REMARK Name = BDB034540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.415 -0.405 1.155 0.00 0.00 +0.078 C ATOM 2 N LIG 1 -1.544 0.460 -0.037 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -2.953 0.807 -0.254 0.00 0.00 +0.138 C ATOM 4 C LIG 1 -3.754 -0.067 0.721 0.00 0.00 +0.138 C ATOM 5 C LIG 1 -2.765 -0.243 1.865 0.00 0.00 +0.055 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -0.487 1.223 -0.516 0.00 0.00 +0.143 A ATOM 7 N LIG 1 0.695 1.097 0.033 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 1.731 1.832 -0.452 0.00 0.00 -0.241 N ATOM 9 H LIG 1 2.631 1.679 -0.007 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 1.678 2.695 -1.511 0.00 0.00 +0.277 A ATOM 11 O LIG 1 2.672 3.284 -1.917 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 0.358 2.857 -2.128 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -0.684 2.159 -1.658 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 0.307 3.800 -3.262 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -0.958 3.912 -3.760 0.00 0.00 -0.166 F ATOM 16 F LIG 1 1.079 3.405 -4.306 0.00 0.00 -0.166 F ATOM 17 F LIG 1 0.683 5.058 -2.924 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 C LIG 1 -1.178 -1.872 0.738 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 0.226 -2.143 0.188 0.00 0.00 +0.098 C BRANCH 19 21 ATOM 20 O LIG 1 1.023 -1.897 2.439 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 1.311 -1.961 1.241 0.00 0.00 +0.216 C ATOM 22 N LIG 1 2.634 -1.925 0.798 0.00 0.00 -0.298 N ATOM 23 C LIG 1 3.616 -1.410 1.770 0.00 0.00 +0.126 C ATOM 24 C LIG 1 5.080 -1.693 1.391 0.00 0.00 +0.127 C ATOM 25 N LIG 1 5.340 -1.331 -0.010 0.00 0.00 -0.297 N ATOM 26 C LIG 1 4.463 -2.055 -0.940 0.00 0.00 +0.127 C ATOM 27 C LIG 1 2.980 -1.776 -0.629 0.00 0.00 +0.126 C BRANCH 25 28 ATOM 28 C LIG 1 5.460 0.035 -0.258 0.00 0.00 +0.218 A ATOM 29 N LIG 1 5.221 0.496 -1.496 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.376 1.818 -1.725 0.00 0.00 +0.128 A ATOM 31 C LIG 1 5.760 2.717 -0.764 0.00 0.00 +0.091 A ATOM 32 C LIG 1 5.962 2.168 0.476 0.00 0.00 +0.128 A ATOM 33 N LIG 1 5.814 0.854 0.747 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 5.927 4.167 -1.028 0.00 0.00 +0.420 C ATOM 35 F LIG 1 7.043 4.672 -0.426 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.891 4.917 -0.562 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.058 4.471 -2.350 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 O LIG 1 -4.948 0.606 1.115 0.00 0.00 -0.370 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.821 -0.177 1.932 0.00 0.00 +0.195 C BRANCH 39 40 ATOM 40 C LIG 1 -6.527 -1.252 1.143 0.00 0.00 -0.022 A ATOM 41 C LIG 1 -6.520 -2.584 1.587 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -7.184 -3.575 0.860 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.862 -3.244 -0.313 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.880 -1.922 -0.760 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.219 -0.930 -0.035 0.00 0.00 +0.006 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 10