REMARK Name = BDB047850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.490 -0.236 -0.858 0.00 0.00 -0.044 A ATOM 2 C LIG 1 2.981 0.930 -0.260 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.743 0.894 0.413 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.985 1.870 1.112 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.156 1.260 1.575 0.00 0.00 +0.087 A ATOM 6 N LIG 1 -0.136 -0.051 1.162 0.00 0.00 -0.341 N ATOM 7 C LIG 1 1.031 -0.308 0.465 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.520 -1.479 -0.136 0.00 0.00 +0.026 A ATOM 9 C LIG 1 2.752 -1.421 -0.795 0.00 0.00 +0.006 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 4.844 -0.212 -1.528 0.00 0.00 +0.078 C BRANCH 10 11 ATOM 11 C LIG 1 6.017 -0.127 -0.536 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 C LIG 1 6.234 -1.506 0.121 0.00 0.00 +0.334 C ATOM 13 O LIG 1 7.120 -2.293 -0.180 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 5.358 -1.784 1.119 0.00 0.00 -0.479 OA ATOM 15 H LIG 1 4.662 -1.110 1.256 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 7.139 0.349 -1.287 0.00 0.00 -0.365 OA BRANCH 16 18 ATOM 17 C LIG 1 9.358 1.217 -1.374 0.00 0.00 +0.034 C ATOM 18 C LIG 1 8.254 0.704 -0.471 0.00 0.00 +0.157 C ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 19 ATOM 19 C LIG 1 -1.190 -1.015 1.462 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 -2.425 -0.735 0.684 0.00 0.00 +0.102 A ATOM 21 C LIG 1 -2.622 -0.657 -0.681 0.00 0.00 +0.127 A ATOM 22 C LIG 1 -1.759 -0.787 -1.869 0.00 0.00 +0.088 C ATOM 23 O LIG 1 -3.942 -0.385 -0.901 0.00 0.00 -0.440 OA ATOM 24 C LIG 1 -4.493 -0.314 0.351 0.00 0.00 +0.228 A ATOM 25 N LIG 1 -3.630 -0.524 1.327 0.00 0.00 -0.212 NA BRANCH 24 26 ATOM 26 C LIG 1 -5.923 -0.028 0.429 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -6.705 0.174 -0.718 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -8.074 0.446 -0.613 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -8.692 0.530 0.643 0.00 0.00 +0.055 A ATOM 30 C LIG 1 -7.915 0.321 1.791 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -6.547 0.048 1.683 0.00 0.00 +0.014 A BRANCH 29 32 ATOM 32 C LIG 1 -10.172 0.802 0.754 0.00 0.00 +0.417 C ATOM 33 F LIG 1 -10.514 1.442 1.907 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -10.911 -0.341 0.728 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -10.650 1.580 -0.257 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 19 20 ENDBRANCH 6 19 TORSDOF 10