REMARK Name = BDB030972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.061 -0.758 -1.896 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.482 -1.679 -2.828 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.607 -2.382 -2.463 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.251 -2.219 -1.292 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.747 -1.326 -0.437 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.674 -0.579 -0.703 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.724 0.998 -0.104 0.00 0.00 +0.057 A ATOM 8 C LIG 1 4.292 1.607 -1.301 0.00 0.00 +0.086 A ATOM 9 CL LIG 1 5.240 2.815 -2.099 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 3.062 1.222 -1.854 0.00 0.00 +0.067 A ATOM 11 C LIG 1 2.249 0.256 -1.262 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.092 0.105 -2.091 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.214 1.007 -3.130 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.688 -0.344 -0.065 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.412 1.658 -2.987 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.771 2.372 -3.608 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.917 0.033 0.499 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.597 0.968 1.562 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.965 1.400 0.433 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.477 2.110 -0.078 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 6.218 0.127 2.362 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.546 1.291 2.818 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.772 1.646 1.671 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.185 -1.928 -4.129 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.535 -2.065 -4.043 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.250 -3.073 -4.733 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.044 -0.941 -5.040 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.331 -1.116 0.797 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -1.961 -0.244 1.158 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.784 -1.277 0.881 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -4.511 -0.166 0.075 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -5.872 0.094 0.547 0.00 0.00 -0.312 NA ATOM 33 H LIG 1 -6.333 0.767 -0.064 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 -5.920 0.542 1.946 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -6.159 2.050 2.028 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -4.679 0.148 2.768 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -4.184 -1.239 2.370 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6