REMARK Name = BDB064866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.312 0.616 0.058 0.00 0.00 +0.000 N ATOM 2 H LIG 1 1.306 0.970 1.040 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 2.556 0.211 -0.537 0.00 0.00 +0.000 C ATOM 4 O LIG 1 2.551 -0.474 -1.596 0.00 0.00 +0.000 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.850 0.553 0.099 0.00 0.00 +0.000 A ATOM 6 C LIG 1 4.026 1.762 0.801 0.00 0.00 +0.000 A ATOM 7 F LIG 1 3.033 2.683 0.873 0.00 0.00 +0.000 F ATOM 8 C LIG 1 5.255 2.054 1.397 0.00 0.00 +0.000 A ATOM 9 C LIG 1 6.322 1.162 1.287 0.00 0.00 +0.000 A ATOM 10 C LIG 1 6.179 -0.029 0.559 0.00 0.00 +0.000 A ATOM 11 C LIG 1 4.937 -0.332 -0.021 0.00 0.00 +0.000 A BRANCH 10 12 ATOM 12 C LIG 1 7.339 -0.985 0.433 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 8.539 -0.314 -0.195 0.00 0.00 +0.000 A ATOM 14 C LIG 1 8.613 0.021 -1.567 0.00 0.00 +0.000 A ATOM 15 C LIG 1 9.766 0.695 -2.039 0.00 0.00 +0.000 A ATOM 16 C LIG 1 9.861 1.048 -3.399 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.830 0.731 -4.283 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.699 0.059 -3.826 0.00 0.00 +0.000 A ATOM 19 C LIG 1 10.796 0.993 -1.134 0.00 0.00 +0.000 A ATOM 20 O LIG 1 11.838 1.590 -1.515 0.00 0.00 +0.000 OA ATOM 21 N LIG 1 10.669 0.632 0.170 0.00 0.00 +0.000 N ATOM 22 H LIG 1 11.435 0.851 0.845 0.00 0.00 +0.000 HD ATOM 23 C LIG 1 7.586 -0.295 -2.480 0.00 0.00 +0.000 A ATOM 24 N LIG 1 9.582 0.006 0.616 0.00 0.00 +0.000 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 0.027 0.490 -0.628 0.00 0.00 +0.000 C BRANCH 25 28 ATOM 26 N LIG 1 -1.812 -0.122 1.018 0.00 0.00 +0.000 N ATOM 27 H LIG 1 -1.889 0.897 1.243 0.00 0.00 +0.000 HD ATOM 28 C LIG 1 -0.816 -0.533 0.067 0.00 0.00 +0.000 C ATOM 29 O LIG 1 -0.618 -1.755 -0.168 0.00 0.00 +0.000 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.679 -1.064 1.733 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 B LIG 1 -4.216 -0.677 1.471 0.00 0.00 +0.000 B ATOM 32 O LIG 1 -4.954 -1.380 0.430 0.00 0.00 +0.000 OA ATOM 33 C LIG 1 -5.219 -0.345 -0.485 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.029 1.027 0.312 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.328 1.927 0.409 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -7.579 1.261 -0.235 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -7.269 0.765 -1.661 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -8.560 0.445 -2.460 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -6.369 1.654 -2.556 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -7.590 -0.194 0.242 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.227 -0.514 -1.665 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -6.699 -0.508 -0.976 0.00 0.00 +0.000 C ATOM 43 O LIG 1 -4.622 0.707 1.617 0.00 0.00 +0.000 OA ENDBRANCH 30 31 BRANCH 30 44 ATOM 44 C LIG 1 -2.328 -1.029 3.235 0.00 0.00 +0.000 C BRANCH 44 46 ATOM 45 C LIG 1 -2.826 -1.792 5.588 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.079 -2.073 4.101 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.656 -3.512 3.765 0.00 0.00 +0.000 C ENDBRANCH 44 46 ENDBRANCH 30 44 ENDBRANCH 26 30 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 9