REMARK Name = BDB005853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.204 -1.462 -0.261 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.110 -0.765 0.232 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.041 -1.397 -0.214 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.563 -2.406 -1.045 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.437 -3.245 -1.735 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.782 -3.003 -1.539 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.261 -2.032 -0.725 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.419 -1.224 -0.031 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.800 -2.433 -1.060 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.816 -3.813 -2.225 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.515 -4.979 -2.821 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.650 -5.487 -2.865 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.662 -5.467 -3.318 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.783 -6.528 -3.909 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.669 -4.579 -3.049 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.069 -3.506 -2.319 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.057 -0.266 0.854 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.059 -0.430 2.246 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -3.691 0.511 3.053 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -3.678 0.342 4.761 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.312 1.592 2.449 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.348 1.782 1.110 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.746 0.836 0.348 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 2.650 -1.146 0.078 0.00 0.00 +0.215 C BRANCH 24 25 ATOM 25 C LIG 1 3.059 -1.698 1.424 0.00 0.00 +0.007 A ATOM 26 C LIG 1 2.873 -3.042 1.741 0.00 0.00 +0.117 A ATOM 27 N LIG 1 3.195 -3.593 2.935 0.00 0.00 -0.263 NA ATOM 28 C LIG 1 3.760 -2.778 3.849 0.00 0.00 +0.111 A ATOM 29 C LIG 1 4.013 -1.435 3.629 0.00 0.00 +0.020 A ATOM 30 C LIG 1 3.658 -0.889 2.398 0.00 0.00 +0.009 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 O LIG 1 3.506 -1.751 -0.899 0.00 0.00 -0.364 OA BRANCH 31 33 ATOM 32 C LIG 1 4.673 0.068 -1.999 0.00 0.00 +0.034 C ATOM 33 C LIG 1 3.622 -1.022 -2.118 0.00 0.00 +0.158 C ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.173 0.430 1.060 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -0.133 1.734 0.301 0.00 0.00 +0.009 C ATOM 36 C LIG 1 0.988 2.113 -0.681 0.00 0.00 +0.005 C ATOM 37 C LIG 1 0.698 3.437 -1.387 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.453 4.572 -0.387 0.00 0.00 -0.014 C ATOM 39 C LIG 1 0.113 5.870 -1.117 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -0.660 4.198 0.599 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.366 2.876 1.303 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8