REMARK Name = BDB062082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.108 -0.515 -3.071 0.00 0.00 -0.269 N ATOM 2 H LIG 1 1.138 -1.295 -3.717 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 0.172 0.405 -3.439 0.00 0.00 +0.307 C ATOM 4 N LIG 1 -0.307 1.292 -2.499 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -0.414 0.955 -1.069 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.807 1.262 -0.496 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -2.220 2.654 -0.727 0.00 0.00 -0.294 N ATOM 8 C LIG 1 -3.229 3.314 -0.033 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -3.647 4.430 -0.330 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.596 3.337 -1.868 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -1.194 2.358 -2.975 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -0.266 0.369 -4.590 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -3.894 2.623 1.081 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -3.236 2.433 2.291 0.00 0.00 +0.135 A ATOM 15 F LIG 1 -1.971 2.845 2.459 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.879 1.787 3.341 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -5.192 1.338 3.179 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -5.876 1.539 1.967 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -5.221 2.204 0.922 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 -7.300 1.051 1.806 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 -7.403 -0.469 1.877 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -7.155 -1.293 0.664 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -7.222 -2.677 0.815 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -6.992 -3.527 -0.275 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -6.692 -2.987 -1.524 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.626 -1.604 -1.683 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.544 -3.244 2.134 0.00 0.00 +0.272 A ATOM 28 O LIG 1 -7.611 -4.456 2.311 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 -7.764 -2.339 3.144 0.00 0.00 -0.242 N ATOM 30 H LIG 1 -7.989 -2.713 4.062 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 -6.860 -0.757 -0.595 0.00 0.00 +0.010 A ATOM 32 N LIG 1 -7.691 -0.987 3.037 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 13 BRANCH 1 36 ATOM 33 C LIG 1 4.621 -0.162 -0.760 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.176 -1.408 -1.215 0.00 0.00 +0.015 A ATOM 35 C LIG 1 3.010 -1.495 -1.984 0.00 0.00 +0.024 A ATOM 36 C LIG 1 2.263 -0.348 -2.281 0.00 0.00 +0.035 A ATOM 37 C LIG 1 2.718 0.895 -1.834 0.00 0.00 +0.024 A ATOM 38 C LIG 1 3.883 0.987 -1.066 0.00 0.00 +0.015 A BRANCH 33 40 ATOM 39 O LIG 1 5.858 0.852 0.937 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 5.848 -0.017 0.073 0.00 0.00 +0.248 C ATOM 41 N LIG 1 6.881 -0.878 -0.252 0.00 0.00 -0.282 N ATOM 42 H LIG 1 6.761 -1.447 -1.080 0.00 0.00 +0.155 HD BRANCH 41 43 ATOM 43 C LIG 1 8.133 -0.988 0.388 0.00 0.00 +0.034 A ATOM 44 C LIG 1 9.060 -1.880 -0.169 0.00 0.00 +0.024 A ATOM 45 C LIG 1 10.323 -2.051 0.408 0.00 0.00 +0.014 A ATOM 46 C LIG 1 10.682 -1.339 1.560 0.00 0.00 +0.055 A ATOM 47 C LIG 1 9.755 -0.444 2.112 0.00 0.00 +0.014 A ATOM 48 C LIG 1 8.491 -0.275 1.533 0.00 0.00 +0.024 A BRANCH 46 49 ATOM 49 C LIG 1 12.052 -1.500 2.172 0.00 0.00 +0.417 C ATOM 50 F LIG 1 12.062 -1.308 3.521 0.00 0.00 -0.166 F ATOM 51 F LIG 1 12.955 -0.619 1.661 0.00 0.00 -0.166 F ATOM 52 F LIG 1 12.582 -2.739 1.969 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 41 43 ENDBRANCH 33 40 ENDBRANCH 1 36 TORSDOF 7