REMARK Name = BDB025889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.638 -1.904 0.366 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.302 -0.532 0.241 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.011 -0.094 0.419 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.037 -1.008 0.724 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.682 -2.366 0.828 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.616 -3.284 1.125 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.372 -2.816 0.652 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.063 -2.355 2.429 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.183 -2.875 1.284 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.727 -2.555 -0.073 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.098 -3.051 -0.250 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.830 -3.140 -1.134 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.885 -2.228 -2.368 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.334 -3.337 -0.707 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.984 -2.266 0.222 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.729 -2.325 1.497 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.421 -0.552 0.920 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.529 -1.221 0.439 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.809 -0.816 0.602 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 6.025 0.321 1.283 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.020 1.045 1.796 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.757 0.599 1.605 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.325 0.738 1.484 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.572 2.139 1.840 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.536 2.777 0.825 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.803 2.107 0.723 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.730 0.701 1.012 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.364 0.076 0.692 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.373 0.302 -0.119 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.240 -0.225 -0.232 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.452 1.671 -0.218 0.00 0.00 +0.253 C ATOM 32 O LIG 1 -0.554 2.444 0.093 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.763 2.181 -0.768 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -2.806 3.349 -1.588 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -4.077 3.732 -2.081 0.00 0.00 +0.072 A ATOM 36 C LIG 1 -4.189 4.858 -2.885 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -3.084 5.631 -3.240 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -1.828 5.269 -2.784 0.00 0.00 +0.001 A ATOM 39 N LIG 1 -5.206 3.054 -1.824 0.00 0.00 -0.251 NA ATOM 40 C LIG 1 -5.129 1.953 -1.055 0.00 0.00 +0.157 A ATOM 41 C LIG 1 -1.689 4.142 -1.973 0.00 0.00 +0.011 A ATOM 42 C LIG 1 -3.953 1.481 -0.513 0.00 0.00 +0.148 A BRANCH 42 43 ATOM 43 O LIG 1 -3.970 0.360 0.266 0.00 0.00 -0.504 OA ATOM 44 H LIG 1 -4.650 -0.279 -0.038 0.00 0.00 +0.292 HD ENDBRANCH 42 43 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6