REMARK Name = BDB037734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.074 -2.086 -0.313 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.868 -1.048 -0.285 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.530 0.295 -0.269 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.749 1.025 -0.211 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.780 0.166 -0.245 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.900 0.742 -0.303 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.683 -0.316 0.516 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.242 -1.073 -0.296 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.416 -1.740 -0.036 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.351 -2.543 -0.151 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.183 -2.186 -0.290 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -4.242 -2.069 0.815 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -5.141 -3.302 0.816 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.179 -3.961 -0.451 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -5.210 -3.040 -1.538 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -3.853 -2.359 -1.662 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 -1.925 2.500 -0.180 0.00 0.00 +0.268 C ATOM 18 N LIG 1 -3.179 3.066 0.119 0.00 0.00 -0.284 N ATOM 19 C LIG 1 -3.364 4.478 -0.189 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -0.968 3.236 -0.424 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.306 2.334 0.740 0.00 0.00 +0.176 C ATOM 22 C LIG 1 -5.059 3.173 1.784 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 C LIG 1 -5.268 1.834 -0.273 0.00 0.00 +0.085 C ATOM 24 N LIG 1 -6.051 1.452 -1.043 0.00 0.00 -0.195 NA ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 25 ATOM 25 N LIG 1 3.128 -0.093 0.568 0.00 0.00 -0.299 N ATOM 26 H LIG 1 3.701 -0.866 0.243 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.672 0.886 1.363 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.992 1.655 2.033 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 5.159 0.962 1.403 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.956 0.511 0.341 0.00 0.00 +0.025 A ATOM 31 C LIG 1 7.357 0.613 0.407 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.946 1.164 1.556 0.00 0.00 +0.012 A ATOM 33 C LIG 1 7.154 1.626 2.607 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.765 1.532 2.528 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 8.215 0.110 -0.729 0.00 0.00 +0.417 C ATOM 36 F LIG 1 7.610 0.227 -1.944 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.528 -1.208 -0.592 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.401 0.769 -0.839 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 7 25 BRANCH 6 39 ATOM 39 C LIG 1 1.444 0.850 -1.725 0.00 0.00 -0.001 C ATOM 40 C LIG 1 2.621 1.746 -2.033 0.00 0.00 +0.004 C ATOM 41 C LIG 1 1.257 2.103 -2.546 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 -0.274 -4.393 0.514 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -0.170 -3.472 -0.694 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9