REMARK Name = BDB019613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.340 2.042 -0.077 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.017 2.027 -0.545 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.495 0.917 -1.229 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.325 -0.188 -1.485 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.655 -0.194 -1.045 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.143 0.916 -0.334 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -4.786 5.657 0.507 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.554 4.937 0.956 0.00 0.00 -0.032 A ATOM 9 C LIG 1 -3.054 3.841 0.245 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -1.875 3.200 0.655 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -1.247 3.728 1.788 0.00 0.00 +0.221 A ATOM 12 F LIG 1 -0.121 3.150 2.239 0.00 0.00 -0.183 F ATOM 13 N LIG 1 -1.693 4.793 2.493 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 -2.829 5.374 2.057 0.00 0.00 +0.117 A ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 C LIG 1 1.907 0.962 -1.695 0.00 0.00 +0.244 C ATOM 16 N LIG 1 2.578 -0.242 -1.706 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.180 -1.021 -1.200 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.412 2.032 -2.014 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 3.995 -0.307 -1.985 0.00 0.00 +0.139 C BRANCH 19 20 ATOM 20 C LIG 1 4.790 -0.369 -0.705 0.00 0.00 -0.030 A ATOM 21 C LIG 1 5.233 -1.599 -0.193 0.00 0.00 +0.010 A ATOM 22 C LIG 1 5.955 -1.669 1.011 0.00 0.00 -0.032 A ATOM 23 C LIG 1 6.416 -3.005 1.521 0.00 0.00 +0.045 C ATOM 24 C LIG 1 6.222 -0.479 1.705 0.00 0.00 +0.044 A ATOM 25 CL LIG 1 7.103 -0.478 3.191 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 5.777 0.748 1.209 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.062 0.803 0.012 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -2.543 -1.389 -1.297 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -2.607 -2.202 -0.101 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -1.712 -2.264 0.378 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.197 -3.415 -0.100 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -4.379 -3.545 -0.753 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -5.000 -2.758 -0.609 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.931 -4.828 -0.365 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -3.702 -5.527 0.224 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -2.710 -4.454 0.513 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7