REMARK Name = BDB041729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.200 -2.147 -0.611 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.849 -0.904 -0.622 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.236 0.279 -0.983 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.293 1.174 -1.204 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.482 0.625 -0.952 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 0.227 0.351 -1.235 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.939 -0.785 -0.471 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.187 -0.588 -0.398 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.201 -2.127 -0.749 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.857 -3.137 -1.033 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.673 1.791 -1.014 0.00 0.00 -0.033 A ATOM 12 C LIG 1 0.676 2.491 0.216 0.00 0.00 -0.026 A ATOM 13 C LIG 1 1.150 3.824 0.242 0.00 0.00 +0.005 A ATOM 14 C LIG 1 1.592 4.470 -0.909 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.575 3.796 -2.119 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.127 2.476 -2.168 0.00 0.00 +0.004 A BRANCH 12 17 ATOM 17 C LIG 1 0.179 1.932 1.530 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 -1.067 2.557 1.917 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -1.190 3.542 1.714 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -2.169 1.851 2.339 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -2.140 0.633 2.508 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.389 2.706 2.702 0.00 0.00 +0.163 C ATOM 23 CL LIG 1 -3.471 4.167 1.660 0.00 0.00 -0.112 Cl ATOM 24 C LIG 1 -4.694 1.933 2.600 0.00 0.00 +0.034 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 -4.178 -1.257 0.372 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -5.535 -1.004 0.121 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.517 -1.631 0.890 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -6.151 -2.498 1.919 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.804 -2.728 2.191 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.816 -2.103 1.428 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 2.336 -0.978 -0.889 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.523 -1.885 -1.305 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 3.369 -0.304 -0.281 0.00 0.00 +0.245 C ATOM 34 O LIG 1 3.184 0.561 0.569 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.764 -0.678 -0.670 0.00 0.00 +0.037 A ATOM 36 C LIG 1 5.822 -0.111 0.055 0.00 0.00 +0.025 A ATOM 37 C LIG 1 7.160 -0.416 -0.247 0.00 0.00 +0.056 A ATOM 38 C LIG 1 7.428 -1.311 -1.290 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.383 -1.875 -2.025 0.00 0.00 +0.001 A ATOM 40 C LIG 1 5.057 -1.554 -1.724 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 8.276 0.221 0.545 0.00 0.00 +0.417 C ATOM 42 F LIG 1 9.508 -0.275 0.239 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.130 0.049 1.889 0.00 0.00 -0.166 F ATOM 44 F LIG 1 8.358 1.564 0.344 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -2.037 -3.630 -2.421 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.870 -3.414 -0.918 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9