REMARK Name = BDB006563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.762 -3.692 0.564 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.861 -2.599 0.102 0.00 0.00 -0.022 A ATOM 3 C LIG 1 2.124 -1.195 0.161 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.015 -0.532 -0.367 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.957 0.871 -0.440 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.052 1.606 0.024 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.180 0.970 0.542 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.099 -1.504 -0.737 0.00 0.00 -0.339 N ATOM 9 C LIG 1 3.217 -0.431 0.629 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.609 -2.762 -0.473 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.136 -4.021 -0.762 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.312 1.816 1.018 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.559 1.227 1.019 0.00 0.00 -0.305 N ATOM 14 H LIG 1 5.688 0.373 0.494 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.115 2.980 1.349 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.759 1.975 1.358 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.834 2.285 2.857 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.982 1.210 0.879 0.00 0.00 -0.027 A ATOM 19 C LIG 1 8.737 1.700 -0.201 0.00 0.00 +0.009 A ATOM 20 C LIG 1 9.862 1.010 -0.682 0.00 0.00 -0.044 A ATOM 21 C LIG 1 10.223 -0.196 -0.064 0.00 0.00 +0.004 A ATOM 22 C LIG 1 9.479 -0.700 1.002 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.364 -0.005 1.469 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 10.657 1.578 -1.845 0.00 0.00 +0.013 C ATOM 25 C LIG 1 12.097 1.899 -1.437 0.00 0.00 +0.012 C ATOM 26 C LIG 1 10.629 0.644 -3.057 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -1.192 -1.229 -1.371 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.361 -1.419 -0.432 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -2.457 -0.700 0.767 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.558 -0.866 1.613 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.596 -1.748 1.280 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -4.496 -2.467 0.079 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.398 -2.299 -0.770 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -5.759 -1.919 2.165 0.00 0.00 -0.006 A ATOM 35 C LIG 1 -6.693 -0.896 2.443 0.00 0.00 +0.044 A ATOM 36 C LIG 1 -7.736 -1.118 3.359 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -7.884 -2.356 3.983 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.985 -3.379 3.704 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.934 -3.161 2.810 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -6.657 0.455 1.818 0.00 0.00 +0.245 C ATOM 41 N LIG 1 -6.420 0.505 0.465 0.00 0.00 -0.308 N ATOM 42 H LIG 1 -6.383 -0.352 -0.075 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -6.906 1.454 2.487 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 -6.459 1.754 -0.272 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 C LIG 1 -7.885 2.276 -0.522 0.00 0.00 +0.217 C BRANCH 45 46 ATOM 46 C LIG 1 -8.584 1.456 -1.637 0.00 0.00 +0.245 C ATOM 47 N LIG 1 -9.903 1.791 -1.959 0.00 0.00 -0.305 N ATOM 48 C LIG 1 -10.561 2.998 -1.484 0.00 0.00 +0.131 C ATOM 49 C LIG 1 -10.513 1.144 -3.109 0.00 0.00 +0.131 C ATOM 50 O LIG 1 -8.008 0.513 -2.191 0.00 0.00 -0.273 OA ENDBRANCH 45 46 BRANCH 45 51 ATOM 51 O LIG 1 -7.814 3.671 -0.834 0.00 0.00 -0.381 OA ATOM 52 H LIG 1 -7.517 4.116 -0.019 0.00 0.00 +0.210 HD ENDBRANCH 45 51 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 12