REMARK Name = BDB011042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.005 1.998 1.041 0.00 0.00 +0.151 A ATOM 2 N LIG 1 -0.143 0.857 0.252 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.133 0.077 0.826 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.350 0.666 2.059 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.173 0.183 3.001 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.788 -0.937 2.623 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.683 -1.579 1.436 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.858 -1.063 0.494 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -0.652 1.823 2.180 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.713 -1.564 3.594 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.378 -2.676 3.238 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.330 -3.158 2.355 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.137 -3.029 4.283 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.885 -3.991 4.331 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.932 -2.123 5.293 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.984 -1.170 4.796 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.859 -1.741 -0.796 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.424 -3.072 -0.902 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -1.431 -3.724 -2.135 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -0.861 -5.343 -2.245 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -1.889 -3.073 -3.277 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.350 -1.762 -3.185 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.341 -1.104 -1.952 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.749 3.294 0.663 0.00 0.00 +0.168 C ATOM 25 C LIG 1 2.277 3.111 0.673 0.00 0.00 +0.057 C BRANCH 24 26 ATOM 26 C LIG 1 0.257 3.790 -0.692 0.00 0.00 +0.121 A ATOM 27 C LIG 1 -0.965 4.361 -1.005 0.00 0.00 +0.128 A ATOM 28 C LIG 1 -2.174 4.703 -0.232 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -0.969 4.656 -2.339 0.00 0.00 -0.447 OA ATOM 30 C LIG 1 0.258 4.259 -2.767 0.00 0.00 +0.308 A ATOM 31 N LIG 1 1.023 3.719 -1.846 0.00 0.00 -0.218 NA ENDBRANCH 24 26 BRANCH 24 33 ATOM 32 C LIG 1 0.990 4.276 2.902 0.00 0.00 +0.195 C ATOM 33 O LIG 1 0.362 4.308 1.629 0.00 0.00 -0.363 OA ENDBRANCH 24 33 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.623 0.499 -0.932 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.531 -0.736 -0.754 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.697 -0.490 0.208 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.494 -1.774 0.463 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.690 -2.655 -0.786 0.00 0.00 -0.014 C ATOM 39 C LIG 1 2.835 -3.925 -0.718 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.429 -1.872 -2.075 0.00 0.00 +0.003 C ATOM 41 C LIG 1 2.049 -1.211 -2.126 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7