REMARK Name = BDB064869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.183 2.378 -0.450 0.00 0.00 +0.000 N ATOM 2 H LIG 1 -0.541 3.113 -1.101 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 1.063 1.756 -0.797 0.00 0.00 +0.000 C ATOM 4 O LIG 1 1.499 1.875 -1.973 0.00 0.00 +0.000 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.852 0.980 0.183 0.00 0.00 +0.000 A ATOM 6 C LIG 1 2.094 1.479 1.475 0.00 0.00 +0.000 A ATOM 7 F LIG 1 1.636 2.702 1.842 0.00 0.00 +0.000 F ATOM 8 C LIG 1 2.838 0.729 2.388 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.361 -0.512 2.019 0.00 0.00 +0.000 A ATOM 10 C LIG 1 3.159 -1.009 0.721 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.395 -0.260 -0.189 0.00 0.00 +0.000 A BRANCH 10 12 ATOM 12 C LIG 1 3.722 -2.352 0.325 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 5.222 -2.396 0.495 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.121 -1.715 -0.359 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.508 -1.796 -0.083 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.425 -1.120 -0.911 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.975 -0.378 -2.003 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.611 -0.303 -2.284 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.940 -2.555 1.017 0.00 0.00 +0.000 A ATOM 20 O LIG 1 9.167 -2.653 1.295 0.00 0.00 +0.000 OA ATOM 21 N LIG 1 7.025 -3.194 1.791 0.00 0.00 +0.000 N ATOM 22 H LIG 1 7.344 -3.761 2.608 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 5.688 -0.966 -1.473 0.00 0.00 +0.000 A ATOM 24 N LIG 1 5.720 -3.113 1.538 0.00 0.00 +0.000 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.127 1.798 0.516 0.00 0.00 +0.000 C BRANCH 25 28 ATOM 26 N LIG 1 -2.961 0.033 0.523 0.00 0.00 +0.000 N ATOM 27 H LIG 1 -2.759 -0.105 1.540 0.00 0.00 +0.000 HD ATOM 28 C LIG 1 -2.206 1.020 -0.195 0.00 0.00 +0.000 C ATOM 29 O LIG 1 -2.475 1.274 -1.402 0.00 0.00 +0.000 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.029 -0.762 -0.088 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 C LIG 1 -3.774 -2.265 0.181 0.00 0.00 +0.000 C BRANCH 31 33 ATOM 32 C LIG 1 -3.845 -4.641 -0.670 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.374 -3.216 -0.885 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.910 -3.226 -0.865 0.00 0.00 +0.000 C ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 B LIG 1 -5.430 -0.256 0.505 0.00 0.00 +0.000 B BRANCH 35 36 ATOM 36 O LIG 1 -6.412 0.371 -0.377 0.00 0.00 +0.000 OA ATOM 37 H LIG 1 -6.177 1.333 -0.372 0.00 0.00 +0.000 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 O LIG 1 -5.705 -0.359 1.937 0.00 0.00 +0.000 OA ATOM 39 H LIG 1 -6.162 -1.231 2.043 0.00 0.00 +0.000 HD ENDBRANCH 35 38 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 28 BRANCH 25 40 ATOM 40 C LIG 1 -1.717 2.888 1.434 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 -2.584 3.885 0.702 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.956 3.635 0.527 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.761 4.558 -0.148 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.205 5.741 -0.643 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.844 6.004 -0.460 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.036 5.083 0.214 0.00 0.00 +0.000 A ENDBRANCH 40 41 ENDBRANCH 25 40 ENDBRANCH 1 25 TORSDOF 13