REMARK Name = BDB010082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.822 -1.845 -0.980 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.839 -0.901 -0.722 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.294 -1.568 -0.301 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.057 -2.903 -0.391 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.770 -3.925 -0.118 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.991 -3.491 0.244 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.418 -2.218 0.366 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.575 -1.203 0.109 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.344 -3.063 -0.801 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.260 0.437 -0.432 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.330 -0.435 -1.224 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.046 -0.724 -0.738 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.176 -1.555 -1.457 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.623 -2.138 -2.648 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.905 -1.871 -3.130 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.754 -1.021 -2.421 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.976 -4.587 0.550 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.131 -4.435 0.907 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.407 -5.814 0.378 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -1.469 -5.715 0.090 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.970 0.113 0.250 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.226 0.719 0.575 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.289 0.536 0.753 0.00 0.00 +0.074 C ATOM 24 C LIG 1 -3.702 -0.178 2.043 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.376 0.627 -0.374 0.00 0.00 -0.020 C ATOM 26 C LIG 1 -3.860 1.517 -1.527 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.781 -0.734 -0.962 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -5.652 1.292 0.191 0.00 0.00 +0.012 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 0.928 0.521 -1.028 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.338 1.400 0.136 0.00 0.00 -0.028 A ATOM 31 C LIG 1 1.671 2.736 -0.142 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.043 3.615 0.879 0.00 0.00 +0.013 A ATOM 33 C LIG 1 2.094 3.179 2.209 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.746 1.852 2.495 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.373 0.973 1.472 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 2.475 4.131 3.317 0.00 0.00 +0.417 C ATOM 37 F LIG 1 3.096 3.513 4.360 0.00 0.00 -0.166 F ATOM 38 F LIG 1 1.394 4.766 3.847 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.325 5.114 2.908 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9