REMARK Name = BDB047861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.143 0.381 -0.490 0.00 0.00 -0.044 A ATOM 2 C LIG 1 2.536 -0.883 -0.401 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.233 -1.005 0.123 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.369 -2.112 0.344 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.796 -1.630 0.889 0.00 0.00 +0.087 A ATOM 6 N LIG 1 -0.685 -0.263 0.993 0.00 0.00 -0.341 N ATOM 7 C LIG 1 0.560 0.144 0.548 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.153 1.414 0.472 0.00 0.00 +0.026 A ATOM 9 C LIG 1 2.447 1.510 -0.051 0.00 0.00 +0.006 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 4.549 0.506 -1.031 0.00 0.00 +0.078 C BRANCH 10 11 ATOM 11 C LIG 1 5.621 0.214 0.028 0.00 0.00 +0.230 C BRANCH 11 12 ATOM 12 C LIG 1 5.893 1.434 0.906 0.00 0.00 +0.334 C ATOM 13 O LIG 1 5.491 2.577 0.752 0.00 0.00 -0.248 OA BRANCH 12 14 ATOM 14 O LIG 1 6.683 1.140 1.965 0.00 0.00 -0.479 OA ATOM 15 H LIG 1 6.811 2.004 2.408 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 O LIG 1 6.846 -0.137 -0.634 0.00 0.00 -0.365 OA BRANCH 16 17 ATOM 17 C LIG 1 7.045 -1.543 -0.761 0.00 0.00 +0.160 C BRANCH 17 19 ATOM 18 C LIG 1 9.025 -1.545 0.818 0.00 0.00 +0.006 C ATOM 19 C LIG 1 7.662 -2.143 0.501 0.00 0.00 +0.025 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 20 ATOM 20 C LIG 1 -1.732 0.600 1.528 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 -2.877 0.719 0.587 0.00 0.00 +0.102 A ATOM 22 C LIG 1 -2.913 1.161 -0.721 0.00 0.00 +0.127 A ATOM 23 C LIG 1 -1.912 1.650 -1.686 0.00 0.00 +0.088 C ATOM 24 O LIG 1 -4.207 1.088 -1.154 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 -4.904 0.605 -0.078 0.00 0.00 +0.228 A ATOM 26 N LIG 1 -4.156 0.381 0.986 0.00 0.00 -0.212 NA BRANCH 25 27 ATOM 27 C LIG 1 -6.342 0.415 -0.253 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -6.987 0.695 -1.466 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -8.366 0.501 -1.605 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -9.132 0.019 -0.534 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -8.491 -0.255 0.682 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -7.112 -0.062 0.818 0.00 0.00 +0.014 A BRANCH 30 33 ATOM 33 C LIG 1 -10.621 -0.171 -0.691 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -10.953 -0.785 -1.861 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -11.296 1.012 -0.685 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -11.180 -0.925 0.296 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 6 20 TORSDOF 11