REMARK Name = BDB005834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.716 0.800 0.678 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.647 0.587 0.800 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.261 1.826 0.915 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.214 2.727 0.718 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.446 4.100 0.696 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.760 4.477 0.879 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.795 3.623 1.090 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.567 2.283 1.132 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.980 2.079 0.573 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 1.333 -0.351 3.167 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.055 -0.856 1.911 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.618 -0.221 0.607 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.759 0.041 -0.341 0.00 0.00 +0.091 C ATOM 14 C LIG 1 2.266 0.162 -1.788 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.805 -1.098 -0.283 0.00 0.00 +0.130 C ATOM 16 N LIG 1 4.362 -1.292 1.054 0.00 0.00 -0.298 N ATOM 17 C LIG 1 5.492 -2.040 1.349 0.00 0.00 +0.222 C ATOM 18 O LIG 1 5.872 -2.257 2.495 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 3.580 -0.724 2.149 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 6.279 -2.633 0.205 0.00 0.00 +0.044 C ATOM 21 C LIG 1 7.800 -2.519 0.313 0.00 0.00 +0.017 C ATOM 22 C LIG 1 7.071 -1.705 -0.707 0.00 0.00 +0.017 C ATOM 23 C LIG 1 5.767 -3.935 -0.364 0.00 0.00 +0.021 C ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -2.123 5.904 0.861 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -3.401 6.256 1.045 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -4.181 5.641 1.205 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -3.448 7.593 0.981 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -4.446 8.285 1.100 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -2.175 8.061 0.754 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -1.328 6.906 0.680 0.00 0.00 -0.053 NA ENDBRANCH 6 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.728 1.461 1.423 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -4.779 1.330 0.505 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -5.884 0.546 0.823 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -7.167 0.356 -0.297 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.917 -0.081 2.058 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -4.933 0.031 2.982 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -3.877 0.813 2.649 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.298 -0.714 0.774 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -2.063 -1.010 -0.528 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -3.047 -2.167 -0.331 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.936 -2.362 -1.563 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.208 -2.164 -2.906 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -3.612 -0.849 -3.579 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -1.689 -2.268 -2.744 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.111 -1.308 -1.699 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 6