REMARK Name = BDB054068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.955 -0.887 0.027 0.00 0.00 -0.241 N ATOM 2 C LIG 1 0.927 -1.681 0.589 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -0.146 -1.682 -0.306 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -1.325 -2.358 -0.049 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.454 -3.029 1.177 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -0.376 -3.020 2.089 0.00 0.00 +0.014 A ATOM 7 N LIG 1 0.204 -0.903 -1.413 0.00 0.00 -0.287 N ATOM 8 C LIG 1 0.821 -2.348 1.798 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.512 -0.395 -1.225 0.00 0.00 +0.336 A ATOM 10 O LIG 1 2.093 0.303 -2.042 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 7.870 2.617 0.375 0.00 0.00 +0.044 C ATOM 12 C LIG 1 6.590 1.831 0.382 0.00 0.00 -0.047 A ATOM 13 C LIG 1 6.455 0.716 1.219 0.00 0.00 +0.053 A ATOM 14 C LIG 1 5.251 0.016 1.151 0.00 0.00 +0.170 A ATOM 15 C LIG 1 4.193 0.318 0.308 0.00 0.00 +0.066 A ATOM 16 C LIG 1 3.206 -0.687 0.609 0.00 0.00 +0.192 A ATOM 17 N LIG 1 3.666 -1.481 1.594 0.00 0.00 -0.059 NA ATOM 18 C LIG 1 4.346 1.449 -0.519 0.00 0.00 +0.015 A ATOM 19 O LIG 1 4.931 -1.058 1.907 0.00 0.00 -0.353 OA ATOM 20 C LIG 1 5.545 2.183 -0.480 0.00 0.00 +0.004 A ENDBRANCH 1 16 BRANCH 5 21 ATOM 21 C LIG 1 -2.748 -3.732 1.502 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -3.824 -2.883 1.424 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -2.795 -4.271 2.748 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -3.024 -4.744 0.636 0.00 0.00 -0.166 F ENDBRANCH 5 21 BRANCH 7 25 ATOM 25 C LIG 1 -0.657 -0.533 -2.509 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -1.556 0.630 -2.148 0.00 0.00 -0.024 A ATOM 27 C LIG 1 -2.876 0.411 -1.723 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -3.675 1.476 -1.295 0.00 0.00 +0.140 A ATOM 29 C LIG 1 -3.185 2.784 -1.378 0.00 0.00 +0.083 A ATOM 30 CL LIG 1 -4.159 4.140 -0.938 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -1.880 3.015 -1.816 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -1.064 1.942 -2.183 0.00 0.00 +0.007 A BRANCH 28 33 ATOM 33 O LIG 1 -4.952 1.274 -0.836 0.00 0.00 -0.476 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.064 0.319 0.222 0.00 0.00 +0.278 C ATOM 35 C LIG 1 -6.543 0.269 0.596 0.00 0.00 +0.064 C BRANCH 34 36 ATOM 36 C LIG 1 -4.258 0.610 1.505 0.00 0.00 +0.346 C ATOM 37 O LIG 1 -3.766 1.687 1.805 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.125 -0.473 2.313 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -4.517 -1.303 1.972 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 8