REMARK Name = BDB045169 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.480 1.891 1.520 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.127 1.803 1.188 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.468 2.739 0.322 0.00 0.00 -0.039 A ATOM 4 C LIG 1 -0.326 3.776 -0.194 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.675 3.870 0.139 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -2.246 2.933 0.995 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.933 2.695 -0.035 0.00 0.00 +0.052 C ATOM 8 C LIG 1 2.888 3.370 0.967 0.00 0.00 +0.124 C ATOM 9 C LIG 1 4.261 2.875 0.500 0.00 0.00 +0.126 C ATOM 10 N LIG 1 4.004 1.608 -0.162 0.00 0.00 -0.266 N ATOM 11 C LIG 1 5.020 0.747 -0.507 0.00 0.00 +0.408 C ATOM 12 O LIG 1 6.205 1.035 -0.388 0.00 0.00 -0.226 OA ATOM 13 C LIG 1 2.583 1.323 -0.259 0.00 0.00 +0.120 C BRANCH 8 14 ATOM 14 C LIG 1 2.647 2.964 2.407 0.00 0.00 +0.310 C ATOM 15 O LIG 1 3.178 2.018 2.969 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 1.747 3.748 3.043 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 1.291 4.397 2.473 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 11 18 ATOM 18 O LIG 1 4.527 -0.454 -1.008 0.00 0.00 -0.411 OA BRANCH 18 19 ATOM 19 C LIG 1 5.468 -1.444 -1.321 0.00 0.00 +0.133 A ATOM 20 C LIG 1 6.333 -1.958 -0.354 0.00 0.00 +0.046 A ATOM 21 C LIG 1 7.211 -2.986 -0.699 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.205 -3.503 -1.996 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.319 -2.997 -2.950 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.442 -1.967 -2.612 0.00 0.00 +0.046 A ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.165 1.048 2.349 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.564 -0.184 2.748 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 -1.572 -1.241 1.641 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 -3.966 -3.066 3.179 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -3.891 -2.391 1.872 0.00 0.00 +0.126 A ATOM 30 C LIG 1 -2.942 -1.637 1.214 0.00 0.00 +0.086 A ATOM 31 N LIG 1 -3.430 -1.257 -0.016 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 -4.646 -1.766 -0.056 0.00 0.00 +0.228 A ATOM 33 O LIG 1 -4.988 -2.479 1.064 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 -5.652 -1.661 -1.108 0.00 0.00 +0.037 A ATOM 35 C LIG 1 -5.398 -0.858 -2.231 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.344 -0.730 -3.251 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.558 -1.408 -3.162 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.825 -2.212 -2.056 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.878 -2.338 -1.035 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10