REMARK Name = BDB000313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.035 -0.744 0.552 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.090 0.298 0.632 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.288 0.043 0.736 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.254 1.086 0.772 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -2.613 0.781 0.866 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.954 -0.694 1.221 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -2.005 -1.694 0.852 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -3.058 -0.757 2.759 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.486 1.646 0.751 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.704 -1.292 0.770 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.220 -2.336 0.684 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.582 -2.066 0.579 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -4.250 -1.103 0.499 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.496 -1.197 1.140 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -6.639 -1.558 0.424 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -7.812 -1.643 1.065 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -6.586 -1.829 -0.934 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -5.364 -1.731 -1.579 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -5.289 -1.986 -2.892 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.209 -1.372 -0.886 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 4.108 -0.174 -0.761 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.469 -0.441 0.449 0.00 0.00 +0.043 A ATOM 23 C LIG 1 4.298 -0.386 1.574 0.00 0.00 +0.129 A ATOM 24 N LIG 1 5.603 -0.090 1.508 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 6.112 0.166 0.306 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.426 0.117 -0.835 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 3.795 -0.638 2.864 0.00 0.00 -0.343 N ATOM 28 H LIG 1 3.392 -1.570 2.898 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 3.054 0.023 3.076 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 7.457 0.460 0.230 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.812 0.207 -0.681 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 7.930 0.081 1.039 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 3.487 -1.593 -2.736 0.00 0.00 +0.010 C ATOM 34 C LIG 1 3.396 -0.218 -2.092 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -0.890 2.484 0.544 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 C LIG 1 -0.785 2.813 -0.946 0.00 0.00 +0.034 C BRANCH 36 37 ATOM 37 C LIG 1 -0.512 4.300 -1.165 0.00 0.00 +0.120 C BRANCH 37 38 ATOM 38 C LIG 1 -0.358 4.599 -2.595 0.00 0.00 +0.063 C ATOM 39 N LIG 1 -0.225 4.828 -3.724 0.00 0.00 -0.197 NA ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9