REMARK Name = BDB004471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.089 3.810 -2.794 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -1.770 3.434 -2.182 0.00 0.00 -0.050 A ATOM 3 C LIG 1 -1.705 2.405 -1.226 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.476 2.081 -0.659 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -0.104 1.028 0.376 0.00 0.00 +0.192 C ATOM 6 N LIG 1 1.293 1.396 0.656 0.00 0.00 -0.257 N ATOM 7 C LIG 1 1.773 2.371 -0.192 0.00 0.00 +0.250 C ATOM 8 O LIG 1 2.896 2.836 -0.255 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.650 2.819 -1.012 0.00 0.00 +0.045 A ATOM 10 C LIG 1 0.622 3.849 -1.934 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -0.605 4.152 -2.524 0.00 0.00 +0.004 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.940 1.097 1.667 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.260 2.337 2.258 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.996 2.405 3.445 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.414 1.233 4.067 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.319 1.314 5.527 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.095 -0.005 3.519 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.358 -0.071 2.333 0.00 0.00 +0.010 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 2.127 0.753 1.655 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 C LIG 1 2.663 -0.601 1.249 0.00 0.00 -0.030 A ATOM 21 C LIG 1 2.451 -1.718 2.071 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.952 -2.972 1.711 0.00 0.00 +0.033 A ATOM 23 C LIG 1 3.675 -3.109 0.520 0.00 0.00 +0.126 A ATOM 24 C LIG 1 3.915 -2.001 -0.300 0.00 0.00 +0.033 A ATOM 25 C LIG 1 3.413 -0.752 0.071 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 N LIG 1 4.183 -4.429 0.127 0.00 0.00 +0.056 N ATOM 27 O LIG 1 3.914 -5.392 0.861 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 4.848 -4.507 -0.916 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 6 19 BRANCH 5 29 ATOM 29 O LIG 1 -0.048 -0.293 -0.175 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.157 -0.706 -0.975 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -1.111 -2.200 -1.257 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -0.348 -3.135 -0.338 0.00 0.00 +0.012 C ATOM 33 C LIG 1 0.209 -2.805 -1.694 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -2.376 -2.732 -1.886 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -2.635 -2.023 -3.088 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -3.347 -2.500 -3.548 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 9