REMARK Name = BDB061965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.800 -0.215 -0.462 0.00 0.00 +0.228 A ATOM 2 O LIG 1 2.356 -0.888 -1.573 0.00 0.00 -0.435 OA ATOM 3 C LIG 1 1.002 -0.918 -1.421 0.00 0.00 +0.156 A ATOM 4 C LIG 1 0.690 -0.270 -0.240 0.00 0.00 +0.112 A ATOM 5 C LIG 1 -0.655 -0.165 0.148 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -1.639 -0.724 -0.682 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -1.267 -1.372 -1.876 0.00 0.00 +0.027 A ATOM 8 C LIG 1 0.072 -1.487 -2.278 0.00 0.00 +0.050 A ATOM 9 N LIG 1 1.842 0.173 0.362 0.00 0.00 -0.209 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 7.027 0.388 -0.046 0.00 0.00 +0.155 A ATOM 11 C LIG 1 6.507 -0.290 -1.153 0.00 0.00 +0.165 A ATOM 12 F LIG 1 7.331 -0.761 -2.102 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.137 -0.496 -1.308 0.00 0.00 +0.055 A ATOM 14 C LIG 1 4.242 -0.022 -0.343 0.00 0.00 +0.040 A ATOM 15 C LIG 1 4.762 0.658 0.770 0.00 0.00 +0.017 A ATOM 16 C LIG 1 6.141 0.863 0.920 0.00 0.00 +0.049 A BRANCH 10 18 ATOM 17 C LIG 1 8.949 1.207 1.097 0.00 0.00 +0.277 C ATOM 18 O LIG 1 8.388 0.522 -0.016 0.00 0.00 -0.492 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 N LIG 1 -3.022 -0.677 -0.396 0.00 0.00 -0.281 N ATOM 20 H LIG 1 -3.624 -1.124 -1.077 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -3.632 -0.144 0.722 0.00 0.00 +0.250 C ATOM 22 O LIG 1 -3.074 0.404 1.665 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.124 -0.197 0.751 0.00 0.00 +0.057 A ATOM 24 C LIG 1 -5.898 -1.264 0.269 0.00 0.00 +0.053 A ATOM 25 CL LIG 1 -5.224 -2.699 -0.418 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 -7.297 -1.212 0.356 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -7.935 -0.108 0.928 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -7.166 0.951 1.420 0.00 0.00 +0.127 A ATOM 29 C LIG 1 -5.768 0.911 1.338 0.00 0.00 +0.047 A BRANCH 28 30 ATOM 30 N LIG 1 -7.830 2.113 2.024 0.00 0.00 +0.056 N ATOM 31 O LIG 1 -9.054 2.043 2.204 0.00 0.00 -0.126 OA ATOM 32 O LIG 1 -7.130 3.094 2.307 0.00 0.00 -0.126 OA ENDBRANCH 28 30 ENDBRANCH 21 23 ENDBRANCH 6 19 TORSDOF 5