REMARK Name = BDB010257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.676 -0.636 0.652 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.300 -0.800 0.499 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.368 -1.751 1.254 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.706 -1.758 0.992 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.890 -0.845 0.051 0.00 0.00 +0.199 A ATOM 6 N LIG 1 -0.219 -2.568 2.137 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.542 -2.381 2.207 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.691 -0.240 -0.281 0.00 0.00 -0.312 N ATOM 9 N LIG 1 -2.274 -1.473 1.519 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.206 -0.585 -0.520 0.00 0.00 +0.280 C ATOM 11 N LIG 1 4.202 -1.309 0.093 0.00 0.00 -0.309 N ATOM 12 H LIG 1 3.896 -1.989 0.784 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.417 0.177 -1.458 0.00 0.00 -0.267 OA BRANCH 11 14 ATOM 14 C LIG 1 5.564 -1.333 -0.371 0.00 0.00 +0.108 C BRANCH 14 15 ATOM 15 C LIG 1 5.742 -2.474 -1.320 0.00 0.00 +0.006 C ATOM 16 C LIG 1 7.060 -3.201 -1.405 0.00 0.00 +0.005 C ATOM 17 C LIG 1 5.862 -3.889 -0.810 0.00 0.00 +0.005 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 -2.410 0.318 -0.032 0.00 0.00 -0.324 N ATOM 19 H LIG 1 -1.899 1.176 -0.193 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 -4.053 1.110 1.653 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.831 0.565 0.244 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 -4.735 -0.635 -0.039 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -6.240 -0.324 -0.286 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -6.226 -1.454 -1.335 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -4.715 -1.193 -1.490 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 26 ATOM 26 C LIG 1 -2.281 -3.275 3.166 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -1.805 -4.154 3.866 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.612 -3.028 3.217 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -3.945 -3.679 3.867 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 0.520 0.757 -1.328 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.871 2.157 -0.875 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.451 2.686 0.355 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.770 3.999 0.716 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.517 4.816 -0.143 0.00 0.00 +0.055 A ATOM 35 C LIG 1 1.924 4.298 -1.379 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.604 2.986 -1.739 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 1.843 6.239 0.241 0.00 0.00 +0.417 C ATOM 38 F LIG 1 2.984 6.705 -0.338 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.858 7.107 -0.118 0.00 0.00 -0.166 F ATOM 40 F LIG 1 2.014 6.403 1.583 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 11