REMARK Name = BDB000020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.738 -0.626 0.398 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -1.328 0.511 -0.213 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -2.666 0.470 -0.663 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -3.395 -0.713 -0.488 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -2.836 -1.838 0.106 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -3.862 -2.805 0.080 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -4.986 -2.350 -0.475 0.00 0.00 -0.178 NA ATOM 8 N LIG 1 -4.686 -1.074 -0.805 0.00 0.00 -0.260 N ATOM 9 C LIG 1 -1.504 -1.795 0.555 0.00 0.00 +0.035 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -0.581 1.767 -0.389 0.00 0.00 -0.013 A ATOM 11 C LIG 1 -0.683 2.796 0.554 0.00 0.00 +0.037 A ATOM 12 C LIG 1 0.041 3.973 0.365 0.00 0.00 +0.107 A ATOM 13 N LIG 1 0.848 4.163 -0.714 0.00 0.00 -0.254 NA ATOM 14 C LIG 1 0.936 3.157 -1.609 0.00 0.00 +0.112 A ATOM 15 C LIG 1 0.249 1.961 -1.495 0.00 0.00 +0.028 A BRANCH 12 16 ATOM 16 C LIG 1 -0.079 5.085 1.384 0.00 0.00 +0.390 C ATOM 17 F LIG 1 -1.335 5.619 1.430 0.00 0.00 -0.202 F ATOM 18 F LIG 1 0.182 4.665 2.657 0.00 0.00 -0.202 F ENDBRANCH 12 16 ENDBRANCH 2 10 BRANCH 8 19 ATOM 19 C LIG 1 -5.698 -0.249 -1.454 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -7.027 -0.244 -0.694 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -8.025 0.686 -1.378 0.00 0.00 +0.162 C ATOM 22 O LIG 1 -7.749 0.877 -2.767 0.00 0.00 -0.380 OA ATOM 23 C LIG 1 -7.304 -0.316 -3.404 0.00 0.00 +0.162 C ATOM 24 C LIG 1 -5.903 -0.662 -2.919 0.00 0.00 +0.055 C ENDBRANCH 8 19 BRANCH 1 25 ATOM 25 N LIG 1 0.589 -0.549 0.882 0.00 0.00 -0.313 N ATOM 26 H LIG 1 1.184 0.073 0.327 0.00 0.00 +0.152 HD BRANCH 25 35 ATOM 27 N LIG 1 4.866 -1.255 1.190 0.00 0.00 -0.222 N ATOM 28 C LIG 1 3.622 -0.815 0.831 0.00 0.00 +0.256 C ATOM 29 O LIG 1 3.302 -0.080 -0.086 0.00 0.00 -0.269 OA ATOM 30 C LIG 1 2.677 -1.370 1.800 0.00 0.00 +0.071 A ATOM 31 C LIG 1 3.416 -2.079 2.732 0.00 0.00 +0.051 A ATOM 32 C LIG 1 2.826 -2.722 3.800 0.00 0.00 +0.014 A ATOM 33 C LIG 1 1.438 -2.625 3.906 0.00 0.00 +0.003 A ATOM 34 C LIG 1 0.686 -1.902 2.951 0.00 0.00 +0.024 A ATOM 35 C LIG 1 1.295 -1.254 1.866 0.00 0.00 +0.044 A ATOM 36 C LIG 1 4.822 -1.982 2.349 0.00 0.00 +0.255 C ATOM 37 O LIG 1 5.739 -2.477 2.974 0.00 0.00 -0.270 OA BRANCH 27 44 ATOM 38 O LIG 1 8.545 1.685 -1.628 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 7.824 0.930 -0.982 0.00 0.00 +0.219 C ATOM 40 N LIG 1 7.310 1.307 0.234 0.00 0.00 -0.255 N ATOM 41 H LIG 1 7.513 2.255 0.523 0.00 0.00 +0.158 HD ATOM 42 C LIG 1 6.412 0.620 1.019 0.00 0.00 +0.240 C ATOM 43 O LIG 1 5.941 1.141 2.029 0.00 0.00 -0.273 OA ATOM 44 C LIG 1 6.115 -0.819 0.584 0.00 0.00 +0.171 C ATOM 45 C LIG 1 6.143 -0.924 -0.939 0.00 0.00 +0.041 C ATOM 46 C LIG 1 7.505 -0.473 -1.446 0.00 0.00 +0.098 C ENDBRANCH 27 44 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 6