REMARK Name = BDB056094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.627 -1.102 0.511 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.298 0.368 0.859 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.252 1.368 0.237 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.856 2.119 1.246 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.776 3.113 0.990 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.092 3.352 -0.346 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.497 2.609 -1.380 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.233 4.581 -0.739 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.392 1.710 2.484 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.666 2.097 3.376 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.568 1.604 -1.092 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.458 0.686 2.372 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -0.880 0.175 3.317 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.152 0.489 0.362 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.752 -0.892 0.686 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.385 -1.848 0.775 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.251 -2.567 0.054 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.948 1.702 0.814 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.078 2.800 -0.053 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.506 2.743 -1.267 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.801 3.935 0.313 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.958 5.262 -0.772 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 2.410 3.998 1.563 0.00 0.00 +0.023 A ATOM 24 C LIG 1 2.291 2.922 2.441 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.567 1.784 2.071 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.714 -1.327 -0.437 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.942 -0.698 -0.409 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.090 0.053 0.255 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.393 -2.144 -1.298 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.897 -0.868 -1.484 0.00 0.00 +0.075 C ATOM 31 C LIG 1 5.304 -0.416 -1.091 0.00 0.00 +0.053 C ATOM 32 C LIG 1 5.928 0.026 -2.406 0.00 0.00 +0.116 C ATOM 33 C LIG 1 4.786 0.729 -3.125 0.00 0.00 +0.033 C ATOM 34 C LIG 1 3.528 -0.047 -2.731 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 6.392 -1.095 -3.147 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 5.634 -1.596 -3.492 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.846 -1.688 1.255 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.455 -4.222 1.029 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.420 -3.054 0.773 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.784 -3.014 -0.720 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.711 -3.324 1.578 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6