REMARK Name = BDB007013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.128 -0.130 1.020 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.826 0.003 -0.172 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.190 -0.292 -0.361 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.557 -0.053 -1.679 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.860 -0.286 -2.058 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.796 -0.740 -1.197 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 4.416 -0.969 0.093 0.00 0.00 +0.047 A ATOM 8 C LIG 1 1.409 0.462 -2.501 0.00 0.00 +0.009 C ATOM 9 C LIG 1 1.110 -0.450 -3.695 0.00 0.00 +0.017 C ATOM 10 C LIG 1 1.669 1.897 -2.975 0.00 0.00 +0.017 C ATOM 11 C LIG 1 3.118 -0.753 0.553 0.00 0.00 +0.047 A ATOM 12 C LIG 1 0.255 0.420 -1.464 0.00 0.00 +0.124 C ATOM 13 O LIG 1 0.632 -0.519 2.077 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.366 0.240 0.994 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -3.161 -1.626 3.346 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -3.329 -2.373 2.024 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -4.677 -2.078 1.509 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -5.221 -2.936 1.444 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -4.645 -1.415 0.200 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -3.574 -0.290 0.106 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -2.184 -0.792 0.310 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -2.172 -2.088 1.024 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -3.668 0.381 -1.290 0.00 0.00 +0.131 C BRANCH 23 24 ATOM 24 N LIG 1 -4.871 1.179 -1.468 0.00 0.00 -0.263 N ATOM 25 C LIG 1 -5.011 2.416 -0.869 0.00 0.00 +0.403 C ATOM 26 O LIG 1 -4.314 2.868 0.024 0.00 0.00 -0.226 OA ATOM 27 O LIG 1 -6.034 3.104 -1.464 0.00 0.00 -0.449 OA ATOM 28 C LIG 1 -6.648 2.236 -2.423 0.00 0.00 +0.253 C ATOM 29 C LIG 1 -5.600 1.188 -2.698 0.00 0.00 +0.152 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 C LIG 1 5.486 -1.454 1.044 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 6.054 -0.357 1.912 0.00 0.00 -0.006 A ATOM 32 C LIG 1 5.713 -0.270 3.266 0.00 0.00 +0.130 A ATOM 33 F LIG 1 4.886 -1.177 3.805 0.00 0.00 -0.205 F ATOM 34 C LIG 1 6.215 0.742 4.076 0.00 0.00 +0.077 A ATOM 35 C LIG 1 7.069 1.683 3.522 0.00 0.00 +0.126 A ATOM 36 F LIG 1 7.560 2.663 4.292 0.00 0.00 -0.205 F ATOM 37 C LIG 1 7.426 1.628 2.178 0.00 0.00 +0.039 A ATOM 38 C LIG 1 6.918 0.609 1.370 0.00 0.00 +0.009 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6