REMARK Name = BDB010251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.337 -0.626 -1.486 0.00 0.00 +0.130 A ATOM 2 N LIG 1 -0.035 -0.446 -1.400 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.594 -1.628 -0.958 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.480 -2.499 -0.887 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.382 -3.792 -0.549 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.878 -4.154 -0.304 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.997 -3.376 -0.328 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.875 -2.068 -0.631 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.649 -1.877 -1.198 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.919 0.116 -3.275 0.00 0.00 +0.032 C ATOM 11 C LIG 1 2.326 0.450 -1.898 0.00 0.00 +0.120 C BRANCH 11 12 ATOM 12 N LIG 1 3.381 0.749 -0.904 0.00 0.00 -0.292 NA ATOM 13 C LIG 1 2.836 1.400 0.290 0.00 0.00 +0.106 C BRANCH 12 14 ATOM 14 C LIG 1 4.214 -0.411 -0.534 0.00 0.00 +0.120 C BRANCH 14 15 ATOM 15 C LIG 1 5.535 -0.008 0.097 0.00 0.00 -0.033 A ATOM 16 C LIG 1 5.926 -0.546 1.333 0.00 0.00 +0.005 A ATOM 17 C LIG 1 7.147 -0.190 1.906 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.993 0.702 1.250 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.621 1.236 0.017 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.401 0.880 -0.559 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 21 ATOM 21 C LIG 1 -1.142 -5.591 0.061 0.00 0.00 +0.375 C ATOM 22 O LIG 1 -0.310 -6.471 0.196 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.480 -5.797 0.237 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 -2.960 -4.952 0.076 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 -2.984 -1.233 -0.608 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -2.756 -0.287 -0.325 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.234 -1.734 -0.022 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -5.054 -2.412 -1.122 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -5.037 -0.552 0.554 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.439 0.127 1.821 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -5.363 -0.762 2.672 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -6.272 -0.894 1.437 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.767 0.734 -1.841 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.841 1.833 -0.804 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.941 3.162 -1.246 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -1.045 4.217 -0.336 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.059 3.970 1.043 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.983 2.644 1.489 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.876 1.589 0.578 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.193 5.112 2.022 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -2.488 5.504 2.179 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.740 4.806 3.270 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.507 6.224 1.637 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 12