REMARK Name = BDB037413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.551 1.821 1.954 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.596 1.240 1.396 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.617 0.478 0.245 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.926 -0.092 0.168 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.613 0.224 1.284 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.578 0.340 -0.632 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.577 1.484 -0.338 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.900 1.227 1.863 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.731 1.750 1.183 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.856 1.966 1.663 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.445 -0.958 -0.922 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.610 -1.729 -0.753 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.796 -2.837 -1.712 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.187 -3.487 -1.589 0.00 0.00 +0.038 C ATOM 15 C LIG 1 -6.292 -2.441 -1.701 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -6.007 -1.190 -0.872 0.00 0.00 +0.019 C ATOM 17 C LIG 1 -4.777 -1.335 0.036 0.00 0.00 +0.109 C ATOM 18 O LIG 1 -1.827 -1.034 -1.992 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -2.763 -3.891 -1.523 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -1.978 -4.722 -1.324 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 1.111 -1.076 -0.427 0.00 0.00 -0.037 A ATOM 22 C LIG 1 1.689 -1.552 0.768 0.00 0.00 +0.007 A ATOM 23 C LIG 1 2.150 -2.876 0.866 0.00 0.00 +0.038 A ATOM 24 C LIG 1 2.038 -3.733 -0.221 0.00 0.00 +0.123 A ATOM 25 F LIG 1 2.461 -5.005 -0.126 0.00 0.00 -0.205 F ATOM 26 C LIG 1 1.486 -3.289 -1.414 0.00 0.00 +0.038 A ATOM 27 C LIG 1 1.043 -1.968 -1.518 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.589 2.167 2.669 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.684 1.755 3.439 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -4.390 2.685 4.207 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.014 4.025 4.198 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.947 4.443 3.403 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.247 3.520 2.622 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 2.909 1.269 -0.914 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.612 0.959 -0.259 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.086 1.084 -2.268 0.00 0.00 +0.245 C ATOM 37 O LIG 1 2.190 1.295 -3.070 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 4.390 0.501 -2.701 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.561 0.605 -1.929 0.00 0.00 +0.025 A ATOM 40 C LIG 1 6.745 -0.049 -2.329 0.00 0.00 +0.056 A ATOM 41 C LIG 1 6.728 -0.819 -3.502 0.00 0.00 +0.012 A ATOM 42 C LIG 1 5.580 -0.888 -4.295 0.00 0.00 +0.001 A ATOM 43 C LIG 1 4.418 -0.216 -3.905 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 8.019 0.073 -1.531 0.00 0.00 +0.417 C ATOM 45 F LIG 1 8.007 -0.663 -0.391 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.273 1.351 -1.154 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.115 -0.336 -2.228 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 1.027 3.599 3.640 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.704 2.131 3.381 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8