REMARK Name = BDB050553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.410 -1.777 1.051 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.710 -0.722 0.880 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.997 -1.194 1.004 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.128 -2.062 1.512 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.461 0.464 0.650 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.120 -0.264 1.044 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.394 0.110 2.519 0.00 0.00 +0.238 C ATOM 8 N LIG 1 -3.986 1.355 2.657 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -4.079 1.913 1.816 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.142 -0.683 3.424 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.414 1.978 3.848 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.353 1.381 5.109 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.799 2.070 6.242 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.314 3.358 6.123 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.382 3.961 4.871 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.932 3.275 3.740 0.00 0.00 +0.023 A ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -4.386 -0.887 0.441 0.00 0.00 +0.032 C BRANCH 17 18 ATOM 18 C LIG 1 -4.241 -1.161 -1.060 0.00 0.00 +0.003 C BRANCH 18 19 ATOM 19 C LIG 1 -5.536 -1.738 -1.641 0.00 0.00 +0.015 C BRANCH 19 20 ATOM 20 C LIG 1 -5.420 -2.138 -3.114 0.00 0.00 +0.077 C BRANCH 20 21 ATOM 21 N LIG 1 -5.178 -1.002 -3.996 0.00 0.00 -0.330 NA ATOM 22 H LIG 1 -4.264 -0.595 -3.799 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -5.866 -0.272 -3.818 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 1.760 -1.592 -1.021 0.00 0.00 +0.234 C ATOM 25 N LIG 1 1.563 -1.266 0.305 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.900 -0.356 0.600 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.118 -2.465 -1.606 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.808 -0.721 -1.738 0.00 0.00 +0.163 C BRANCH 28 30 ATOM 29 C LIG 1 4.519 -2.263 -2.614 0.00 0.00 +0.213 C ATOM 30 N LIG 1 3.377 -1.517 -2.828 0.00 0.00 -0.304 N ATOM 31 H LIG 1 2.697 -1.926 -3.460 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 5.199 -2.180 -1.599 0.00 0.00 -0.276 OA BRANCH 29 34 ATOM 33 C LIG 1 6.141 -3.940 -3.567 0.00 0.00 +0.013 C ATOM 34 C LIG 1 4.842 -3.184 -3.775 0.00 0.00 +0.092 C ENDBRANCH 29 34 ENDBRANCH 28 30 BRANCH 28 35 ATOM 35 C LIG 1 2.110 0.546 -2.259 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 3.071 1.695 -2.466 0.00 0.00 -0.045 A ATOM 37 C LIG 1 3.156 2.724 -1.515 0.00 0.00 +0.012 A ATOM 38 C LIG 1 4.057 3.791 -1.676 0.00 0.00 -0.018 A ATOM 39 C LIG 1 4.892 3.826 -2.815 0.00 0.00 -0.018 A ATOM 40 C LIG 1 5.794 4.891 -2.974 0.00 0.00 +0.008 A ATOM 41 C LIG 1 5.872 5.907 -2.020 0.00 0.00 +0.001 A ATOM 42 C LIG 1 5.051 5.872 -0.897 0.00 0.00 +0.001 A ATOM 43 C LIG 1 4.801 2.795 -3.763 0.00 0.00 +0.009 A ATOM 44 C LIG 1 4.149 4.821 -0.725 0.00 0.00 +0.008 A ATOM 45 C LIG 1 3.901 1.740 -3.590 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.805 -2.049 2.523 0.00 0.00 +0.015 C ATOM 47 C LIG 1 1.078 -0.759 3.311 0.00 0.00 +0.010 C BRANCH 46 48 ATOM 48 C LIG 1 -0.194 -2.917 3.312 0.00 0.00 +0.002 C ATOM 49 C LIG 1 -0.458 -4.284 2.698 0.00 0.00 +0.004 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 17