REMARK Name = BDB062730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.878 -0.555 -0.296 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.551 -1.017 -0.377 0.00 0.00 -0.026 A ATOM 3 C LIG 1 -0.101 -2.311 0.248 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.371 -2.227 0.631 0.00 0.00 +0.113 C ATOM 5 N LIG 1 2.203 -1.826 -0.499 0.00 0.00 -0.289 N ATOM 6 C LIG 1 1.799 -0.728 -1.260 0.00 0.00 +0.247 C ATOM 7 O LIG 1 2.526 -0.129 -2.047 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.388 -0.260 -1.098 0.00 0.00 +0.041 A ATOM 9 C LIG 1 0.018 0.960 -1.687 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -1.287 1.450 -1.567 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.232 0.672 -0.882 0.00 0.00 +0.014 A ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -4.401 -2.835 0.849 0.00 0.00 -0.271 N ATOM 13 N LIG 1 -4.505 -1.978 1.879 0.00 0.00 -0.167 NA ATOM 14 C LIG 1 -3.599 -1.014 1.613 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -2.909 -1.298 0.399 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -3.457 -2.473 -0.066 0.00 0.00 +0.117 A BRANCH 14 17 ATOM 17 C LIG 1 -3.380 0.180 2.503 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -3.855 1.319 1.931 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -2.057 0.387 2.749 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.982 0.071 3.717 0.00 0.00 -0.164 F ENDBRANCH 14 17 BRANCH 12 22 ATOM 21 C LIG 1 -6.663 -3.676 0.347 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -5.253 -4.009 0.800 0.00 0.00 +0.140 C ENDBRANCH 12 22 ENDBRANCH 1 15 BRANCH 5 23 ATOM 23 C LIG 1 3.634 -2.196 -0.422 0.00 0.00 +0.122 C ATOM 24 C LIG 1 4.286 -2.468 -1.783 0.00 0.00 +0.035 C BRANCH 23 25 ATOM 25 C LIG 1 4.424 -1.255 0.483 0.00 0.00 +0.065 A ATOM 26 N LIG 1 4.556 -1.641 1.780 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 5.190 -0.797 2.622 0.00 0.00 +0.114 A ATOM 28 C LIG 1 5.696 0.430 2.242 0.00 0.00 +0.065 A ATOM 29 C LIG 1 5.559 0.819 0.916 0.00 0.00 +0.123 A ATOM 30 C LIG 1 4.919 -0.034 0.022 0.00 0.00 +0.070 A BRANCH 29 31 ATOM 31 O LIG 1 6.071 2.053 0.622 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 5.949 2.494 -0.726 0.00 0.00 +0.277 C ENDBRANCH 29 31 ENDBRANCH 23 25 ENDBRANCH 5 23 BRANCH 10 33 ATOM 33 C LIG 1 -1.663 2.775 -2.182 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -2.162 3.721 -1.195 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -1.429 4.410 -0.255 0.00 0.00 +0.107 A ATOM 36 C LIG 1 0.037 4.268 -0.064 0.00 0.00 +0.086 C ATOM 37 N LIG 1 -2.214 5.202 0.450 0.00 0.00 -0.241 NA ATOM 38 C LIG 1 -3.474 5.034 -0.055 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -3.465 4.131 -1.089 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 10 33 TORSDOF 8