REMARK Name = BDB044561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.521 1.425 -1.593 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -1.322 1.944 -2.107 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -0.179 1.142 -2.111 0.00 0.00 +0.062 A ATOM 4 C LIG 1 -0.212 -0.183 -1.603 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -1.408 -0.684 -1.076 0.00 0.00 +0.080 A ATOM 6 N LIG 1 -1.511 -1.911 -0.559 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -0.405 -2.660 -0.558 0.00 0.00 +0.223 A ATOM 8 N LIG 1 0.789 -2.300 -1.036 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 0.887 -1.068 -1.569 0.00 0.00 +0.135 A ATOM 10 C LIG 1 -2.538 0.122 -1.085 0.00 0.00 +0.078 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -1.372 3.231 -2.577 0.00 0.00 -0.491 OA ATOM 12 C LIG 1 -0.166 3.817 -3.048 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 N LIG 1 2.122 -0.643 -2.121 0.00 0.00 -0.278 N ATOM 14 H LIG 1 1.980 -0.336 -3.077 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.310 -1.276 -1.975 0.00 0.00 +0.164 A ATOM 16 S LIG 1 3.889 -1.959 -0.495 0.00 0.00 -0.057 S ATOM 17 C LIG 1 5.354 -2.402 -1.260 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.330 -1.977 -2.571 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.178 -1.325 -2.963 0.00 0.00 -0.233 NA BRANCH 17 20 ATOM 20 C LIG 1 6.430 -3.124 -0.523 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 7.560 -2.161 -0.196 0.00 0.00 +0.222 C ATOM 22 N LIG 1 7.274 -1.343 0.887 0.00 0.00 -0.285 N ATOM 23 H LIG 1 6.343 -1.424 1.279 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.591 -2.159 -0.862 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 8.101 -0.356 1.462 0.00 0.00 +0.036 A ATOM 26 C LIG 1 7.565 0.388 2.519 0.00 0.00 +0.061 A ATOM 27 C LIG 1 8.329 1.377 3.133 0.00 0.00 +0.125 A ATOM 28 F LIG 1 7.801 2.081 4.143 0.00 0.00 -0.205 F ATOM 29 C LIG 1 9.626 1.644 2.719 0.00 0.00 +0.038 A ATOM 30 C LIG 1 10.168 0.908 1.669 0.00 0.00 +0.005 A ATOM 31 C LIG 1 9.408 -0.089 1.044 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 32 ATOM 32 O LIG 1 -3.601 2.269 -1.621 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.874 1.810 -1.164 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.018 2.047 0.339 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.404 1.661 0.866 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -6.747 0.239 0.680 0.00 0.00 -0.289 NA BRANCH 36 37 ATOM 37 C LIG 1 -8.204 0.045 0.848 0.00 0.00 +0.113 C BRANCH 37 38 ATOM 38 C LIG 1 -8.714 -1.365 0.515 0.00 0.00 +0.171 C BRANCH 38 39 ATOM 39 O LIG 1 -10.139 -1.377 0.550 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 -10.419 -2.276 0.309 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C LIG 1 -5.941 -0.666 1.519 0.00 0.00 +0.173 C BRANCH 41 43 ATOM 42 C LIG 1 -6.345 -0.418 4.150 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -6.165 -0.527 2.967 0.00 0.00 -0.090 C ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 16