REMARK Name = BDB064789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.001 -0.555 -0.918 0.00 0.00 +0.032 A ATOM 2 C LIG 1 0.307 0.611 -0.200 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.598 1.107 -0.049 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.671 0.397 -0.615 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.973 0.910 -0.425 0.00 0.00 +0.131 A ATOM 6 C LIG 1 4.140 2.117 0.246 0.00 0.00 +0.066 A ATOM 7 C LIG 1 3.019 2.741 0.752 0.00 0.00 +0.115 A ATOM 8 C LIG 1 2.394 -0.781 -1.333 0.00 0.00 +0.015 A ATOM 9 N LIG 1 1.768 2.254 0.631 0.00 0.00 -0.255 NA ATOM 10 C LIG 1 1.081 -1.240 -1.483 0.00 0.00 +0.024 A ENDROOT BRANCH 1 16 ATOM 11 O LIG 1 -5.912 -1.291 -3.107 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 -5.493 -1.492 -1.970 0.00 0.00 +0.249 C ATOM 13 N LIG 1 -4.144 -1.469 -1.633 0.00 0.00 -0.294 N ATOM 14 C LIG 1 -3.620 -1.444 -0.260 0.00 0.00 +0.127 C ATOM 15 C LIG 1 -2.360 -0.569 -0.136 0.00 0.00 +0.124 C ATOM 16 N LIG 1 -1.300 -1.027 -1.049 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -1.729 -1.672 -2.307 0.00 0.00 +0.124 C ATOM 18 C LIG 1 -3.164 -1.268 -2.701 0.00 0.00 +0.127 C BRANCH 12 19 ATOM 19 C LIG 1 -6.482 -1.715 -0.905 0.00 0.00 +0.072 A ATOM 20 C LIG 1 -6.554 -2.939 -0.249 0.00 0.00 +0.135 A ATOM 21 F LIG 1 -5.730 -3.946 -0.574 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.480 -3.131 0.772 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -8.332 -2.088 1.142 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -8.272 -0.848 0.485 0.00 0.00 -0.041 A ATOM 25 C LIG 1 -7.352 -0.675 -0.560 0.00 0.00 +0.020 A BRANCH 24 26 ATOM 26 C LIG 1 -9.173 0.289 0.910 0.00 0.00 +0.093 C BRANCH 26 27 ATOM 27 C LIG 1 -10.636 0.183 0.492 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -11.561 1.271 0.907 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -12.895 1.159 0.524 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -13.825 2.145 0.878 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -13.415 3.249 1.622 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -12.081 3.368 2.009 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -13.320 -0.010 -0.260 0.00 0.00 +0.272 A ATOM 34 O LIG 1 -14.486 -0.152 -0.611 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 -12.340 -0.920 -0.566 0.00 0.00 -0.242 N ATOM 36 H LIG 1 -12.610 -1.732 -1.114 0.00 0.00 +0.192 HD ATOM 37 C LIG 1 -11.153 2.383 1.655 0.00 0.00 +0.010 A ATOM 38 N LIG 1 -11.032 -0.842 -0.204 0.00 0.00 -0.175 NA ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 12 19 ENDBRANCH 1 16 BRANCH 5 39 ATOM 39 O LIG 1 5.012 0.188 -0.963 0.00 0.00 -0.489 OA BRANCH 39 40 ATOM 40 C LIG 1 6.299 0.338 -0.349 0.00 0.00 +0.252 C BRANCH 40 41 ATOM 41 C LIG 1 7.204 1.204 -1.225 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 N LIG 1 8.403 1.634 -0.519 0.00 0.00 -0.226 N ATOM 43 C LIG 1 8.404 2.854 0.144 0.00 0.00 +0.267 A ATOM 44 O LIG 1 7.455 3.631 0.194 0.00 0.00 -0.266 OA ATOM 45 C LIG 1 9.665 3.221 0.815 0.00 0.00 +0.074 A ATOM 46 C LIG 1 10.690 2.370 0.858 0.00 0.00 +0.035 A ATOM 47 C LIG 1 10.492 1.045 0.226 0.00 0.00 +0.092 A ATOM 48 N LIG 1 9.424 0.714 -0.436 0.00 0.00 -0.168 NA BRANCH 47 49 ATOM 49 C LIG 1 11.605 0.059 0.352 0.00 0.00 +0.002 A ATOM 50 C LIG 1 11.788 -0.884 -0.669 0.00 0.00 +0.010 A ATOM 51 C LIG 1 12.818 -1.827 -0.587 0.00 0.00 +0.013 A ATOM 52 C LIG 1 13.684 -1.844 0.517 0.00 0.00 +0.055 A ATOM 53 C LIG 1 13.479 -0.916 1.550 0.00 0.00 +0.013 A ATOM 54 C LIG 1 12.448 0.027 1.470 0.00 0.00 +0.010 A BRANCH 52 55 ATOM 55 C LIG 1 14.787 -2.872 0.617 0.00 0.00 +0.417 C ATOM 56 F LIG 1 14.395 -3.986 1.293 0.00 0.00 -0.166 F ATOM 57 F LIG 1 15.229 -3.304 -0.598 0.00 0.00 -0.166 F ATOM 58 F LIG 1 15.889 -2.404 1.269 0.00 0.00 -0.166 F ENDBRANCH 52 55 ENDBRANCH 47 49 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10