REMARK Name = BDB032753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.692 0.805 -0.861 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.274 0.174 0.297 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.787 -0.763 0.875 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 4.075 0.882 0.759 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.853 1.959 -0.095 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.776 2.800 0.111 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.929 2.534 1.196 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.167 1.446 2.069 0.00 0.00 -0.010 A ATOM 9 C LIG 1 3.261 0.599 1.839 0.00 0.00 +0.020 A ATOM 10 C LIG 1 4.914 2.004 -1.141 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.630 -2.263 -0.063 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.810 -1.470 -0.522 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.972 -0.121 -0.341 0.00 0.00 -0.255 N ATOM 14 H LIG 1 9.754 0.145 0.241 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 8.138 0.897 -0.723 0.00 0.00 +0.240 C ATOM 16 O LIG 1 8.342 2.051 -0.344 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.929 0.524 -1.581 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.031 -0.866 -2.203 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.589 -1.930 -1.276 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 1.226 1.176 3.216 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 0.312 0.135 2.848 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.883 0.546 2.354 0.00 0.00 +0.405 C ATOM 23 N LIG 1 -1.611 -0.564 2.031 0.00 0.00 -0.250 N ATOM 24 H LIG 1 -1.129 -1.434 2.211 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 -1.219 1.713 2.230 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.905 -0.612 1.485 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -3.457 -1.859 1.224 0.00 0.00 +0.066 A ATOM 28 C LIG 1 -4.739 -1.944 0.681 0.00 0.00 +0.165 A ATOM 29 F LIG 1 -5.246 -3.170 0.472 0.00 0.00 -0.202 F ATOM 30 C LIG 1 -5.477 -0.787 0.388 0.00 0.00 +0.157 A ATOM 31 N LIG 1 -4.939 0.428 0.656 0.00 0.00 -0.236 NA ATOM 32 C LIG 1 -3.688 0.496 1.185 0.00 0.00 +0.136 A BRANCH 30 33 ATOM 33 N LIG 1 -6.765 -0.835 -0.141 0.00 0.00 -0.313 N ATOM 34 C LIG 1 -7.487 0.434 -0.233 0.00 0.00 +0.106 C ATOM 35 C LIG 1 -8.971 0.158 -0.463 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -9.225 -0.661 -1.728 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -7.975 -1.377 -2.230 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -7.103 -1.899 -1.089 0.00 0.00 +0.106 C ENDBRANCH 30 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 6