C LIG 1 -1.842 2.172 -0.071 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -2.115 2.278 1.435 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -1.086 2.737 2.287 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -1.272 2.857 3.668 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -2.501 2.533 4.227 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -2.736 2.674 5.924 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -3.542 2.106 3.412 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.353 1.991 2.028 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.034 2.244 -1.044 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -3.955 1.062 -1.166 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -4.177 0.180 -0.358 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.631 1.089 -2.335 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -5.174 0.273 -2.320 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 12