REMARK Name = BDB005878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.588 0.381 0.435 0.00 0.00 +0.160 A ATOM 2 N LIG 1 0.216 0.506 0.650 0.00 0.00 -0.320 N ATOM 3 C LIG 1 -0.148 1.819 0.371 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.017 2.378 -0.151 0.00 0.00 +0.094 A ATOM 5 C LIG 1 1.037 3.687 -0.627 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.160 4.364 -0.535 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.303 3.856 -0.011 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.319 2.583 0.471 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.054 1.494 -0.107 0.00 0.00 -0.226 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.258 5.752 -1.018 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.422 6.404 -0.898 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.274 6.049 -0.498 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.234 7.628 -1.407 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.070 8.515 -1.475 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.066 7.720 -1.845 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.677 6.454 -1.567 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.574 2.167 1.072 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.726 1.976 0.298 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.913 1.583 0.908 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.327 1.318 -0.027 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.922 1.401 2.282 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.837 1.591 3.071 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.698 1.983 2.450 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 4.506 -2.010 0.443 0.00 0.00 -0.041 A ATOM 25 C LIG 1 3.708 -0.894 0.159 0.00 0.00 +0.035 A ATOM 26 C LIG 1 2.432 -0.797 0.713 0.00 0.00 +0.106 A ATOM 27 N LIG 1 1.925 -1.742 1.537 0.00 0.00 -0.252 NA ATOM 28 C LIG 1 2.707 -2.810 1.805 0.00 0.00 +0.112 A ATOM 29 C LIG 1 3.981 -2.987 1.290 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.870 -2.240 -1.663 0.00 0.00 +0.012 C ATOM 31 C LIG 1 5.899 -2.167 -0.134 0.00 0.00 +0.013 C ATOM 32 C LIG 1 6.833 -1.050 0.339 0.00 0.00 +0.012 C ENDBRANCH 24 31 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.676 -0.583 1.025 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -0.879 -1.651 -0.073 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.734 -1.135 -1.252 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.202 -1.531 -1.121 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.392 -3.058 -1.085 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -3.706 -3.616 -2.474 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.180 -3.787 -0.481 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.477 -2.924 0.560 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6