REMARK Name = BDB006505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.901 -3.813 0.800 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.189 -2.536 1.085 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.632 -1.219 0.744 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.335 -0.319 1.192 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.209 1.068 1.000 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.932 1.544 0.346 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.924 0.668 -0.096 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.340 -1.062 1.788 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.775 -0.716 0.084 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.030 -2.408 1.736 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.912 -3.469 2.302 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.118 1.241 -0.779 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.286 0.512 -0.670 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.328 -0.174 0.071 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.042 2.318 -1.358 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.554 1.037 -1.162 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -5.603 1.074 -2.694 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.703 0.207 -0.619 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -7.718 0.816 0.130 0.00 0.00 +0.147 A ATOM 20 F LIG 1 -7.662 2.138 0.360 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -8.783 0.070 0.638 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -10.024 0.828 1.560 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -8.850 -1.302 0.401 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -7.851 -1.926 -0.346 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.785 -1.177 -0.853 0.00 0.00 +0.008 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 2.523 -0.480 2.426 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 3.539 0.056 1.444 0.00 0.00 -0.028 A ATOM 28 C LIG 1 4.186 1.270 1.713 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.154 1.775 0.838 0.00 0.00 +0.009 A ATOM 30 C LIG 1 5.513 1.079 -0.326 0.00 0.00 -0.018 A ATOM 31 C LIG 1 4.874 -0.143 -0.582 0.00 0.00 +0.009 A ATOM 32 C LIG 1 3.906 -0.651 0.291 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 6.529 1.613 -1.246 0.00 0.00 -0.018 A ATOM 34 C LIG 1 6.410 2.905 -1.785 0.00 0.00 +0.008 A ATOM 35 C LIG 1 7.374 3.413 -2.660 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.476 2.638 -3.010 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.614 1.354 -2.487 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.648 0.847 -1.614 0.00 0.00 +0.008 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6