REMARK Name = BDB038409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.490 -1.603 -1.815 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.220 -1.235 -1.568 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.864 -0.899 -0.306 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.780 -0.918 0.739 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.101 -1.304 0.493 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.441 -1.674 -0.810 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.479 -0.525 -0.114 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.080 -0.079 1.053 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.619 0.125 2.161 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.497 0.146 0.734 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.510 0.585 1.566 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.798 0.717 1.026 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.014 0.384 -0.334 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.969 -0.058 -1.171 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.704 -0.171 -0.605 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.415 -0.612 -1.223 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.206 -0.401 -2.618 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.410 0.319 -3.455 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.939 -1.709 -2.884 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.483 -0.185 -3.035 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.927 1.165 1.929 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 7.067 1.559 1.168 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 8.141 1.974 2.009 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 9.320 2.411 1.147 0.00 0.00 +0.184 C BRANCH 24 25 ATOM 25 O LIG 1 10.431 2.774 1.956 0.00 0.00 -0.393 OA ATOM 26 H LIG 1 10.820 1.952 2.300 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -4.109 -1.315 1.570 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.295 -0.538 1.512 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -6.246 -0.632 2.538 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -6.014 -1.461 3.627 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -6.924 -1.534 4.607 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.851 -2.210 3.719 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -3.905 -2.142 2.694 0.00 0.00 +0.012 A BRANCH 28 34 ATOM 34 C LIG 1 -5.574 0.369 0.401 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -4.936 1.558 0.149 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -3.911 2.202 0.927 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -5.479 2.049 -0.998 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -6.408 1.230 -1.430 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.482 0.183 -0.540 0.00 0.00 -0.129 NA ENDBRANCH 28 34 ENDBRANCH 5 27 BRANCH 1 40 ATOM 40 N LIG 1 -2.775 -1.934 -3.139 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -1.917 -1.737 -3.652 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -4.013 -1.559 -5.198 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -3.938 -1.257 -3.709 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 11