REMARK Name = BDB006545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 2.727 -0.222 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.250 1.740 0.543 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.186 0.469 1.033 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.898 -0.134 1.673 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.795 -1.407 2.255 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.438 -2.063 2.195 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.550 -1.486 1.573 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.964 0.745 1.583 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.423 -0.218 0.984 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.579 1.892 0.914 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.505 3.033 0.656 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.832 -2.264 1.587 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.954 -1.675 1.052 0.00 0.00 -0.303 N ATOM 14 H LIG 1 3.919 -0.782 0.578 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.861 -3.388 2.081 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.236 -2.366 0.997 0.00 0.00 +0.119 C ATOM 17 C LIG 1 5.330 -3.219 -0.268 0.00 0.00 +0.034 C BRANCH 16 18 ATOM 18 C LIG 1 6.367 -1.352 1.109 0.00 0.00 +0.061 A ATOM 19 N LIG 1 6.882 -0.827 -0.036 0.00 0.00 -0.254 NA ATOM 20 C LIG 1 7.867 0.108 0.038 0.00 0.00 +0.045 A ATOM 21 C LIG 1 8.312 0.561 1.283 0.00 0.00 +0.023 A ATOM 22 C LIG 1 7.755 0.054 2.453 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.769 -0.916 2.368 0.00 0.00 +0.025 A BRANCH 20 24 ATOM 24 C LIG 1 8.424 0.611 -1.282 0.00 0.00 +0.038 C ATOM 25 C LIG 1 9.893 0.928 -1.456 0.00 0.00 +0.010 C ATOM 26 C LIG 1 8.883 2.041 -1.464 0.00 0.00 +0.010 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.289 0.508 2.162 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.367 0.267 1.130 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.150 -0.537 0.002 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -5.170 -0.748 -0.931 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.440 -0.179 -0.753 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -6.668 0.591 0.398 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.646 0.811 1.327 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.506 -0.385 -1.747 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -7.413 0.064 -3.081 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -8.429 -0.218 -4.008 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -9.565 -0.924 -3.611 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.686 -1.354 -2.295 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.668 -1.090 -1.375 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -6.260 0.843 -3.595 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -5.654 0.537 -4.607 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.023 1.969 -2.888 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -6.594 2.071 -2.106 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9