REMARK Name = BDB007392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.295 1.730 0.364 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -4.347 0.261 0.888 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -5.539 -0.483 0.307 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -6.366 -0.912 1.346 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -7.524 -1.629 1.133 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -7.856 -1.916 -0.190 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -7.044 -1.487 -1.254 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -9.287 -2.812 -0.529 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.842 -0.518 2.564 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -6.231 -0.722 3.473 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -5.873 -0.761 -1.010 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -4.641 0.164 2.412 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.963 0.592 3.333 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.928 -0.329 0.597 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -2.307 0.722 -0.334 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -2.859 1.985 0.201 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -2.656 2.745 -0.450 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -2.870 -1.781 0.133 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -3.141 -2.802 1.061 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -3.422 -2.468 2.330 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -3.114 -4.149 0.698 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -3.459 -5.377 1.853 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.798 -4.508 -0.607 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.510 -3.516 -1.543 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.546 -2.166 -1.178 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 -0.770 0.848 -0.416 0.00 0.00 +0.231 C ATOM 27 N LIG 1 -0.013 -0.073 0.271 0.00 0.00 -0.311 N ATOM 28 H LIG 1 -0.458 -0.862 0.719 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -0.257 1.737 -1.101 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 1.440 -0.085 0.184 0.00 0.00 +0.073 C ATOM 31 C LIG 1 1.896 -0.793 -1.098 0.00 0.00 +0.026 C ATOM 32 C LIG 1 3.417 -0.871 -1.184 0.00 0.00 +0.046 C ATOM 33 C LIG 1 4.023 -1.541 0.053 0.00 0.00 +0.177 C ATOM 34 C LIG 1 3.561 -0.840 1.334 0.00 0.00 +0.046 C ATOM 35 C LIG 1 2.040 -0.763 1.421 0.00 0.00 +0.026 C BRANCH 33 36 ATOM 36 O LIG 1 5.458 -1.446 0.007 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 6.098 -2.363 -0.776 0.00 0.00 +0.325 C ATOM 38 O LIG 1 5.547 -3.258 -1.409 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 C LIG 1 7.614 -2.116 -0.755 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 N LIG 1 8.319 -3.283 -1.353 0.00 0.00 -0.318 NA ATOM 41 H LIG 1 7.934 -3.437 -2.288 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 8.045 -4.119 -0.833 0.00 0.00 +0.119 HD ENDBRANCH 39 40 BRANCH 39 43 ATOM 43 C LIG 1 7.924 -0.819 -1.526 0.00 0.00 +0.065 C BRANCH 43 44 ATOM 44 C LIG 1 9.200 -0.150 -1.065 0.00 0.00 -0.045 A ATOM 45 C LIG 1 9.153 0.904 -0.141 0.00 0.00 +0.004 A ATOM 46 C LIG 1 10.331 1.517 0.290 0.00 0.00 +0.000 A ATOM 47 C LIG 1 11.564 1.080 -0.193 0.00 0.00 +0.000 A ATOM 48 C LIG 1 11.621 0.026 -1.101 0.00 0.00 +0.000 A ATOM 49 C LIG 1 10.444 -0.588 -1.535 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 50 ATOM 50 C LIG 1 -5.000 2.786 1.241 0.00 0.00 +0.026 C BRANCH 50 52 ATOM 51 C LIG 1 -6.400 3.960 -0.537 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -5.369 4.153 0.589 0.00 0.00 -0.036 C ATOM 53 C LIG 1 -6.013 5.034 1.683 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -4.151 4.903 0.031 0.00 0.00 +0.010 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 11