REMARK Name = BDB027144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.072 1.055 -1.159 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -2.163 0.152 -0.320 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.817 1.272 -1.894 0.00 0.00 +0.044 A ATOM 4 C LIG 1 0.420 0.559 -1.724 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.341 1.090 -2.627 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.660 0.626 -2.730 0.00 0.00 +0.039 A ATOM 7 C LIG 1 3.063 -0.414 -1.878 0.00 0.00 +0.039 A ATOM 8 C LIG 1 2.156 -0.978 -0.976 0.00 0.00 +0.014 A ATOM 9 N LIG 1 0.699 2.079 -3.330 0.00 0.00 -0.360 N ATOM 10 H LIG 1 1.125 2.626 -4.067 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 0.841 -0.497 -0.888 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -0.594 2.204 -2.895 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 4.469 -0.901 -1.995 0.00 0.00 +0.244 C ATOM 14 N LIG 1 4.989 -1.546 -0.897 0.00 0.00 -0.310 N ATOM 15 H LIG 1 4.541 -1.441 0.006 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 5.114 -0.692 -3.018 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 6.391 -1.913 -0.834 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 6.680 -2.781 0.402 0.00 0.00 +0.103 C BRANCH 18 19 ATOM 19 N LIG 1 6.136 -2.201 1.644 0.00 0.00 -0.301 NA ATOM 20 C LIG 1 6.292 -3.113 2.780 0.00 0.00 +0.084 C ATOM 21 C LIG 1 6.027 -2.214 3.977 0.00 0.00 +0.017 C ATOM 22 C LIG 1 6.412 -0.814 3.512 0.00 0.00 +0.017 C ATOM 23 C LIG 1 6.826 -0.975 2.056 0.00 0.00 +0.084 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 24 ATOM 24 C LIG 1 -3.287 1.979 -1.458 0.00 0.00 +0.156 C BRANCH 24 25 ATOM 25 C LIG 1 -4.009 1.569 -2.736 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -4.448 2.556 -3.635 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.117 2.203 -4.809 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.366 0.863 -5.094 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.956 -0.126 -4.203 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.288 0.224 -3.027 0.00 0.00 +0.005 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 N LIG 1 -4.258 1.974 -0.332 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -4.393 0.994 -0.065 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.758 2.710 0.835 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -4.750 2.648 2.009 0.00 0.00 +0.050 C BRANCH 34 38 ATOM 35 C LIG 1 -5.230 -1.333 3.618 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -6.228 -0.775 2.813 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -6.075 0.515 2.300 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.924 1.261 2.585 0.00 0.00 -0.046 A ATOM 39 C LIG 1 -3.926 0.696 3.391 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.079 -0.595 3.905 0.00 0.00 +0.019 A BRANCH 35 42 ATOM 41 N LIG 1 -5.514 -3.727 4.576 0.00 0.00 -0.191 NA ATOM 42 C LIG 1 -5.386 -2.657 4.145 0.00 0.00 +0.099 C ENDBRANCH 35 42 ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 12