REMARK Name = BDB040244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.643 0.261 -1.155 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.994 1.517 -1.248 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.662 1.700 -0.831 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.004 0.588 -0.324 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.397 0.467 0.207 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.497 -0.935 0.591 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.303 -1.619 0.331 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.018 -2.781 0.512 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.633 -0.644 -0.243 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.942 -0.840 -0.646 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.678 -1.483 1.164 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.777 -0.658 1.470 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.974 -1.139 2.055 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.036 -2.522 2.296 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.966 -3.364 2.002 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.796 -2.845 1.447 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.186 -0.150 2.418 0.00 0.00 +0.079 C ATOM 18 C LIG 1 5.847 1.039 3.357 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.063 0.824 4.119 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.153 -0.522 3.574 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.925 0.359 1.173 0.00 0.00 +0.231 C ATOM 22 F LIG 1 6.055 1.168 0.493 0.00 0.00 -0.238 F BRANCH 21 23 ATOM 23 C LIG 1 7.443 -0.728 0.270 0.00 0.00 +0.109 A ATOM 24 C LIG 1 7.246 -0.858 -1.136 0.00 0.00 +0.098 A ATOM 25 C LIG 1 7.958 -1.996 -1.473 0.00 0.00 +0.117 A ATOM 26 N LIG 1 8.500 -2.473 -0.316 0.00 0.00 -0.284 N ATOM 27 H LIG 1 9.104 -3.278 -0.190 0.00 0.00 +0.188 HD ATOM 28 N LIG 1 8.219 -1.715 0.753 0.00 0.00 -0.175 NA BRANCH 24 29 ATOM 29 C LIG 1 6.463 0.050 -2.015 0.00 0.00 +0.421 C ATOM 30 F LIG 1 6.912 1.331 -1.956 0.00 0.00 -0.166 F ATOM 31 F LIG 1 5.144 0.063 -1.692 0.00 0.00 -0.166 F ATOM 32 F LIG 1 6.530 -0.318 -3.323 0.00 0.00 -0.166 F ENDBRANCH 24 29 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 33 ATOM 33 C LIG 1 0.021 3.036 -0.953 0.00 0.00 +0.418 C ATOM 34 F LIG 1 -0.827 4.064 -1.234 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.676 3.392 0.189 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.964 3.041 -1.937 0.00 0.00 -0.166 F ENDBRANCH 3 33 BRANCH 1 37 ATOM 37 C LIG 1 -4.084 0.114 -1.610 0.00 0.00 +0.120 C BRANCH 37 39 ATOM 38 C LIG 1 -6.417 0.961 -1.412 0.00 0.00 +0.074 C ATOM 39 N LIG 1 -5.015 1.002 -0.897 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -5.061 0.690 0.556 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -5.788 -0.630 0.913 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -7.149 -0.758 0.358 0.00 0.00 -0.303 NA ATOM 43 C LIG 1 -8.116 0.020 1.132 0.00 0.00 +0.105 C ATOM 44 C LIG 1 -7.158 -0.376 -1.070 0.00 0.00 +0.103 C BRANCH 38 46 ATOM 45 C LIG 1 -6.479 0.347 -3.982 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -6.671 1.407 -2.892 0.00 0.00 +0.001 C ATOM 47 C LIG 1 -5.916 2.694 -3.248 0.00 0.00 +0.009 C ENDBRANCH 38 46 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9