REMARK Name = BDB041391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.988 1.170 -0.437 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.813 2.467 0.106 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.330 2.812 0.837 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.285 4.176 1.285 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.858 4.830 0.896 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.329 1.829 1.033 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.203 0.531 0.508 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.887 3.821 -0.006 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.054 0.235 -0.226 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.197 0.760 -1.265 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.276 -1.763 0.699 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.616 -1.343 0.389 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.892 -0.670 -0.762 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -5.059 -0.456 -1.863 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -5.445 0.282 -2.945 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -6.685 0.789 -2.917 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -7.590 0.624 -1.897 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -3.675 -1.049 -1.946 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -2.714 -0.583 -0.937 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -7.178 -0.123 -0.800 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.227 -0.652 0.448 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -5.238 -3.267 2.521 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.278 -2.128 2.198 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -7.011 1.510 -4.017 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -6.180 1.431 -4.519 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.310 -0.485 0.787 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 3.662 -0.130 0.137 0.00 0.00 -0.034 A ATOM 28 C LIG 1 3.855 0.081 -1.253 0.00 0.00 -0.017 A ATOM 29 C LIG 1 2.739 0.033 -2.258 0.00 0.00 +0.046 C ATOM 30 C LIG 1 5.166 0.390 -1.688 0.00 0.00 +0.116 A ATOM 31 N LIG 1 5.614 0.650 -2.958 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 6.913 0.886 -2.903 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 7.291 0.778 -1.619 0.00 0.00 -0.246 N ATOM 34 C LIG 1 8.675 0.996 -1.287 0.00 0.00 +0.175 C ATOM 35 C LIG 1 6.232 0.468 -0.795 0.00 0.00 +0.101 A ATOM 36 C LIG 1 6.088 0.255 0.586 0.00 0.00 +0.082 A ATOM 37 C LIG 1 4.775 -0.048 1.008 0.00 0.00 +0.019 A BRANCH 36 38 ATOM 38 C LIG 1 7.211 0.322 1.588 0.00 0.00 +0.419 C ATOM 39 F LIG 1 6.811 0.151 2.877 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.161 -0.626 1.363 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.863 1.516 1.557 0.00 0.00 -0.166 F ENDBRANCH 36 38 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 1.987 -1.973 0.561 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 0.959 -2.474 1.538 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -0.160 -2.878 1.269 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 1.404 -2.485 2.809 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 0.650 -2.849 3.321 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 7 26 TORSDOF 10