REMARK Name = BDB038528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.387 -2.368 0.141 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.143 -1.957 0.433 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.756 -0.699 0.148 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.646 0.204 -0.419 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.951 -0.210 -0.696 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.323 -1.523 -0.426 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.431 -0.317 0.446 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.528 -1.161 1.006 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.485 -2.326 1.356 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.758 -0.367 1.136 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.987 -0.757 1.636 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.020 0.188 1.647 0.00 0.00 -0.021 A ATOM 13 C LIG 1 3.771 1.499 1.172 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.514 1.881 0.665 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.512 0.915 0.658 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.096 1.010 0.188 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.255 3.271 0.150 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.332 4.097 0.214 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.257 3.890 0.839 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.855 3.266 -1.151 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.381 -0.181 2.191 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.422 0.305 1.343 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 6.679 -0.560 0.236 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 C LIG 1 7.698 0.075 -0.734 0.00 0.00 +0.084 C ATOM 25 C LIG 1 9.027 0.372 -0.035 0.00 0.00 +0.043 C ATOM 26 C LIG 1 7.134 1.358 -1.348 0.00 0.00 +0.043 C BRANCH 24 27 ATOM 27 O LIG 1 7.944 -0.839 -1.811 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 8.451 -1.590 -1.458 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.898 0.727 -1.282 0.00 0.00 +0.079 A ATOM 30 N LIG 1 -5.194 0.724 -2.634 0.00 0.00 -0.266 N ATOM 31 C LIG 1 -4.729 -0.217 -3.630 0.00 0.00 +0.173 C ATOM 32 N LIG 1 -5.960 1.754 -3.028 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -6.167 2.438 -1.903 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -5.561 1.835 -0.779 0.00 0.00 +0.064 A BRANCH 34 35 ATOM 35 C LIG 1 -5.671 2.433 0.658 0.00 0.00 +0.167 A ATOM 36 N LIG 1 -5.343 1.922 1.887 0.00 0.00 -0.316 N ATOM 37 C LIG 1 -4.989 0.581 2.260 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.602 2.912 2.792 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.098 3.955 2.177 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.171 3.643 0.844 0.00 0.00 -0.129 NA ENDBRANCH 34 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.677 -3.679 0.495 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -2.802 -4.029 0.895 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -3.107 -4.874 -1.592 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.177 -4.558 -0.558 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 11