REMARK Name = BDB056560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 -0.553 1.014 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.564 0.636 0.203 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.082 0.379 0.190 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.817 1.058 -0.926 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.781 1.903 -0.421 0.00 0.00 +0.134 A ATOM 6 N LIG 1 -4.611 2.653 -1.131 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -4.426 2.515 -2.452 0.00 0.00 +0.224 A ATOM 8 N LIG 1 -3.529 1.722 -3.077 0.00 0.00 -0.225 NA ATOM 9 CL LIG 1 -5.450 3.436 -3.459 0.00 0.00 -0.041 Cl ATOM 10 N LIG 1 -3.769 1.847 0.959 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -4.400 2.375 1.542 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 -2.719 0.995 -2.285 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.811 0.964 1.426 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -2.592 0.705 2.599 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.136 -1.162 0.158 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.077 -1.574 1.097 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.450 -1.568 2.050 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.096 2.020 0.618 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.225 2.959 -0.377 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.093 2.608 -1.666 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.677 4.239 -0.053 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.076 5.368 -1.289 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.810 4.611 1.281 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.487 3.699 2.285 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.037 2.416 1.957 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.359 -0.298 0.496 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.253 0.529 1.078 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.256 -1.113 0.298 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.234 -2.125 -0.397 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.568 0.610 0.260 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.655 -0.424 -0.046 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.056 -1.486 -0.860 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.362 -1.538 -1.356 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.273 -0.531 -1.023 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.875 0.551 -0.229 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.870 2.790 1.178 0.00 0.00 +0.277 C ATOM 37 O LIG 1 4.068 1.621 1.049 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.668 -0.553 -1.522 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.266 0.455 -1.853 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.219 -1.784 -1.520 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.690 -2.474 -1.078 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.511 -1.781 0.490 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -3.714 -3.294 0.183 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.544 -3.581 -1.319 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.159 -3.664 0.583 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.754 -4.191 0.979 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 8