REMARK Name = BDB016861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.008 -0.680 0.934 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.164 -0.234 -0.236 0.00 0.00 +0.161 C ATOM 3 C LIG 1 1.186 -0.481 0.308 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.159 -0.941 1.584 0.00 0.00 +0.150 A ATOM 5 N LIG 1 2.400 -1.173 2.060 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 3.217 -0.835 1.067 0.00 0.00 +0.140 A ATOM 7 N LIG 1 2.494 -0.450 -0.072 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -0.200 -1.083 2.043 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -0.536 -1.501 3.139 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 -5.283 -0.987 3.460 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -4.552 -0.877 2.146 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -5.240 -0.800 0.895 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -4.487 -0.686 -0.260 0.00 0.00 -0.282 N ATOM 14 C LIG 1 -5.411 -0.636 -1.283 0.00 0.00 +0.169 A ATOM 15 N LIG 1 -6.627 -0.715 -0.776 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 -3.095 -0.652 -0.267 0.00 0.00 +0.118 A ATOM 17 C LIG 1 -2.402 -0.725 0.889 0.00 0.00 +0.055 A ATOM 18 N LIG 1 -6.518 -0.815 0.588 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 -3.197 -0.841 2.120 0.00 0.00 +0.032 A BRANCH 14 20 ATOM 20 C LIG 1 -5.082 -0.548 -2.722 0.00 0.00 +0.289 C ATOM 21 F LIG 1 -3.933 0.152 -2.948 0.00 0.00 -0.241 F ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 2 22 ATOM 22 C LIG 1 -0.406 1.222 -0.604 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.796 1.564 -1.911 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.031 2.896 -2.262 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.876 3.901 -1.311 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.160 5.540 -1.748 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.494 3.587 -0.011 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.262 2.255 0.342 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 4.634 -0.870 1.085 0.00 0.00 +0.019 C ATOM 30 C LIG 1 5.648 0.188 0.810 0.00 0.00 +0.198 C ATOM 31 O LIG 1 6.932 -0.450 0.945 0.00 0.00 -0.371 OA ATOM 32 C LIG 1 6.730 -1.729 1.566 0.00 0.00 +0.188 C ATOM 33 C LIG 1 5.269 -1.956 1.537 0.00 0.00 +0.010 C ENDBRANCH 6 29 BRANCH 7 34 ATOM 34 C LIG 1 3.034 -0.177 -1.401 0.00 0.00 +0.083 C ATOM 35 C LIG 1 2.296 -0.914 -2.522 0.00 0.00 +0.030 C ATOM 36 C LIG 1 3.124 1.321 -1.684 0.00 0.00 +0.030 C ENDBRANCH 7 34 TORSDOF 5