REMARK Name = BDB034838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.622 0.278 -2.607 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -0.777 0.111 -1.396 0.00 0.00 +0.218 C ATOM 3 N LIG 1 -1.947 -0.416 -0.875 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -2.231 -0.673 0.547 0.00 0.00 +0.133 C ATOM 5 C LIG 1 -3.694 -0.370 0.942 0.00 0.00 +0.130 C ATOM 6 N LIG 1 -4.652 -0.973 -0.003 0.00 0.00 -0.303 N ATOM 7 C LIG 1 -5.894 -0.348 -0.094 0.00 0.00 +0.164 A ATOM 8 C LIG 1 -6.188 0.785 0.685 0.00 0.00 +0.161 A ATOM 9 O LIG 1 -5.267 1.425 1.482 0.00 0.00 -0.487 OA ATOM 10 C LIG 1 -7.468 1.331 0.665 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -8.442 0.764 -0.156 0.00 0.00 +0.076 A ATOM 12 C LIG 1 -8.064 -0.323 -0.928 0.00 0.00 +0.125 A ATOM 13 N LIG 1 -6.828 -0.879 -0.912 0.00 0.00 -0.236 NA ATOM 14 C LIG 1 -4.127 -1.637 -1.199 0.00 0.00 +0.126 C ATOM 15 C LIG 1 -3.929 1.143 1.043 0.00 0.00 +0.253 C ATOM 16 C LIG 1 -3.005 -0.795 -1.829 0.00 0.00 +0.126 C ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -9.828 1.315 -0.256 0.00 0.00 +0.419 C ATOM 18 F LIG 1 -10.770 0.352 -0.454 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -9.964 2.188 -1.290 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -10.219 1.992 0.860 0.00 0.00 -0.166 F ENDBRANCH 11 17 BRANCH 2 21 ATOM 21 C LIG 1 0.349 0.460 -0.453 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 1.127 -0.786 -0.061 0.00 0.00 +0.169 C BRANCH 22 23 ATOM 23 O LIG 1 1.901 -0.550 1.116 0.00 0.00 -0.377 OA BRANCH 23 24 ATOM 24 C LIG 1 3.154 0.097 0.869 0.00 0.00 +0.182 C BRANCH 24 25 ATOM 25 C LIG 1 4.231 -0.953 0.622 0.00 0.00 +0.101 C ATOM 26 N LIG 1 5.575 -0.395 0.641 0.00 0.00 -0.323 N ATOM 27 C LIG 1 6.080 -1.572 1.325 0.00 0.00 +0.107 C ATOM 28 C LIG 1 4.658 -1.784 1.844 0.00 0.00 +0.043 C BRANCH 26 29 ATOM 29 C LIG 1 6.263 0.207 -0.409 0.00 0.00 +0.067 A ATOM 30 C LIG 1 7.460 0.821 -0.343 0.00 0.00 +0.143 A ATOM 31 C LIG 1 8.106 1.348 -1.564 0.00 0.00 +0.278 A ATOM 32 O LIG 1 9.236 1.821 -1.561 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 7.378 1.274 -2.721 0.00 0.00 -0.243 N ATOM 34 H LIG 1 7.806 1.638 -3.569 0.00 0.00 +0.192 HD ATOM 35 N LIG 1 6.144 0.731 -2.845 0.00 0.00 -0.177 NA ATOM 36 C LIG 1 5.635 0.237 -1.764 0.00 0.00 +0.156 A BRANCH 30 37 ATOM 37 C LIG 1 8.270 1.073 0.871 0.00 0.00 +0.424 C ATOM 38 F LIG 1 7.604 0.819 2.032 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.671 2.368 0.983 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.385 0.298 0.912 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 8