REMARK Name = BDB006549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 -3.322 -3.713 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.079 -2.930 -2.393 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.479 -1.987 -1.475 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.373 -1.916 -0.372 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.121 -1.054 0.710 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.029 -0.260 0.673 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.913 -0.332 -0.406 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.417 -2.795 -0.607 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.637 -1.181 -1.489 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.257 -3.407 -1.835 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.229 -4.393 -2.388 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.150 0.494 -0.465 0.00 0.00 +0.244 C ATOM 13 N LIG 1 -3.738 0.795 0.751 0.00 0.00 -0.308 N ATOM 14 H LIG 1 -3.394 0.348 1.590 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.610 0.841 -1.549 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.968 1.522 0.827 0.00 0.00 +0.081 C ATOM 17 C LIG 1 -6.295 0.788 0.808 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -5.819 1.481 2.062 0.00 0.00 +0.033 C BRANCH 17 19 ATOM 19 C LIG 1 -7.442 1.349 0.005 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -7.310 1.591 -1.373 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -8.370 2.095 -2.130 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.593 2.361 -1.522 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.755 2.121 -0.161 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.690 1.618 0.591 0.00 0.00 +0.004 A ENDBRANCH 17 19 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 2.494 -3.067 0.350 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.484 -1.935 0.505 0.00 0.00 -0.028 A ATOM 27 C LIG 1 4.088 -1.725 1.754 0.00 0.00 +0.006 A ATOM 28 C LIG 1 5.020 -0.699 1.937 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.376 0.143 0.875 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.793 -0.085 -0.380 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.865 -1.114 -0.565 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.366 1.213 1.059 0.00 0.00 -0.004 A ATOM 33 C LIG 1 6.089 2.446 1.691 0.00 0.00 +0.067 A ATOM 34 C LIG 1 7.117 3.399 1.835 0.00 0.00 +0.015 A ATOM 35 C LIG 1 8.406 3.144 1.365 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.685 1.936 0.740 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.676 0.983 0.589 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 4.722 2.782 2.191 0.00 0.00 +0.337 C ATOM 39 O LIG 1 3.666 2.246 1.919 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 4.740 3.817 3.057 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 3.795 3.925 3.294 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8