REMARK Name = BDB026562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.519 -1.041 -1.738 0.00 0.00 +0.076 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.769 -2.371 -0.430 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.448 -2.330 -0.851 0.00 0.00 +0.155 A ATOM 4 F LIG 1 0.698 -3.438 -0.919 0.00 0.00 -0.203 F ATOM 5 C LIG 1 0.912 -1.109 -1.240 0.00 0.00 +0.080 A ATOM 6 N LIG 1 1.650 0.037 -1.255 0.00 0.00 -0.234 NA ATOM 7 C LIG 1 2.946 -0.007 -0.842 0.00 0.00 +0.125 A ATOM 8 C LIG 1 3.523 -1.196 -0.418 0.00 0.00 +0.058 A BRANCH 2 10 ATOM 9 C LIG 1 4.833 -3.880 -0.179 0.00 0.00 +0.091 C ATOM 10 C LIG 1 3.356 -3.655 0.021 0.00 0.00 +0.163 C ATOM 11 O LIG 1 2.650 -4.494 0.571 0.00 0.00 -0.292 OA ENDBRANCH 2 10 BRANCH 7 12 ATOM 12 N LIG 1 3.620 1.212 -0.885 0.00 0.00 -0.283 N ATOM 13 H LIG 1 2.999 1.932 -1.234 0.00 0.00 +0.155 HD BRANCH 12 14 ATOM 14 C LIG 1 4.888 1.560 -0.578 0.00 0.00 +0.146 A ATOM 15 N LIG 1 5.870 0.775 -0.127 0.00 0.00 -0.158 NA ATOM 16 N LIG 1 6.921 1.595 0.022 0.00 0.00 -0.280 N ATOM 17 H LIG 1 7.793 1.203 0.363 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 6.657 2.891 -0.318 0.00 0.00 +0.035 A ATOM 19 C LIG 1 7.674 3.960 -0.231 0.00 0.00 +0.065 C ATOM 20 C LIG 1 5.339 2.897 -0.715 0.00 0.00 +0.068 A ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -1.341 0.256 -1.458 0.00 0.00 +0.075 C ATOM 22 C LIG 1 -1.077 0.845 -0.047 0.00 0.00 +0.034 C ATOM 23 C LIG 1 -2.344 1.443 0.565 0.00 0.00 +0.086 C ATOM 24 N LIG 1 -3.336 0.395 0.826 0.00 0.00 -0.298 NA ATOM 25 C LIG 1 -3.455 -0.587 -0.263 0.00 0.00 +0.086 C ATOM 26 C LIG 1 -2.856 -0.108 -1.586 0.00 0.00 +0.034 C BRANCH 21 27 ATOM 27 C LIG 1 -1.031 1.320 -2.528 0.00 0.00 +0.311 C ATOM 28 O LIG 1 -1.864 1.819 -3.272 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 0.259 1.712 -2.598 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 0.854 1.184 -2.015 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 21 27 BRANCH 24 31 ATOM 31 C LIG 1 -4.631 0.993 1.197 0.00 0.00 +0.122 C BRANCH 31 32 ATOM 32 C LIG 1 -5.557 0.025 1.900 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -6.913 -0.027 1.558 0.00 0.00 +0.146 A ATOM 34 F LIG 1 -7.375 0.775 0.585 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -7.786 -0.896 2.215 0.00 0.00 +0.076 A ATOM 36 CL LIG 1 -9.451 -0.960 1.781 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -7.314 -1.722 3.234 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -5.968 -1.672 3.598 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.097 -0.801 2.939 0.00 0.00 +0.008 A ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 1 21 TORSDOF 9