REMARK Name = BDB045932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.074 -0.444 2.055 0.00 0.00 -0.282 N ATOM 2 H LIG 1 0.564 0.441 2.024 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.818 -1.572 2.350 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.386 -2.705 2.533 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -4.082 -0.038 1.395 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -3.227 1.069 1.373 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.856 0.904 1.593 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -1.319 -0.365 1.848 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.179 -1.465 1.882 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -3.554 -1.305 1.663 0.00 0.00 +0.015 A BRANCH 5 12 ATOM 11 O LIG 1 -6.041 1.265 1.430 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 -5.534 0.184 1.155 0.00 0.00 +0.244 C ATOM 13 N LIG 1 -6.226 -0.866 0.587 0.00 0.00 -0.311 N ATOM 14 H LIG 1 -5.718 -1.674 0.255 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -7.634 -0.772 0.249 0.00 0.00 +0.108 C BRANCH 15 16 ATOM 16 C LIG 1 -7.859 -0.594 -1.265 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -9.338 -0.808 -1.630 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -10.234 0.347 -1.186 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -9.732 1.685 -1.719 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.270 1.929 -1.358 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.379 0.768 -1.796 0.00 0.00 +0.005 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 12 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 2.291 -1.355 2.483 0.00 0.00 +0.037 A ATOM 23 C LIG 1 2.971 -0.367 1.758 0.00 0.00 +0.018 A ATOM 24 C LIG 1 4.360 -0.200 1.901 0.00 0.00 -0.029 A ATOM 25 C LIG 1 5.058 -1.042 2.778 0.00 0.00 +0.005 A ATOM 26 C LIG 1 4.388 -2.036 3.491 0.00 0.00 +0.001 A ATOM 27 C LIG 1 3.010 -2.195 3.341 0.00 0.00 +0.013 A BRANCH 24 28 ATOM 28 C LIG 1 5.093 0.861 1.112 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 N LIG 1 5.149 0.587 -0.314 0.00 0.00 -0.257 N ATOM 30 C LIG 1 5.779 -0.582 -0.875 0.00 0.00 +0.121 C ATOM 31 C LIG 1 5.443 -0.429 -2.348 0.00 0.00 +0.256 C ATOM 32 O LIG 1 4.230 0.337 -2.354 0.00 0.00 -0.448 OA ATOM 33 C LIG 1 4.143 1.001 -1.162 0.00 0.00 +0.404 C ATOM 34 O LIG 1 3.261 1.803 -0.898 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 35 C LIG 1 7.266 -0.804 -0.560 0.00 0.00 +0.061 C BRANCH 35 36 ATOM 36 C LIG 1 8.247 0.131 -1.230 0.00 0.00 -0.045 A ATOM 37 C LIG 1 8.285 1.496 -0.919 0.00 0.00 +0.004 A ATOM 38 C LIG 1 9.195 2.345 -1.552 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.083 1.839 -2.498 0.00 0.00 +0.000 A ATOM 40 C LIG 1 10.063 0.482 -2.810 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.153 -0.368 -2.179 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 3 22 TORSDOF 9