REMARK Name = BDB035549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.983 -0.957 0.773 0.00 0.00 -0.032 A ATOM 2 C LIG 1 1.592 -0.683 0.735 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.620 -1.522 1.303 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.064 -2.687 1.939 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.422 -2.998 2.000 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.362 -2.145 1.424 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.768 -1.216 1.246 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.354 -0.104 0.630 0.00 0.00 +0.251 C ATOM 9 O LIG 1 -0.865 0.824 0.015 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.803 -0.210 0.841 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.800 0.654 0.426 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -5.124 0.332 0.753 0.00 0.00 -0.032 A ATOM 13 C LIG 1 -5.394 -0.851 1.484 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -4.366 -1.718 1.901 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -3.062 -1.368 1.562 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -1.778 -2.073 1.854 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 -4.655 -2.977 2.671 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -4.282 -4.095 1.989 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.974 -3.023 3.850 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.966 -3.146 2.988 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.263 1.231 0.324 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 -7.095 0.547 -0.666 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 -6.531 0.378 -1.498 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -8.358 1.259 -0.941 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -9.389 0.954 0.183 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -9.816 -0.307 -0.594 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -9.204 0.327 -1.859 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -8.205 2.682 -1.433 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 4.040 0.052 0.100 0.00 0.00 +0.057 C ATOM 30 C LIG 1 5.497 -0.466 -0.226 0.00 0.00 +0.028 C ATOM 31 C LIG 1 5.366 0.175 -1.582 0.00 0.00 -0.001 C ATOM 32 C LIG 1 5.987 -0.493 -2.779 0.00 0.00 +0.093 C ATOM 33 N LIG 1 6.449 0.839 -3.222 0.00 0.00 -0.294 NA ATOM 34 C LIG 1 6.144 1.430 -1.898 0.00 0.00 +0.093 C ATOM 35 C LIG 1 3.866 0.260 -1.462 0.00 0.00 +0.028 C BRANCH 29 38 ATOM 36 C LIG 1 4.462 0.610 3.268 0.00 0.00 +0.151 C ATOM 37 N LIG 1 4.287 1.608 2.250 0.00 0.00 -0.320 N ATOM 38 C LIG 1 4.102 1.427 0.905 0.00 0.00 +0.144 A ATOM 39 N LIG 1 4.024 2.611 0.331 0.00 0.00 -0.134 NA ATOM 40 N LIG 1 4.152 3.572 1.304 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 4.300 2.954 2.451 0.00 0.00 +0.224 A ENDBRANCH 29 38 BRANCH 33 42 ATOM 42 C LIG 1 7.855 1.020 -3.612 0.00 0.00 +0.108 C ATOM 43 C LIG 1 8.241 0.040 -4.727 0.00 0.00 +0.181 C ATOM 44 O LIG 1 9.069 -0.736 -3.819 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 8.892 0.260 -2.779 0.00 0.00 +0.181 C ENDBRANCH 33 42 ENDBRANCH 1 29 TORSDOF 8