REMARK Name = BDB006550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.333 -1.325 -0.534 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.475 -2.413 -0.320 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.276 -2.235 0.403 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.780 -3.118 0.787 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.704 -2.372 1.504 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.252 -1.066 1.542 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.986 -2.808 2.130 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.871 -4.573 0.481 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.037 -0.962 0.884 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.804 0.142 0.657 0.00 0.00 +0.027 A ATOM 11 C LIG 1 1.989 -0.058 -0.060 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.648 -0.731 -1.000 0.00 0.00 -0.305 N ATOM 13 H LIG 1 4.605 -0.177 -0.155 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.590 -1.563 -1.297 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.657 -2.478 -2.109 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.962 -0.928 -1.593 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.992 -0.489 -3.060 0.00 0.00 +0.033 C BRANCH 16 21 ATOM 18 C LIG 1 8.072 3.357 0.117 0.00 0.00 +0.044 C ATOM 19 C LIG 1 8.030 1.858 0.067 0.00 0.00 -0.050 A ATOM 20 C LIG 1 7.073 1.201 -0.719 0.00 0.00 +0.008 A ATOM 21 C LIG 1 7.005 -0.203 -0.759 0.00 0.00 -0.027 A ATOM 22 C LIG 1 7.901 -0.941 0.029 0.00 0.00 +0.005 A ATOM 23 C LIG 1 8.846 -0.293 0.826 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.908 1.099 0.847 0.00 0.00 +0.003 A ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 -1.925 0.042 2.224 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.131 0.555 1.473 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.056 0.919 0.122 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.180 1.412 -0.548 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.407 1.559 0.114 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.475 1.210 1.470 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.352 0.719 2.143 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.589 2.077 -0.592 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.726 1.292 -0.871 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.863 1.855 -1.471 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.869 3.201 -1.833 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.746 3.987 -1.589 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.620 3.432 -0.973 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.797 -0.144 -0.544 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -8.694 -0.691 0.069 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.779 -0.827 -1.094 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -6.928 -1.757 -0.829 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 8