REMARK Name = BDB051236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.570 0.550 0.019 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -4.158 -0.480 0.869 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.900 -1.112 0.721 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.529 -2.257 1.675 0.00 0.00 -0.007 C ATOM 5 C LIG 1 -1.293 -3.010 1.149 0.00 0.00 +0.030 C ATOM 6 C LIG 1 -0.227 -2.038 0.684 0.00 0.00 +0.106 C ATOM 7 N LIG 1 -0.738 -1.246 -0.436 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.664 -3.298 1.802 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -2.242 -1.673 3.075 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.999 -0.664 -0.279 0.00 0.00 +0.034 A ATOM 11 C LIG 1 -2.449 0.365 -1.129 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.705 0.968 -0.986 0.00 0.00 +0.012 A ENDROOT BRANCH 1 14 ATOM 13 N LIG 1 -6.493 1.052 1.385 0.00 0.00 -0.084 NA ATOM 14 C LIG 1 -5.919 1.176 0.220 0.00 0.00 +0.117 C BRANCH 14 15 ATOM 15 C LIG 1 -6.532 1.902 -0.924 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.911 1.195 -2.070 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -7.462 1.884 -3.150 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -7.632 3.268 -3.082 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.257 3.969 -1.934 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.705 3.287 -0.850 0.00 0.00 +0.010 A ENDBRANCH 14 15 BRANCH 13 22 ATOM 21 C LIG 1 -8.318 1.440 2.713 0.00 0.00 +0.313 C ATOM 22 O LIG 1 -7.764 1.643 1.420 0.00 0.00 -0.397 OA ENDBRANCH 13 22 ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 0.290 -0.681 -1.331 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 0.990 0.557 -0.744 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 1.899 0.224 0.311 0.00 0.00 -0.490 OA BRANCH 25 26 ATOM 26 C LIG 1 3.153 -0.216 0.002 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.926 -0.573 1.109 0.00 0.00 +0.046 A ATOM 28 C LIG 1 5.230 -1.046 0.950 0.00 0.00 +0.007 A ATOM 29 C LIG 1 5.785 -1.165 -0.328 0.00 0.00 -0.044 A ATOM 30 C LIG 1 5.009 -0.808 -1.438 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.701 -0.336 -1.274 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 7.205 -1.648 -0.505 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 8.244 -0.567 -0.176 0.00 0.00 +0.231 C BRANCH 33 34 ATOM 34 C LIG 1 9.619 -1.235 -0.116 0.00 0.00 +0.334 C ATOM 35 O LIG 1 9.941 -2.089 0.696 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 10.457 -0.787 -1.085 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 9.982 -0.117 -1.629 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 8.283 0.424 -1.229 0.00 0.00 -0.356 OA BRANCH 38 39 ATOM 39 C LIG 1 7.679 1.683 -0.856 0.00 0.00 +0.274 C BRANCH 39 40 ATOM 40 C LIG 1 8.587 2.600 -0.036 0.00 0.00 +0.413 C ATOM 41 F LIG 1 8.869 2.064 1.171 0.00 0.00 -0.168 F ATOM 42 F LIG 1 8.000 3.798 0.171 0.00 0.00 -0.168 F ATOM 43 F LIG 1 9.757 2.817 -0.677 0.00 0.00 -0.168 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 14