REMARK Name = BDB006338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.226 -2.523 -2.788 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.463 -2.346 -1.521 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.975 -1.845 -0.283 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.073 -1.841 0.640 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.108 -1.406 1.964 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.378 -0.966 2.350 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.441 -0.948 1.446 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.194 -2.321 -0.018 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.251 -1.398 0.131 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.878 -2.641 -1.325 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.874 -3.186 -2.292 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.766 -0.467 1.929 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.632 0.022 0.980 0.00 0.00 -0.304 N ATOM 14 H LIG 1 4.325 0.201 0.029 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.042 -0.487 3.125 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.913 0.583 1.359 0.00 0.00 +0.184 C BRANCH 16 17 ATOM 17 C LIG 1 6.652 1.041 0.109 0.00 0.00 +0.180 C ATOM 18 O LIG 1 6.117 1.022 -1.002 0.00 0.00 -0.290 OA BRANCH 17 19 ATOM 19 C LIG 1 8.053 1.538 0.250 0.00 0.00 +0.019 A ATOM 20 C LIG 1 8.752 1.899 -0.910 0.00 0.00 +0.011 A ATOM 21 C LIG 1 10.064 2.369 -0.828 0.00 0.00 +0.001 A ATOM 22 C LIG 1 10.686 2.483 0.413 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.998 2.128 1.573 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.684 1.657 1.495 0.00 0.00 +0.011 A ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -2.505 -2.512 0.607 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.515 -1.466 0.197 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.239 -0.097 0.308 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.196 0.856 -0.053 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.459 0.468 -0.522 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.737 -0.903 -0.622 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.780 -1.858 -0.262 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.460 1.472 -0.915 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.679 1.661 -0.232 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.636 2.575 -0.699 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.377 3.341 -1.834 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.168 3.189 -2.509 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.223 2.263 -2.056 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -8.030 0.912 0.990 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -9.074 0.319 1.185 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -7.086 1.034 1.938 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -7.432 0.521 2.696 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 9