REMARK Name = BDB041619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.072 0.258 0.869 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.911 -0.993 1.211 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.096 -0.704 2.168 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.449 -1.560 2.987 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.831 0.485 1.980 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.267 1.460 1.147 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.815 2.638 0.638 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.824 3.475 0.217 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.738 2.704 0.157 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.965 1.430 0.696 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.270 1.411 2.339 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.252 1.032 1.448 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.032 0.671 1.900 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.279 0.715 3.280 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.276 1.096 4.174 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.992 1.439 3.708 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.641 1.758 1.815 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.330 0.321 -0.057 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.301 0.583 1.289 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.451 -0.179 1.935 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.929 1.095 -0.920 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.078 -1.764 -1.219 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.856 -1.025 -0.407 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.156 -1.511 0.178 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.402 -0.943 -0.340 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 6.666 -1.260 -1.752 0.00 0.00 +0.100 C ATOM 27 C LIG 1 7.775 -0.382 -2.396 0.00 0.00 +0.100 C ATOM 28 N LIG 1 8.764 0.202 -1.463 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 8.047 0.934 -0.389 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.592 0.484 -0.082 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 9.597 -0.875 -0.878 0.00 0.00 +0.108 C ATOM 32 C LIG 1 10.616 -1.402 -1.908 0.00 0.00 +0.181 C ATOM 33 O LIG 1 11.713 -1.174 -0.980 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 10.854 -0.291 -0.205 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -6.167 2.975 0.344 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -7.146 1.986 0.181 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -8.458 2.345 -0.140 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -8.794 3.686 -0.320 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.819 4.673 -0.190 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.506 4.320 0.129 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -3.483 -1.637 0.014 0.00 0.00 -0.299 N ATOM 42 H LIG 1 -4.400 -1.332 -0.287 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -2.691 -2.375 -0.837 0.00 0.00 +0.245 C ATOM 44 O LIG 1 -1.493 -2.554 -0.645 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 -3.349 -2.917 -2.057 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -4.719 -3.214 -2.097 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -5.308 -3.712 -3.273 0.00 0.00 +0.056 A ATOM 48 C LIG 1 -4.497 -3.935 -4.398 0.00 0.00 +0.012 A ATOM 49 C LIG 1 -3.130 -3.659 -4.355 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -2.557 -3.154 -3.188 0.00 0.00 +0.013 A BRANCH 47 51 ATOM 51 C LIG 1 -6.781 -4.040 -3.315 0.00 0.00 +0.417 C ATOM 52 F LIG 1 -7.514 -3.287 -2.445 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -7.035 -5.338 -2.997 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -7.337 -3.834 -4.541 0.00 0.00 -0.166 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 55 ATOM 55 C LIG 1 -5.878 0.774 2.970 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -5.299 1.288 4.284 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12