REMARK Name = BDB040062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.178 1.366 0.020 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.984 0.800 1.304 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.790 0.140 1.654 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.201 0.059 0.679 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.551 -0.583 0.738 0.00 0.00 +0.150 C ATOM 6 N LIG 1 2.081 -0.386 -0.605 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.187 0.333 -1.403 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.259 0.694 -2.562 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.002 0.608 -0.580 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.160 1.269 -0.937 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.338 -0.915 -1.007 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.145 -1.618 -0.094 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.404 -2.173 -0.427 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.835 -1.984 -1.754 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.057 -1.297 -2.682 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.820 -0.768 -2.309 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.305 -2.944 0.661 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.612 -3.912 1.649 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.588 -4.950 1.370 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.020 -4.235 0.192 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.291 -2.000 1.363 0.00 0.00 +0.248 C ATOM 22 F LIG 1 8.184 -1.567 0.420 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.597 -0.857 2.028 0.00 0.00 +0.168 A ATOM 24 N LIG 1 6.806 0.472 1.760 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.730 1.064 0.831 0.00 0.00 +0.151 C ATOM 26 C LIG 1 5.908 1.153 2.525 0.00 0.00 +0.224 A ATOM 27 N LIG 1 5.186 0.307 3.221 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.629 -0.954 2.922 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.592 -0.469 3.017 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.462 0.083 3.677 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.334 -1.805 2.951 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.667 -0.332 3.842 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.491 2.051 -0.316 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.931 1.595 0.077 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.596 1.106 -0.340 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.658 0.292 -1.561 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.580 -0.932 -1.374 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -6.928 -0.630 -0.870 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -7.833 -0.225 -1.933 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -6.844 0.325 0.253 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 -8.037 3.022 -0.364 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -6.582 2.742 -0.777 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -5.834 4.080 -0.678 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8