REMARK Name = BDB008824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.969 -1.472 -0.282 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.979 -0.715 0.329 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.145 -1.506 0.461 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.247 -2.730 -0.050 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.533 -3.819 -0.089 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.743 -3.599 0.439 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.211 -2.441 0.957 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.431 -1.345 0.974 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.533 -2.698 -0.499 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.727 -1.411 -0.371 0.00 0.00 +0.121 A ATOM 11 C LIG 1 4.412 -1.804 -0.121 0.00 0.00 +0.057 A ATOM 12 C LIG 1 3.334 -1.031 -0.582 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.593 0.121 -1.338 0.00 0.00 +0.015 A ATOM 14 C LIG 1 4.907 0.521 -1.605 0.00 0.00 -0.046 A ATOM 15 C LIG 1 5.180 1.777 -2.379 0.00 0.00 +0.044 C ATOM 16 C LIG 1 5.965 -0.242 -1.098 0.00 0.00 +0.049 A BRANCH 10 18 ATOM 17 C LIG 1 6.665 -3.332 0.668 0.00 0.00 +0.277 C ATOM 18 O LIG 1 6.854 -2.068 0.041 0.00 0.00 -0.495 OA ENDBRANCH 10 18 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.713 -4.752 0.459 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.861 -4.734 0.873 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.201 -5.897 -0.049 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -2.933 -6.542 0.030 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -1.899 -0.143 1.483 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.521 0.649 0.977 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.321 0.063 1.793 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.799 -0.801 2.958 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.233 -0.081 0.575 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -3.973 0.902 -0.603 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.499 0.942 -0.813 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.641 0.572 0.677 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.151 0.621 0.887 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.501 1.730 0.083 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.044 1.579 -1.235 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.557 2.644 -1.910 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.716 3.890 -1.288 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.242 4.052 0.020 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.358 2.986 0.695 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.353 5.038 -2.033 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.812 6.023 -1.211 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.486 5.640 -2.892 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.421 4.652 -2.784 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10