REMARK Name = BDB040996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.418 -2.531 -0.386 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.137 -2.219 0.085 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.289 -0.945 0.402 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.527 -1.117 1.064 0.00 0.00 +0.083 A ATOM 5 N LIG 1 1.859 -2.413 1.135 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.522 0.273 0.109 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.533 -0.078 -1.012 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.945 -3.054 0.353 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.216 -1.469 -0.867 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.362 -1.662 -1.288 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.014 0.784 1.453 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.747 -0.005 2.359 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.163 0.513 3.588 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.853 1.825 3.920 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.249 2.320 5.100 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.137 2.630 3.046 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.721 2.114 1.818 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 1.291 -4.320 -0.201 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.245 -5.116 0.451 0.00 0.00 +0.028 A ATOM 20 C LIG 1 2.621 -6.347 -0.090 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.063 -6.781 -1.291 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.138 -5.981 -1.961 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.757 -4.748 -1.424 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.439 0.993 -1.449 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.546 1.092 -2.450 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.518 1.404 -0.696 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.793 0.972 0.414 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.421 2.397 -1.340 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.769 2.420 -0.958 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.662 3.338 -1.534 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -6.176 4.251 -2.483 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.830 4.241 -2.855 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.952 3.319 -2.284 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.109 3.366 -1.106 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.935 3.889 -2.056 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.608 2.131 -0.823 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.305 4.118 0.012 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.950 -3.769 1.124 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.097 -3.808 -0.138 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 2.412 -0.071 1.685 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 2.885 0.884 0.662 0.00 0.00 -0.294 NA ATOM 42 C LIG 1 3.417 2.091 1.332 0.00 0.00 +0.100 C ATOM 43 C LIG 1 4.460 2.836 0.475 0.00 0.00 +0.100 C ATOM 44 N LIG 1 5.683 2.033 0.278 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 5.370 0.595 0.135 0.00 0.00 +0.100 C ATOM 46 C LIG 1 3.900 0.284 -0.233 0.00 0.00 +0.100 C BRANCH 44 47 ATOM 47 C LIG 1 6.499 2.578 -0.836 0.00 0.00 +0.198 C BRANCH 47 48 ATOM 48 C LIG 1 7.961 2.098 -0.973 0.00 0.00 +0.402 C ATOM 49 F LIG 1 8.590 2.810 -1.941 0.00 0.00 -0.169 F ATOM 50 F LIG 1 8.041 0.796 -1.326 0.00 0.00 -0.169 F ATOM 51 F LIG 1 8.661 2.268 0.169 0.00 0.00 -0.169 F ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10