REMARK Name = BDB052967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.347 -0.976 -0.682 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -1.798 -0.955 -1.042 0.00 0.00 +0.175 C ATOM 3 C LIG 1 -2.184 -2.409 -1.062 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -1.189 -3.155 -0.427 0.00 0.00 -0.028 A ATOM 5 C LIG 1 -1.303 -4.526 -0.283 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -2.439 -5.151 -0.805 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -3.438 -4.401 -1.448 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.317 -3.016 -1.580 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -0.109 -2.236 0.056 0.00 0.00 +0.121 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -2.670 -0.163 -0.030 0.00 0.00 +0.239 C ATOM 11 N LIG 1 -3.316 0.916 -0.620 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -3.143 1.083 -1.607 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -2.739 -0.462 1.161 0.00 0.00 -0.273 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.186 1.854 -0.013 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.705 2.895 -0.809 0.00 0.00 +0.064 A ATOM 16 CL LIG 1 -4.285 3.020 -2.486 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -5.568 3.854 -0.277 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.924 3.780 1.065 0.00 0.00 +0.042 A ATOM 19 CL LIG 1 -6.987 4.955 1.734 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -5.425 2.760 1.870 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -4.559 1.799 1.333 0.00 0.00 +0.026 A ENDBRANCH 11 14 ENDBRANCH 2 10 BRANCH 1 22 ATOM 22 C LIG 1 0.162 0.208 0.001 0.00 0.00 +0.121 C BRANCH 22 28 ATOM 23 C LIG 1 4.436 0.239 2.686 0.00 0.00 +0.047 C ATOM 24 C LIG 1 3.749 0.251 1.348 0.00 0.00 -0.008 A ATOM 25 C LIG 1 4.497 0.293 0.157 0.00 0.00 +0.124 A ATOM 26 C LIG 1 3.830 0.301 -1.071 0.00 0.00 +0.046 A ATOM 27 C LIG 1 2.433 0.274 -1.119 0.00 0.00 +0.008 A ATOM 28 C LIG 1 1.676 0.235 0.058 0.00 0.00 -0.033 A ATOM 29 C LIG 1 2.345 0.224 1.288 0.00 0.00 +0.011 A BRANCH 25 30 ATOM 30 O LIG 1 5.857 0.315 0.319 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 6.675 0.463 -0.830 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 6.680 1.849 -1.452 0.00 0.00 +0.343 C ATOM 33 O LIG 1 6.583 2.097 -2.645 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 6.845 2.844 -0.558 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 6.806 3.664 -1.092 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 22 28 ENDBRANCH 1 22 TORSDOF 8