REMARK Name = BDB010779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.147 -1.495 -0.699 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.758 -1.416 -0.771 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.061 -2.266 -1.614 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.276 -2.016 -1.587 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 1.445 -1.033 -0.724 0.00 0.00 +0.119 A ATOM 6 N LIG 1 -0.625 -3.217 -2.374 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.961 -3.255 -2.213 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.229 -0.670 -0.163 0.00 0.00 -0.319 N ATOM 9 N LIG 1 -2.726 -2.464 -1.434 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.769 -0.386 -0.391 0.00 0.00 +0.090 C ATOM 11 C LIG 1 3.944 -1.350 -0.570 0.00 0.00 +0.057 C ATOM 12 C LIG 1 4.369 -1.087 -2.013 0.00 0.00 +0.168 C ATOM 13 O LIG 1 4.083 0.289 -2.299 0.00 0.00 -0.378 OA ATOM 14 C LIG 1 3.092 0.747 -1.367 0.00 0.00 +0.171 C BRANCH 11 15 ATOM 15 C LIG 1 5.015 -1.093 0.483 0.00 0.00 -0.041 A ATOM 16 C LIG 1 4.996 -1.855 1.664 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.938 -1.639 2.671 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.910 -0.655 2.516 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.940 0.113 1.355 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.999 -0.102 0.346 0.00 0.00 +0.004 A ENDBRANCH 11 15 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.922 -0.640 0.072 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.570 0.308 0.111 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.825 0.071 -1.310 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.381 -0.708 -0.070 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -5.019 -0.077 1.172 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.832 -0.848 2.509 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.258 -0.397 2.885 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -6.545 -0.294 1.373 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.656 -4.310 -3.030 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -3.857 -4.523 -3.053 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -1.760 -5.024 -3.769 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -0.846 -4.689 -3.609 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.051 0.258 0.947 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 C LIG 1 0.175 1.705 0.531 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.898 2.591 1.344 0.00 0.00 +0.006 A ATOM 36 C LIG 1 1.018 3.940 1.002 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.403 4.441 -0.152 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.326 3.560 -0.963 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.447 2.210 -0.621 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 0.552 5.895 -0.533 0.00 0.00 +0.417 C ATOM 41 F LIG 1 1.661 6.120 -1.288 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.658 6.719 0.546 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.500 6.367 -1.259 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10