REMARK Name = BDB064131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.405 -1.037 0.231 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.748 -1.777 0.082 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.273 -2.053 0.900 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.958 -0.480 -0.719 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.215 -1.112 1.036 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.273 -0.414 1.831 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.886 -0.862 1.688 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.765 -2.061 2.622 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -1.629 -1.629 3.807 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.575 -0.543 3.254 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.349 -2.330 1.131 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -0.780 -1.071 4.809 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -0.366 -1.812 5.285 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.158 -0.171 0.226 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -2.251 3.084 -0.221 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -3.320 2.165 0.307 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -3.343 0.932 -0.301 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -2.486 0.638 -0.770 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -4.086 2.506 1.202 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.978 -0.862 -0.909 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -5.804 0.204 -1.669 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -4.074 -1.581 -1.926 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -5.986 -1.872 -0.323 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.403 -1.919 -1.200 0.00 0.00 +0.139 C BRANCH 24 25 ATOM 25 C LIG 1 2.538 -0.935 -1.326 0.00 0.00 -0.030 A ATOM 26 C LIG 1 3.852 -1.307 -1.009 0.00 0.00 +0.018 A ATOM 27 C LIG 1 4.920 -0.389 -1.095 0.00 0.00 +0.063 A ATOM 28 C LIG 1 4.652 0.931 -1.507 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.333 1.303 -1.814 0.00 0.00 +0.010 A ATOM 30 C LIG 1 2.289 0.382 -1.723 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 5.696 1.948 -1.612 0.00 0.00 +0.042 A ATOM 32 C LIG 1 6.162 2.853 -0.670 0.00 0.00 +0.053 A ATOM 33 C LIG 1 5.694 3.002 0.734 0.00 0.00 +0.067 C ATOM 34 N LIG 1 7.166 3.697 -1.122 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 7.438 3.430 -2.379 0.00 0.00 +0.156 A ATOM 36 S LIG 1 6.518 2.180 -3.102 0.00 0.00 -0.075 S ENDBRANCH 28 31 BRANCH 27 37 ATOM 37 C LIG 1 6.318 -0.842 -0.739 0.00 0.00 +0.418 C ATOM 38 F LIG 1 6.867 -0.125 0.279 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.189 -0.771 -1.780 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.362 -2.143 -0.321 0.00 0.00 -0.166 F ENDBRANCH 27 37 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 9