REMARK Name = BDB030587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.918 -0.131 1.037 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.873 -0.639 0.267 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.096 -1.311 -0.876 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.438 -0.393 0.673 0.00 0.00 +0.160 A ATOM 5 N LIG 1 -0.703 0.302 1.790 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.356 0.766 2.466 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.647 0.595 2.142 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -1.498 -0.954 -0.084 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -1.289 -0.776 -1.067 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.842 -0.468 0.300 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 -3.919 -1.282 -0.482 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.323 -1.133 0.136 0.00 0.00 +0.162 C ATOM 13 C LIG 1 -5.827 0.319 0.028 0.00 0.00 +0.119 C ATOM 14 N LIG 1 -5.296 1.024 -1.149 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 -5.095 0.126 -2.286 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -3.981 -0.886 -1.974 0.00 0.00 +0.054 C BRANCH 12 17 ATOM 17 O LIG 1 -5.336 -1.566 1.499 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -4.901 -2.443 1.486 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 -3.552 -2.681 -0.388 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -2.574 -2.676 -0.301 0.00 0.00 +0.210 HD ENDBRANCH 11 19 BRANCH 14 21 ATOM 21 C LIG 1 -6.049 2.246 -1.487 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 -7.474 1.981 -1.979 0.00 0.00 +0.225 C ATOM 23 O LIG 1 -7.744 1.489 -3.071 0.00 0.00 -0.275 OA ATOM 24 N LIG 1 -8.472 2.325 -1.111 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -8.290 2.473 -0.127 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -9.412 2.064 -1.382 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 3.269 -0.335 0.674 0.00 0.00 -0.309 N BRANCH 27 29 ATOM 28 C LIG 1 3.602 -2.554 1.798 0.00 0.00 +0.024 C ATOM 29 C LIG 1 3.651 -1.752 0.503 0.00 0.00 +0.103 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 4.214 0.523 1.412 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 5.537 0.641 0.689 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.732 0.331 1.339 0.00 0.00 +0.129 A ATOM 33 F LIG 1 6.715 -0.094 2.610 0.00 0.00 -0.205 F ATOM 34 C LIG 1 7.960 0.452 0.694 0.00 0.00 +0.051 A ATOM 35 C LIG 1 8.020 0.890 -0.636 0.00 0.00 +0.058 A ATOM 36 C LIG 1 6.824 1.219 -1.293 0.00 0.00 +0.013 A ATOM 37 C LIG 1 5.595 1.096 -0.637 0.00 0.00 +0.008 A BRANCH 35 38 ATOM 38 C LIG 1 9.349 1.043 -1.331 0.00 0.00 +0.418 C ATOM 39 F LIG 1 10.269 0.124 -0.926 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.265 0.913 -2.684 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.912 2.262 -1.105 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 12