REMARK Name = BDB020113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.632 -0.229 1.640 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.540 1.169 1.531 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.324 1.805 1.229 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.181 1.013 1.049 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.261 -0.383 1.127 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -1.478 -0.997 1.442 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.252 3.267 1.115 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.084 3.944 -0.108 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -1.001 5.311 -0.178 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -1.102 6.017 0.967 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -1.280 5.438 2.206 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.354 4.051 2.277 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.982 3.165 -1.416 0.00 0.00 +0.435 C ATOM 14 F LIG 1 0.156 2.407 -1.496 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.960 3.954 -2.531 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -2.017 2.296 -1.615 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 0.928 -1.244 0.889 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.846 -0.760 -0.015 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.601 0.036 -0.586 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.023 -2.324 1.460 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 2.994 -1.538 -0.430 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.175 -0.622 -0.718 0.00 0.00 -0.027 A ATOM 23 C LIG 1 5.339 -0.728 0.066 0.00 0.00 +0.011 A ATOM 24 C LIG 1 6.448 0.099 -0.164 0.00 0.00 -0.015 A ATOM 25 C LIG 1 7.674 0.001 0.691 0.00 0.00 +0.047 C ATOM 26 C LIG 1 6.370 1.056 -1.176 0.00 0.00 +0.126 A ATOM 27 F LIG 1 7.406 1.876 -1.403 0.00 0.00 -0.205 F ATOM 28 C LIG 1 5.230 1.184 -1.961 0.00 0.00 +0.039 A ATOM 29 C LIG 1 4.136 0.349 -1.735 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 2.634 -2.347 -1.655 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.017 -3.718 -1.511 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.424 -3.582 -2.020 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -3.954 -0.892 1.967 0.00 0.00 +0.161 C BRANCH 33 35 ATOM 34 C LIG 1 -5.015 -1.491 -0.275 0.00 0.00 +0.058 A ATOM 35 N LIG 1 -4.909 -0.755 0.886 0.00 0.00 -0.293 N ATOM 36 C LIG 1 -5.847 0.249 0.841 0.00 0.00 +0.296 A ATOM 37 N LIG 1 -6.104 1.172 1.697 0.00 0.00 -0.250 NA ATOM 38 H LIG 1 -6.873 1.722 1.299 0.00 0.00 +0.191 HD ATOM 39 O LIG 1 -6.581 0.192 -0.332 0.00 0.00 -0.431 OA ATOM 40 C LIG 1 -5.993 -0.906 -0.967 0.00 0.00 +0.220 A BRANCH 34 42 ATOM 41 C LIG 1 -4.619 -3.945 0.018 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.183 -2.660 -0.671 0.00 0.00 +0.053 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9