REMARK Name = BDB010244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.736 -0.559 -1.860 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.833 -0.556 -0.808 0.00 0.00 -0.317 N ATOM 3 C LIG 1 -0.364 -1.067 -1.270 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.111 -1.359 -2.599 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.003 -1.901 -3.439 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.173 -2.160 -2.843 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.510 -1.905 -1.558 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.621 -1.330 -0.728 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.159 -1.016 -2.957 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.165 -0.089 -1.752 0.00 0.00 +0.181 C ATOM 11 C LIG 1 3.849 -0.056 -3.118 0.00 0.00 +0.046 C BRANCH 10 12 ATOM 12 O LIG 1 3.815 -1.011 -0.871 0.00 0.00 -0.369 OA BRANCH 12 13 ATOM 13 C LIG 1 5.061 -0.539 -0.360 0.00 0.00 +0.163 C BRANCH 13 15 ATOM 14 C LIG 1 6.987 -1.129 1.144 0.00 0.00 +0.009 C ATOM 15 C LIG 1 5.603 -1.553 0.656 0.00 0.00 +0.009 C ATOM 16 C LIG 1 4.650 -1.723 1.842 0.00 0.00 +0.009 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 17 ATOM 17 C LIG 1 -3.257 -2.785 -3.681 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.389 -3.066 -3.321 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.878 -3.036 -4.956 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.670 -3.437 -5.366 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.960 -1.029 0.584 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.521 -0.167 0.880 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.352 -1.092 1.052 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.905 -2.515 1.064 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.283 -0.132 0.312 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -3.933 1.381 0.407 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.449 1.656 0.450 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -5.617 0.235 1.024 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 1.126 -0.154 0.562 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 0.529 1.183 0.949 0.00 0.00 -0.028 A ATOM 31 C LIG 1 0.204 1.407 2.297 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.346 2.622 2.710 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.579 3.649 1.786 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.225 3.442 0.447 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.327 2.226 0.033 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.160 4.969 2.235 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -1.848 5.613 1.252 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -0.200 5.838 2.655 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.030 4.839 3.275 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 12