REMARK Name = BDB053287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.353 0.370 1.158 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.354 -0.536 0.716 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.477 1.161 1.170 0.00 0.00 +0.244 C ATOM 4 O LIG 1 1.518 2.270 1.691 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.680 0.617 0.482 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.936 -0.758 0.400 0.00 0.00 +0.016 A ATOM 7 C LIG 1 4.084 -1.217 -0.252 0.00 0.00 +0.047 A ATOM 8 C LIG 1 4.987 -0.307 -0.801 0.00 0.00 +0.128 A ATOM 9 C LIG 1 4.735 1.065 -0.732 0.00 0.00 +0.047 A ATOM 10 C LIG 1 3.589 1.526 -0.079 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 O LIG 1 6.079 -0.829 -1.457 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 7.308 -0.274 -1.183 0.00 0.00 +0.129 A ATOM 13 C LIG 1 8.144 -0.025 -2.273 0.00 0.00 +0.048 A ATOM 14 C LIG 1 9.419 0.505 -2.066 0.00 0.00 +0.023 A ATOM 15 C LIG 1 9.855 0.769 -0.768 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 11.427 1.421 -0.512 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 9.031 0.501 0.325 0.00 0.00 +0.023 A ATOM 18 C LIG 1 7.756 -0.030 0.118 0.00 0.00 +0.048 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.837 0.753 1.882 0.00 0.00 +0.143 C BRANCH 19 22 ATOM 20 C LIG 1 -3.973 -0.433 0.071 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -2.879 0.339 0.480 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -2.011 -0.110 1.491 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -2.233 -1.365 2.086 0.00 0.00 +0.125 A ATOM 24 C LIG 1 -3.326 -2.135 1.678 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -4.191 -1.670 0.682 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 O LIG 1 -1.321 -1.750 3.034 0.00 0.00 -0.495 OA ATOM 27 C LIG 1 -1.593 -2.943 3.757 0.00 0.00 +0.277 C ENDBRANCH 23 26 BRANCH 20 28 ATOM 28 C LIG 1 -4.916 0.073 -0.998 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -6.202 0.684 -0.416 0.00 0.00 +0.102 C BRANCH 29 31 ATOM 30 C LIG 1 -7.891 -0.252 -2.090 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -7.252 0.995 -1.495 0.00 0.00 +0.011 C ENDBRANCH 29 31 BRANCH 29 32 ATOM 32 C LIG 1 -5.876 1.978 0.296 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -5.157 2.875 -0.112 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.512 2.093 1.478 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -6.212 2.959 1.826 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 19 22 ENDBRANCH 1 19 TORSDOF 11