REMARK Name = BDB005829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.036 -0.861 0.714 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.929 -1.016 -0.267 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.861 -1.936 0.203 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.425 -2.214 1.498 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.136 -3.079 2.327 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.274 -3.624 1.771 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.717 -3.382 0.511 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -3.020 -2.543 -0.301 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -0.270 -1.549 1.787 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 6.107 1.228 0.135 0.00 0.00 -0.289 N ATOM 11 C LIG 1 4.950 1.867 0.566 0.00 0.00 +0.305 C ATOM 12 N LIG 1 3.820 1.063 0.702 0.00 0.00 -0.282 N ATOM 13 C LIG 1 3.368 0.332 -0.486 0.00 0.00 +0.131 C ATOM 14 C LIG 1 2.272 -0.710 -0.170 0.00 0.00 +0.091 C ATOM 15 C LIG 1 2.860 -1.912 0.582 0.00 0.00 +0.029 C ATOM 16 N LIG 1 1.129 -0.061 0.558 0.00 0.00 -0.292 N ATOM 17 C LIG 1 1.591 0.655 1.802 0.00 0.00 +0.091 C ATOM 18 C LIG 1 0.462 1.435 2.492 0.00 0.00 +0.029 C ATOM 19 C LIG 1 2.713 1.663 1.448 0.00 0.00 +0.131 C ATOM 20 O LIG 1 4.919 3.072 0.812 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 6.406 -0.163 0.453 0.00 0.00 +0.133 C BRANCH 10 23 ATOM 22 C LIG 1 8.086 2.524 0.930 0.00 0.00 +0.024 C ATOM 23 C LIG 1 7.241 2.065 -0.250 0.00 0.00 +0.105 C ENDBRANCH 10 23 ENDBRANCH 1 16 BRANCH 6 24 ATOM 24 C LIG 1 -4.105 -4.550 2.557 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -5.205 -5.074 2.000 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -5.548 -4.907 1.069 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -5.764 -5.870 2.921 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -6.785 -6.524 2.782 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -4.991 -5.828 4.056 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -3.901 -4.940 3.772 0.00 0.00 -0.053 NA ENDBRANCH 6 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.566 -2.378 -1.634 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -4.638 -1.514 -1.886 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -5.132 -1.382 -3.180 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -6.426 -0.306 -3.513 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -4.548 -2.130 -4.190 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -3.523 -2.992 -3.988 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -3.071 -3.107 -2.716 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -0.941 -0.345 -1.553 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -1.464 1.108 -1.628 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -0.361 2.152 -1.427 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -0.841 3.560 -1.795 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.283 3.872 -1.354 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -3.233 3.945 -2.553 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.782 2.875 -0.304 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -2.692 1.412 -0.752 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 6