REMARK Name = BDB029303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.448 0.448 -0.424 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.556 0.044 -1.777 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.422 -0.098 -2.600 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.181 0.181 -2.033 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.182 0.119 -2.642 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.061 0.536 -1.558 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.337 0.801 -0.390 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.707 1.140 0.720 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.080 0.579 -0.705 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.182 0.718 0.117 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.469 0.645 -1.725 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.297 1.146 -0.708 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.703 1.260 -0.833 0.00 0.00 -0.039 A ATOM 14 C LIG 1 5.257 0.827 -2.049 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.462 0.334 -3.081 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.079 0.250 -2.921 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.617 1.827 0.377 0.00 0.00 +0.005 C ATOM 18 C LIG 1 6.868 2.691 -0.018 0.00 0.00 +0.030 C ATOM 19 C LIG 1 6.461 3.768 1.006 0.00 0.00 +0.093 C ATOM 20 C LIG 1 5.065 3.119 1.077 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 7.205 3.787 2.249 0.00 0.00 +0.066 C ATOM 22 N LIG 1 7.782 3.804 3.256 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 5.901 0.693 1.392 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 6.620 -0.462 0.779 0.00 0.00 +0.134 A ATOM 25 N LIG 1 6.099 -1.718 0.600 0.00 0.00 -0.320 N ATOM 26 C LIG 1 4.794 -2.192 0.973 0.00 0.00 +0.151 C ATOM 27 C LIG 1 7.068 -2.445 -0.018 0.00 0.00 +0.224 A ATOM 28 N LIG 1 8.126 -1.694 -0.210 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 7.847 -0.448 0.297 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -2.535 -0.532 -4.036 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -3.808 -0.805 -4.430 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.811 -1.657 -4.292 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.067 0.412 -4.897 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -4.687 0.584 0.441 0.00 0.00 +0.119 C BRANCH 34 38 ATOM 35 C LIG 1 -8.127 0.087 3.274 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -7.164 -0.258 2.139 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.708 -0.011 2.571 0.00 0.00 +0.088 C ATOM 38 N LIG 1 -4.711 -0.376 1.552 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 -4.893 -1.773 1.130 0.00 0.00 +0.088 C ATOM 40 C LIG 1 -6.313 -2.104 0.637 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -6.430 -3.587 0.289 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.352 -1.714 1.696 0.00 0.00 +0.009 C ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8