REMARK Name = BDB010823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.740 -0.536 0.633 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.017 0.524 0.083 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.320 1.819 0.464 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.571 2.728 -0.211 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 0.246 2.038 -0.993 0.00 0.00 +0.158 A ATOM 6 N LIG 1 -2.251 2.154 1.368 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.857 1.078 1.884 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.050 0.672 -0.787 0.00 0.00 -0.320 N ATOM 9 N LIG 1 -2.652 -0.214 1.571 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.887 1.366 2.907 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.127 2.641 3.256 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.676 3.465 2.893 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.091 2.616 4.184 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.577 3.587 4.741 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.446 1.308 4.407 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.625 0.513 3.542 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.557 -1.863 0.264 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.488 -1.968 -0.741 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -1.676 -4.209 0.815 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.429 -2.878 0.875 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -3.798 -2.928 0.170 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -3.908 -3.451 -1.287 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -4.485 -4.766 -0.738 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -4.808 -4.033 0.576 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 1.204 2.695 -1.993 0.00 0.00 +0.244 C BRANCH 25 26 ATOM 26 C LIG 1 1.747 4.035 -1.457 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.514 5.271 -2.084 0.00 0.00 +0.007 A ATOM 28 C LIG 1 2.049 6.454 -1.564 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.826 6.428 -0.409 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.067 5.219 0.234 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.534 4.037 -0.283 0.00 0.00 +0.007 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 0.483 2.775 -3.376 0.00 0.00 +0.430 C ATOM 33 F LIG 1 1.324 3.248 -4.335 0.00 0.00 -0.167 F ATOM 34 F LIG 1 0.078 1.548 -3.801 0.00 0.00 -0.167 F ATOM 35 F LIG 1 -0.611 3.570 -3.375 0.00 0.00 -0.167 F ENDBRANCH 25 32 BRANCH 25 36 ATOM 36 O LIG 1 2.377 1.849 -2.111 0.00 0.00 -0.369 OA ATOM 37 H LIG 1 3.079 2.406 -2.497 0.00 0.00 +0.212 HD ENDBRANCH 25 36 ENDBRANCH 5 25 BRANCH 8 38 ATOM 38 C LIG 1 0.846 -0.409 -1.349 0.00 0.00 +0.127 C BRANCH 38 39 ATOM 39 C LIG 1 2.112 -0.759 -0.538 0.00 0.00 +0.009 C ATOM 40 C LIG 1 3.068 -1.599 -1.409 0.00 0.00 +0.005 C ATOM 41 C LIG 1 3.917 -2.600 -0.623 0.00 0.00 +0.003 C ATOM 42 C LIG 1 4.316 -2.105 0.769 0.00 0.00 -0.014 C ATOM 43 C LIG 1 5.326 -0.956 0.687 0.00 0.00 +0.007 C ATOM 44 C LIG 1 3.083 -1.717 1.603 0.00 0.00 +0.003 C ATOM 45 C LIG 1 1.812 -1.477 0.781 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 10