REMARK Name = BDB057071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.704 1.802 -0.005 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.227 0.714 -0.221 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.497 -0.482 -0.165 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -3.565 0.542 -0.506 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -3.940 -0.360 -0.254 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.077 -0.450 0.244 0.00 0.00 +0.080 C ATOM 7 C LIG 1 0.177 0.215 1.611 0.00 0.00 +0.038 C ATOM 8 C LIG 1 1.102 1.427 1.502 0.00 0.00 +0.086 C ATOM 9 N LIG 1 2.379 1.145 0.834 0.00 0.00 -0.298 NA ATOM 10 C LIG 1 2.264 0.227 -0.309 0.00 0.00 +0.086 C ATOM 11 C LIG 1 0.840 0.107 -0.853 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 3.427 0.738 1.781 0.00 0.00 +0.119 C BRANCH 12 13 ATOM 13 C LIG 1 4.815 0.724 1.173 0.00 0.00 -0.030 A ATOM 14 C LIG 1 5.574 -0.456 1.153 0.00 0.00 +0.054 A ATOM 15 C LIG 1 6.851 -0.461 0.593 0.00 0.00 +0.162 A ATOM 16 O LIG 1 7.516 -1.662 0.589 0.00 0.00 -0.485 OA ATOM 17 C LIG 1 8.643 -1.629 -0.293 0.00 0.00 +0.270 C ATOM 18 C LIG 1 9.443 -0.351 -0.097 0.00 0.00 +0.270 C ATOM 19 O LIG 1 8.660 0.793 -0.455 0.00 0.00 -0.485 OA ATOM 20 C LIG 1 7.398 0.719 0.078 0.00 0.00 +0.162 A ATOM 21 C LIG 1 6.650 1.893 0.083 0.00 0.00 +0.050 A ATOM 22 C LIG 1 5.366 1.897 0.630 0.00 0.00 +0.009 A ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 23 ATOM 23 C LIG 1 -4.517 1.542 -0.787 0.00 0.00 +0.035 A ATOM 24 C LIG 1 -5.865 1.162 -0.783 0.00 0.00 +0.035 A ATOM 25 C LIG 1 -6.882 2.089 -1.076 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -6.528 3.414 -1.364 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -5.188 3.795 -1.379 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.187 2.862 -1.096 0.00 0.00 +0.023 A BRANCH 25 29 ATOM 29 C LIG 1 -8.329 1.670 -1.043 0.00 0.00 +0.417 C ATOM 30 F LIG 1 -8.514 0.368 -1.404 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -9.119 2.399 -1.880 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -8.879 1.795 0.196 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 4 23 BRANCH 3 33 ATOM 33 C LIG 1 -1.941 -1.692 -0.870 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.896 -2.552 -0.071 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -2.761 -2.716 1.315 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.653 -3.521 2.026 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.682 -4.182 1.358 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.817 -4.043 -0.021 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.927 -3.237 -0.733 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 7