REMARK Name = BDB008114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.189 0.526 -1.034 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.270 0.494 0.351 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.678 -0.347 0.745 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.760 1.042 -1.621 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.301 -0.249 -1.762 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.576 0.097 -1.123 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.605 0.148 -0.115 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.665 0.519 -1.852 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -3.705 0.536 -3.076 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.853 0.942 -1.064 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -6.124 0.686 -1.591 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -7.266 1.061 -0.881 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -7.140 1.703 0.350 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.875 1.978 0.871 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.729 1.603 0.165 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -0.998 -1.754 -1.678 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 -3.351 -4.135 -4.421 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -3.826 -3.869 -3.138 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.065 -3.100 -2.249 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -1.817 -2.591 -2.631 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -1.345 -2.861 -3.919 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.104 -3.633 -4.801 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 -3.982 -4.878 -5.379 0.00 0.00 -0.492 OA BRANCH 23 25 ATOM 24 C LIG 1 -5.529 -6.538 -4.532 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -5.364 -5.184 -5.201 0.00 0.00 +0.225 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C LIG 1 0.821 1.064 1.141 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 1.885 -0.037 1.296 0.00 0.00 +0.234 C ATOM 28 N LIG 1 3.178 0.424 1.409 0.00 0.00 -0.310 N ATOM 29 H LIG 1 3.382 1.346 1.042 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.583 -1.228 1.370 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.275 -0.516 1.430 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 5.585 0.201 1.603 0.00 0.00 -0.030 A ATOM 33 C LIG 1 6.090 0.464 2.884 0.00 0.00 +0.008 A ATOM 34 C LIG 1 7.303 1.153 3.066 0.00 0.00 -0.046 A ATOM 35 C LIG 1 7.798 1.398 4.466 0.00 0.00 +0.044 C ATOM 36 C LIG 1 8.012 1.611 1.936 0.00 0.00 -0.031 A ATOM 37 C LIG 1 7.497 1.346 0.654 0.00 0.00 +0.005 A ATOM 38 C LIG 1 6.297 0.655 0.489 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 9.331 2.344 2.045 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 10.457 1.418 2.005 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 10.406 0.881 1.140 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 10.346 0.734 2.751 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 43 ATOM 43 C LIG 1 0.358 1.493 2.542 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -0.810 2.456 2.568 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -1.875 2.234 3.454 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -2.952 3.121 3.512 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.975 4.243 2.688 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -1.920 4.481 1.811 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -0.839 3.598 1.756 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 2 26 TORSDOF 15