REMARK Name = BDB030408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.668 1.298 -0.641 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.525 1.777 0.348 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.375 3.032 0.800 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.529 0.974 0.889 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.276 1.493 1.877 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.723 -0.350 0.465 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.852 -0.837 -0.542 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.833 -0.023 -1.076 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.982 -2.242 -1.023 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.419 -3.129 -0.299 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.624 -2.505 -2.317 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.829 -3.438 -2.654 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.510 -1.780 -3.011 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.762 -1.170 0.959 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.557 -2.176 0.881 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.056 -0.916 1.450 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.696 -1.902 2.221 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.073 -3.072 2.441 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.963 -1.716 2.768 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.620 -0.511 2.551 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -10.510 -0.202 3.355 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -8.015 0.491 1.793 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.740 0.287 1.249 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.561 2.164 -1.186 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.878 0.848 -0.183 0.00 0.00 +0.083 A ATOM 26 C LIG 1 1.671 1.031 -0.866 0.00 0.00 +0.149 A ATOM 27 F LIG 1 1.397 0.257 -1.929 0.00 0.00 -0.203 F ATOM 28 C LIG 1 0.743 1.991 -0.452 0.00 0.00 -0.006 A ATOM 29 C LIG 1 1.046 2.769 0.675 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.258 2.599 1.352 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.180 1.645 0.918 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 3.843 -0.094 -0.671 0.00 0.00 -0.218 N ATOM 33 H LIG 1 3.410 -0.911 -1.113 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 4.980 0.516 -1.773 0.00 0.00 +0.043 S ATOM 35 O LIG 1 5.119 -0.503 -2.789 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 4.624 1.873 -2.130 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 6.470 0.577 -0.785 0.00 0.00 +0.191 C BRANCH 37 39 ATOM 38 C LIG 1 6.276 -1.715 0.362 0.00 0.00 +0.009 C ATOM 39 C LIG 1 7.159 -0.742 -0.414 0.00 0.00 +0.006 C ATOM 40 C LIG 1 7.817 -1.439 -1.605 0.00 0.00 +0.009 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9