REMARK Name = BDB006500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 2.931 -3.262 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.014 1.577 -2.899 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.731 0.536 -2.262 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.119 -0.560 -2.104 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.317 -1.756 -1.505 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.639 -1.833 -1.056 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.504 -0.746 -1.192 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.348 -0.199 -2.633 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.063 0.435 -1.806 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.294 1.093 -3.122 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.463 1.773 -3.752 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.912 -0.803 -0.715 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.141 -1.584 0.400 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -3.344 -1.888 0.939 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.784 -0.153 -1.278 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.445 -1.601 1.050 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -5.612 -2.889 1.855 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.641 -0.377 1.946 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -6.855 0.359 1.946 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -6.973 1.487 2.782 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -5.926 1.863 3.613 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.064 2.935 4.404 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.745 1.141 3.641 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.603 0.025 2.816 0.00 0.00 +0.009 A BRANCH 19 25 ATOM 25 C LIG 1 -8.037 -0.021 1.078 0.00 0.00 +0.418 C ATOM 26 F LIG 1 -9.180 0.650 1.404 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -8.358 -1.342 1.185 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.835 0.217 -0.243 0.00 0.00 -0.166 F ENDBRANCH 19 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 2.513 -1.083 -2.711 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 3.583 -0.753 -1.697 0.00 0.00 -0.028 A ATOM 31 C LIG 1 4.924 -0.689 -2.097 0.00 0.00 +0.006 A ATOM 32 C LIG 1 5.935 -0.414 -1.170 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.639 -0.203 0.185 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.296 -0.283 0.582 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.283 -0.560 -0.342 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 6.703 0.091 1.159 0.00 0.00 -0.018 A ATOM 37 C LIG 1 6.635 1.227 1.983 0.00 0.00 +0.008 A ATOM 38 C LIG 1 7.644 1.508 2.908 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.740 0.657 3.025 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.827 -0.474 2.217 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.817 -0.754 1.292 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7