REMARK Name = BDB060035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.300 -0.563 0.161 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.625 -1.043 -0.938 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.833 -1.014 -0.968 0.00 0.00 +0.165 C ATOM 4 C LIG 1 1.229 -1.783 -2.236 0.00 0.00 +0.068 C ATOM 5 C LIG 1 -0.056 -2.498 -2.694 0.00 0.00 +0.084 C ATOM 6 C LIG 1 -1.164 -1.568 -2.177 0.00 0.00 +0.143 C ATOM 7 O LIG 1 -0.686 -0.176 1.162 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.336 0.440 -1.099 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.602 0.734 -0.672 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.812 1.724 -0.732 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.682 1.319 -1.665 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.388 -0.059 0.245 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.739 0.562 0.473 0.00 0.00 -0.030 A ATOM 14 C LIG 1 5.718 0.520 -0.531 0.00 0.00 +0.013 A ATOM 15 C LIG 1 6.980 1.113 -0.348 0.00 0.00 -0.013 A ATOM 16 C LIG 1 7.281 1.769 0.866 0.00 0.00 +0.022 A ATOM 17 C LIG 1 8.568 2.348 0.990 0.00 0.00 +0.124 A ATOM 18 N LIG 1 9.495 2.297 0.016 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 9.170 1.665 -1.127 0.00 0.00 +0.113 A ATOM 20 C LIG 1 6.282 1.808 1.867 0.00 0.00 +0.012 A ATOM 21 C LIG 1 7.946 1.067 -1.356 0.00 0.00 +0.028 A ATOM 22 C LIG 1 5.030 1.216 1.672 0.00 0.00 +0.006 A BRANCH 17 23 ATOM 23 N LIG 1 8.951 3.029 2.157 0.00 0.00 -0.343 N ATOM 24 H LIG 1 8.324 3.812 2.306 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 8.886 2.400 2.950 0.00 0.00 +0.144 HD ENDBRANCH 17 23 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 C LIG 1 -0.130 -3.917 -2.095 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -1.348 -4.722 -2.536 0.00 0.00 +0.007 C ENDBRANCH 5 26 BRANCH 5 28 ATOM 28 O LIG 1 -0.068 -2.599 -4.115 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 -0.001 -1.705 -4.494 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 -2.850 -0.521 0.107 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -3.450 -1.883 0.556 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -4.929 -1.979 0.162 0.00 0.00 +0.009 C BRANCH 31 34 ATOM 33 C LIG 1 -4.175 -1.678 3.067 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -3.217 -2.267 2.038 0.00 0.00 +0.002 C ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.341 0.610 0.930 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -2.755 0.606 1.774 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -3.200 1.915 0.270 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -3.217 3.006 1.352 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.529 3.055 2.145 0.00 0.00 +0.077 C ATOM 40 C LIG 1 -5.750 2.695 1.309 0.00 0.00 +0.249 C ATOM 41 F LIG 1 -6.112 1.406 1.530 0.00 0.00 -0.206 F ATOM 42 F LIG 1 -6.805 3.446 1.728 0.00 0.00 -0.206 F ATOM 43 C LIG 1 -5.548 2.915 -0.178 0.00 0.00 +0.077 C ATOM 44 C LIG 1 -4.340 2.159 -0.741 0.00 0.00 +0.024 C ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 11