REMARK Name = BDB032012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.724 -0.837 0.852 0.00 0.00 -0.273 N ATOM 2 C LIG 1 0.343 -0.900 0.610 0.00 0.00 +0.167 A ATOM 3 C LIG 1 -0.092 -2.139 1.019 0.00 0.00 +0.107 A ATOM 4 C LIG 1 -1.412 -2.403 0.865 0.00 0.00 +0.144 A ATOM 5 N LIG 1 -2.242 -1.478 0.334 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -1.728 -0.282 -0.046 0.00 0.00 +0.221 A ATOM 7 N LIG 1 0.991 -2.871 1.502 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.940 -4.228 1.962 0.00 0.00 +0.154 C ATOM 9 N LIG 1 -0.427 0.048 0.073 0.00 0.00 -0.195 NA ATOM 10 C LIG 1 2.148 -2.079 1.373 0.00 0.00 +0.331 A ATOM 11 O LIG 1 3.290 -2.406 1.652 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 7.720 1.287 0.653 0.00 0.00 +0.109 C ATOM 13 C LIG 1 6.659 1.415 -0.410 0.00 0.00 +0.212 C ATOM 14 N LIG 1 5.392 0.935 -0.107 0.00 0.00 -0.302 N ATOM 15 C LIG 1 5.002 0.377 1.190 0.00 0.00 +0.110 C ATOM 16 C LIG 1 3.553 0.712 1.531 0.00 0.00 +0.044 C ATOM 17 C LIG 1 2.563 0.274 0.434 0.00 0.00 +0.097 C ATOM 18 C LIG 1 3.257 -0.035 -0.898 0.00 0.00 +0.044 C ATOM 19 C LIG 1 4.384 0.952 -1.163 0.00 0.00 +0.110 C ATOM 20 O LIG 1 6.927 1.934 -1.494 0.00 0.00 -0.276 OA ENDBRANCH 1 17 BRANCH 6 21 ATOM 21 N LIG 1 -2.522 0.712 -0.613 0.00 0.00 -0.283 N ATOM 22 H LIG 1 -1.933 1.506 -0.814 0.00 0.00 +0.155 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.892 0.850 -0.876 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -4.367 1.993 -1.554 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -3.444 3.099 -1.997 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -5.743 2.126 -1.832 0.00 0.00 +0.035 A ATOM 27 C LIG 1 -6.669 1.158 -1.470 0.00 0.00 +0.094 A ATOM 28 C LIG 1 -6.206 0.016 -0.807 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -7.139 -0.960 -0.445 0.00 0.00 +0.031 A ATOM 30 C LIG 1 -8.466 -0.751 -0.757 0.00 0.00 +0.135 A ATOM 31 N LIG 1 -8.887 0.355 -1.393 0.00 0.00 -0.157 NA ATOM 32 N LIG 1 -7.975 1.312 -1.750 0.00 0.00 -0.149 NA ATOM 33 C LIG 1 -4.833 -0.127 -0.521 0.00 0.00 +0.033 A ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 3