REMARK Name = BDB042045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.495 1.264 -2.070 0.00 0.00 +0.119 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.631 -1.071 0.221 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.806 -2.065 -0.292 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.031 -3.259 -0.324 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.603 -1.398 -0.793 0.00 0.00 +0.077 A ATOM 6 C LIG 1 3.772 -0.022 -0.638 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.781 0.860 -1.041 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.600 0.337 -1.601 0.00 0.00 -0.030 A ATOM 9 C LIG 1 1.454 -1.064 -1.750 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.461 -1.935 -1.343 0.00 0.00 +0.136 A ATOM 11 F LIG 1 2.299 -3.255 -1.489 0.00 0.00 -0.205 F ATOM 12 C LIG 1 5.107 0.264 -0.034 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 10.968 -0.339 1.184 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.818 -0.738 1.028 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.325 -1.006 -0.223 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.953 -0.765 -0.978 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.992 -1.001 -0.567 0.00 0.00 +0.240 C ATOM 18 O LIG 1 7.649 -0.725 -1.714 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.020 -1.335 0.578 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.455 -0.578 1.830 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.879 -0.973 2.189 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.799 0.968 -1.450 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.901 1.638 -2.167 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.199 1.837 -1.338 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.367 0.810 -0.293 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.202 0.875 0.627 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -0.855 1.302 -0.023 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.661 0.934 0.430 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.886 0.824 -0.490 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.976 -0.168 -1.484 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -7.107 -0.266 -2.297 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -8.164 0.623 -2.121 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -9.557 0.505 -3.123 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -8.100 1.607 -1.137 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -6.968 1.706 -0.323 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.815 -0.058 1.593 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -4.539 -1.429 1.437 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -4.704 -2.319 2.500 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.153 -1.848 3.731 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -5.356 -2.942 5.043 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -5.440 -0.497 3.907 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -5.274 0.394 2.843 0.00 0.00 +0.007 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6