REMARK Name = BDB016657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.128 -0.254 -0.842 0.00 0.00 +0.095 A ATOM 2 C LIG 1 6.176 0.894 0.015 0.00 0.00 +0.139 A ATOM 3 F LIG 1 7.325 1.576 0.149 0.00 0.00 -0.205 F ATOM 4 C LIG 1 5.066 1.398 0.726 0.00 0.00 +0.069 A ATOM 5 C LIG 1 3.887 0.672 0.510 0.00 0.00 +0.099 A ATOM 6 C LIG 1 3.873 -0.470 -0.373 0.00 0.00 +0.064 A ATOM 7 C LIG 1 2.592 -0.953 -0.388 0.00 0.00 +0.222 A ATOM 8 O LIG 1 2.033 -1.997 -1.003 0.00 0.00 -0.474 OA ATOM 9 C LIG 1 0.601 -1.987 -1.051 0.00 0.00 +0.251 C ATOM 10 C LIG 1 -0.028 -1.622 0.309 0.00 0.00 +0.121 C ATOM 11 N LIG 1 -1.476 -1.422 0.310 0.00 0.00 -0.276 NA ATOM 12 C LIG 1 -1.788 0.018 0.173 0.00 0.00 +0.135 C ATOM 13 C LIG 1 -2.705 0.414 -0.966 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -3.886 0.952 -0.446 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -4.913 1.411 -1.243 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.732 1.324 -2.622 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -3.552 0.790 -3.170 0.00 0.00 +0.020 A ATOM 18 CL LIG 1 -5.976 1.877 -3.676 0.00 0.00 -0.083 Cl ATOM 19 N LIG 1 -3.853 0.946 0.940 0.00 0.00 -0.283 N ATOM 20 H LIG 1 -4.587 1.273 1.552 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -2.525 0.330 -2.338 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -0.417 0.748 0.148 0.00 0.00 +0.082 C ATOM 23 C LIG 1 -2.663 0.414 1.422 0.00 0.00 +0.243 C ATOM 24 O LIG 1 -2.381 0.279 2.603 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 0.517 -0.277 0.817 0.00 0.00 +0.141 C ATOM 26 N LIG 1 1.911 -0.123 0.465 0.00 0.00 -0.227 N ATOM 27 N LIG 1 2.656 0.856 1.016 0.00 0.00 -0.168 NA ATOM 28 C LIG 1 4.945 -0.992 -1.087 0.00 0.00 +0.033 A ENDROOT BRANCH 22 29 ATOM 29 C LIG 1 -0.406 2.176 0.666 0.00 0.00 -0.003 A ATOM 30 C LIG 1 -0.643 3.229 -0.233 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.858 2.943 -1.527 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.660 4.560 0.190 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.962 5.831 -0.932 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.438 4.866 1.528 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.201 3.837 2.438 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.185 2.504 2.012 0.00 0.00 +0.007 A ENDBRANCH 22 29 BRANCH 1 38 ATOM 37 O LIG 1 7.352 -1.285 -2.623 0.00 0.00 -0.245 OA ATOM 38 C LIG 1 7.340 -0.715 -1.548 0.00 0.00 +0.340 C BRANCH 38 39 ATOM 39 O LIG 1 8.465 -0.519 -0.844 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.178 -0.881 -1.410 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 1 38 BRANCH 11 41 ATOM 41 C LIG 1 -2.349 -2.409 -0.291 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -2.173 -3.736 0.391 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.630 -3.930 1.816 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.370 -4.604 0.695 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 11 41 TORSDOF 5