REMARK Name = BDB041558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.540 -0.746 0.813 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.615 -1.473 1.036 0.00 0.00 +0.254 C ATOM 3 O LIG 1 0.866 -2.657 0.918 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.627 -0.501 1.474 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.946 -0.725 1.821 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.726 0.377 2.203 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.137 1.666 2.230 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.791 1.879 1.873 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.049 0.766 1.495 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.383 0.667 1.071 0.00 0.00 +0.153 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.097 -3.044 -0.160 0.00 0.00 +0.124 A ATOM 12 N LIG 1 -1.907 -2.579 0.228 0.00 0.00 -0.199 NA ATOM 13 C LIG 1 -1.770 -1.264 0.405 0.00 0.00 +0.227 A ATOM 14 N LIG 1 -2.765 -0.379 0.206 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.976 -0.856 -0.162 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -4.172 -2.211 -0.356 0.00 0.00 +0.068 A BRANCH 15 17 ATOM 17 C LIG 1 -5.099 0.245 -0.368 0.00 0.00 +0.073 C ATOM 18 C LIG 1 -6.407 0.081 0.493 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -5.779 1.048 1.525 0.00 0.00 -0.011 C ATOM 20 C LIG 1 -6.723 2.003 2.225 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.950 1.631 0.356 0.00 0.00 +0.024 C BRANCH 17 22 ATOM 22 C LIG 1 -5.400 0.393 -1.908 0.00 0.00 +0.145 A ATOM 23 N LIG 1 -4.607 0.972 -2.861 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -3.322 1.591 -2.682 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -5.268 0.822 -4.040 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -6.394 0.180 -3.833 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.474 -0.100 -2.490 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -3.178 -4.424 -0.312 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -2.237 -4.769 -0.110 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -2.734 -4.680 -2.729 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -3.695 -4.935 -1.578 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 1.171 3.250 1.897 0.00 0.00 +0.418 C ATOM 33 F LIG 1 0.674 3.609 0.681 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.123 3.326 2.762 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.033 4.238 2.258 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.181 0.189 2.592 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.150 0.173 1.496 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 6.377 1.468 0.851 0.00 0.00 +0.088 C ATOM 39 C LIG 1 7.000 1.358 -0.558 0.00 0.00 +0.000 C ATOM 40 C LIG 1 7.650 2.676 -0.972 0.00 0.00 +0.009 C ATOM 41 C LIG 1 7.998 0.201 -0.614 0.00 0.00 +0.006 C ATOM 42 C LIG 1 7.335 -1.121 -0.214 0.00 0.00 +0.016 C ATOM 43 C LIG 1 6.027 -0.940 0.566 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8