REMARK Name = BDB016634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.951 1.398 0.124 0.00 0.00 +0.061 A ATOM 2 C LIG 1 6.120 0.308 -0.226 0.00 0.00 +0.045 A ATOM 3 C LIG 1 4.762 0.651 -0.301 0.00 0.00 +0.097 A ATOM 4 C LIG 1 4.320 1.997 -0.022 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.959 2.009 -0.165 0.00 0.00 +0.221 A ATOM 6 O LIG 1 2.046 2.975 -0.058 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.723 2.500 0.209 0.00 0.00 +0.251 C ATOM 8 C LIG 1 0.277 1.417 -0.791 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -0.987 0.806 -0.306 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -0.791 -0.674 -0.349 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -1.664 -1.446 0.613 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.423 -2.381 -0.097 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.309 -3.241 0.516 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.425 -3.147 1.903 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -2.670 -2.217 2.637 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -4.519 -4.188 2.731 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -2.157 -2.289 -1.456 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -2.587 -2.847 -2.179 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -1.778 -1.356 1.991 0.00 0.00 +0.009 A ATOM 20 C LIG 1 0.726 -0.845 -0.071 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -1.214 -1.303 -1.724 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -0.812 -0.995 -2.836 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 1.323 0.290 -0.916 0.00 0.00 +0.141 C ATOM 24 N LIG 1 2.644 0.725 -0.525 0.00 0.00 -0.227 N ATOM 25 C LIG 1 5.107 3.085 0.341 0.00 0.00 +0.016 A ATOM 26 N LIG 1 3.701 -0.106 -0.626 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.467 2.722 0.409 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 1.284 -2.245 -0.275 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.414 -3.095 0.837 0.00 0.00 +0.145 A ATOM 30 F LIG 1 1.056 -2.640 2.049 0.00 0.00 -0.204 F ATOM 31 C LIG 1 1.902 -4.396 0.709 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 2.036 -5.422 2.085 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 2.277 -4.877 -0.542 0.00 0.00 +0.023 A ATOM 34 C LIG 1 2.162 -4.051 -1.659 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.670 -2.747 -1.528 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 8.865 0.150 0.782 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 8.402 1.124 0.218 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 9.146 2.049 -0.426 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.633 2.678 -0.968 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.163 1.378 -0.979 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.499 1.205 -0.226 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.468 1.876 1.157 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.807 1.738 1.878 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.956 2.288 1.039 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -5.994 1.651 -0.347 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -4.653 1.784 -1.065 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5