REMARK Name = BDB041000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.196 2.434 0.042 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.647 1.231 0.622 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.740 0.014 -0.042 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.121 -0.923 0.956 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -1.084 -0.354 2.170 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.535 -0.035 -1.519 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.517 1.012 -1.935 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.110 0.978 1.914 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.244 2.395 -1.302 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.595 3.419 -1.899 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.238 -1.445 -1.999 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.115 -2.042 -2.928 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.867 -3.321 -3.433 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.260 -4.014 -3.018 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.494 -5.243 -3.497 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.145 -3.454 -2.107 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.897 -2.176 -1.601 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -1.729 1.821 2.873 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.613 1.514 4.236 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.242 2.320 5.188 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.009 3.411 4.782 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.166 3.688 3.424 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.537 2.888 2.469 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.905 0.705 -1.538 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.112 0.783 -0.551 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.942 0.829 -2.438 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.783 1.027 -3.636 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.319 0.730 -1.878 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.605 -0.014 -0.725 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.921 -0.091 -0.234 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.942 0.598 -0.908 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.661 1.328 -2.063 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.355 1.390 -2.549 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.221 -0.880 1.018 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.447 -1.995 1.135 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.000 -0.152 2.147 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.510 -1.310 1.092 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.736 4.875 0.338 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.097 3.673 0.772 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.550 -2.362 0.850 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -2.824 -2.455 0.121 0.00 0.00 -0.297 NA ATOM 42 C LIG 1 -3.957 -1.909 0.875 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -5.166 -2.494 0.156 0.00 0.00 +0.017 C ATOM 44 C LIG 1 -4.647 -3.739 -0.554 0.00 0.00 +0.017 C ATOM 45 C LIG 1 -3.190 -3.849 -0.136 0.00 0.00 +0.085 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8