REMARK Name = BDB011053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.775 0.735 0.465 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.570 0.583 -0.219 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.159 1.741 -0.009 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -0.464 2.322 1.082 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -0.016 3.408 1.728 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.107 3.897 1.188 0.00 0.00 +0.202 A ATOM 7 N LIG 1 1.761 3.449 0.097 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 1.279 2.366 -0.554 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.627 1.690 1.375 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.672 5.082 1.872 0.00 0.00 +0.220 A ATOM 11 N LIG 1 1.039 5.585 2.945 0.00 0.00 -0.269 N ATOM 12 H LIG 1 0.188 5.249 3.365 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 1.756 6.637 3.361 0.00 0.00 +0.440 A ATOM 14 O LIG 1 1.494 7.353 4.314 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 2.842 6.777 2.532 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 2.748 5.728 1.561 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.949 2.004 -1.796 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.251 1.807 -2.996 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.938 1.450 -4.153 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.086 1.177 -5.617 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.314 1.308 -4.091 0.00 0.00 +0.130 A ATOM 22 N LIG 1 4.032 1.508 -2.963 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 3.338 1.869 -1.855 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -3.121 0.025 0.224 0.00 0.00 +0.126 C ATOM 25 C LIG 1 -3.257 -0.711 -1.113 0.00 0.00 +0.050 C BRANCH 24 26 ATOM 26 C LIG 1 -3.477 -0.847 1.475 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -4.871 -1.492 1.448 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -4.676 -2.891 0.880 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.229 -3.270 1.168 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.565 -2.038 1.771 0.00 0.00 +0.007 C ENDBRANCH 24 26 BRANCH 24 32 ATOM 31 C LIG 1 -4.119 2.032 -0.798 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -4.135 1.075 0.251 0.00 0.00 -0.369 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.104 -0.597 -0.933 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.285 -1.134 -0.520 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.784 -2.149 -1.561 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.157 -2.707 -1.190 0.00 0.00 +0.003 C ATOM 37 C LIG 1 3.160 -3.325 0.213 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.558 -3.817 0.583 0.00 0.00 +0.007 C ATOM 39 C LIG 1 2.645 -2.323 1.254 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.269 -1.777 0.875 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7