REMARK Name = BDB040223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.650 -1.212 0.404 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.544 -1.757 0.890 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.795 -2.847 1.372 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.579 -0.727 0.738 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.920 -0.793 1.071 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.713 0.334 0.824 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.127 1.488 0.246 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.760 1.540 -0.085 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.999 0.403 0.173 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.453 0.150 -0.070 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.331 -1.777 -0.250 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -3.049 -1.184 -0.149 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.915 -1.863 0.340 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.082 -3.185 0.753 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.329 -3.804 0.682 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.432 -3.109 0.191 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -5.639 -0.962 -0.804 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.381 0.055 -1.980 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.694 -1.085 -2.972 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -4.617 -1.782 -3.402 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.383 -0.721 -4.075 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.516 -1.752 -1.851 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.373 -0.409 0.438 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -6.499 2.685 0.813 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -7.562 1.838 0.345 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -7.538 0.478 0.167 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -8.724 0.095 -0.260 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -9.519 1.208 -0.384 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.810 2.246 -0.013 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 1.141 2.761 -0.708 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.712 2.529 -1.979 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.041 3.184 -0.023 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.974 3.833 -0.776 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.191 0.320 1.151 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 5.982 0.321 -0.077 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 5.708 -0.483 -0.641 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.363 0.364 0.211 0.00 0.00 +0.021 C ATOM 38 C LIG 1 8.133 1.465 0.931 0.00 0.00 +0.029 C ATOM 39 C LIG 1 9.257 0.419 0.477 0.00 0.00 -0.027 C ATOM 40 C LIG 1 10.719 0.462 0.686 0.00 0.00 +0.011 C ATOM 41 C LIG 1 8.432 0.387 -0.887 0.00 0.00 +0.029 C ATOM 42 C LIG 1 8.194 -0.683 0.944 0.00 0.00 +0.029 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8