REMARK Name = BDB057925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.709 -3.621 -0.981 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.239 -2.209 -1.048 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.840 -1.080 -0.409 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.073 0.044 -0.724 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.392 1.321 -0.229 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.517 1.454 0.590 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.312 0.351 0.903 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.964 -0.386 -1.535 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.972 -0.922 0.421 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.866 -1.749 -1.749 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.838 -2.513 -2.583 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.501 0.562 1.774 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.558 -0.303 1.574 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.570 -0.835 0.715 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.515 1.479 2.587 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.841 -0.089 2.224 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.428 -1.431 2.669 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.751 0.709 1.302 0.00 0.00 -0.027 A ATOM 19 C LIG 1 7.544 0.109 0.310 0.00 0.00 +0.017 A ATOM 20 C LIG 1 8.359 0.881 -0.538 0.00 0.00 +0.055 A ATOM 21 C LIG 1 8.353 2.277 -0.403 0.00 0.00 +0.012 A ATOM 22 C LIG 1 7.558 2.887 0.564 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.762 2.110 1.406 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 9.191 0.217 -1.608 0.00 0.00 +0.417 C ATOM 25 F LIG 1 8.486 0.005 -2.754 0.00 0.00 -0.166 F ATOM 26 F LIG 1 9.664 -1.004 -1.230 0.00 0.00 -0.166 F ATOM 27 F LIG 1 10.286 0.942 -1.970 0.00 0.00 -0.166 F ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -1.979 0.492 -2.122 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -3.323 0.377 -1.444 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -4.474 0.134 -2.207 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.731 0.057 -1.599 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.872 0.235 -0.215 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -4.721 0.483 0.544 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.463 0.559 -0.062 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -7.190 0.138 0.427 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -8.194 1.121 0.305 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -9.447 0.934 0.917 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -9.712 -0.220 1.654 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.729 -1.195 1.787 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -7.484 -1.017 1.181 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 -7.949 2.390 -0.428 0.00 0.00 +0.337 C ATOM 42 O LIG 1 -6.909 3.012 -0.517 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 -9.066 2.826 -1.044 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -8.772 3.647 -1.492 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9