REMARK Name = BDB029326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.318 -0.729 1.455 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.794 -0.026 0.364 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.270 0.247 -0.725 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.565 0.389 0.737 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.488 1.094 -0.014 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.737 1.359 0.562 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.004 0.916 1.882 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.052 0.201 2.633 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.825 -0.053 2.028 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.369 -0.777 2.559 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.841 -1.762 0.544 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.526 -1.242 0.487 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.616 -1.302 1.552 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -3.037 -1.940 2.724 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.324 -2.468 2.825 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.212 -2.371 1.754 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.860 -1.615 -0.706 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -6.719 -2.896 -1.047 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -5.598 -3.326 -2.020 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -5.256 -1.823 -2.149 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -6.035 -3.973 -3.236 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -6.392 -4.480 -4.217 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -6.763 -0.372 -0.553 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -4.873 1.550 -2.216 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -5.267 1.686 -0.841 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.092 0.881 -0.100 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -6.217 1.413 1.102 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -5.449 2.549 1.157 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -4.875 2.694 -0.012 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 2.346 -0.285 4.027 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.338 -1.644 4.106 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.551 0.116 4.512 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.417 0.141 4.926 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 3.788 2.136 -0.208 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.085 1.446 -0.261 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 6.168 2.411 -0.540 0.00 0.00 +0.118 C ATOM 37 C LIG 1 7.500 1.868 -1.105 0.00 0.00 +0.157 C ATOM 38 O LIG 1 7.979 0.750 -0.342 0.00 0.00 -0.373 OA ATOM 39 C LIG 1 7.531 -0.497 -0.864 0.00 0.00 +0.161 C ATOM 40 C LIG 1 6.061 -0.788 -0.600 0.00 0.00 +0.043 C ATOM 41 C LIG 1 5.080 0.265 -1.122 0.00 0.00 +0.087 C BRANCH 37 42 ATOM 42 C LIG 1 8.594 2.946 -1.052 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 8.903 3.293 0.296 0.00 0.00 -0.392 OA ATOM 44 H LIG 1 8.969 2.439 0.770 0.00 0.00 +0.210 HD ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10