REMARK Name = BDB050302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.619 2.881 3.708 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 3.860 1.535 -1.011 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.746 2.291 -1.368 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.913 2.835 -0.379 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.228 2.602 0.981 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.359 3.142 1.946 0.00 0.00 +0.045 A ATOM 7 C LIG 1 0.243 3.913 1.575 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -0.042 4.138 0.234 0.00 0.00 +0.002 A ATOM 9 N LIG 1 3.332 1.889 1.319 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 0.789 3.596 -0.740 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.117 1.381 0.338 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 4.694 1.421 -3.203 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.726 0.959 -2.067 0.00 0.00 +0.246 C ATOM 14 N LIG 1 5.514 -0.115 -1.712 0.00 0.00 -0.311 N ATOM 15 H LIG 1 5.280 -0.639 -0.874 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 6.269 -0.849 -2.715 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 7.309 -1.783 -2.095 0.00 0.00 +0.093 C BRANCH 17 18 ATOM 18 C LIG 1 6.680 -2.881 -1.311 0.00 0.00 +0.106 A ATOM 19 O LIG 1 6.099 -2.526 -0.128 0.00 0.00 -0.468 OA ATOM 20 C LIG 1 5.592 -3.661 0.420 0.00 0.00 +0.195 A ATOM 21 C LIG 1 5.837 -4.740 -0.396 0.00 0.00 +0.041 A ATOM 22 C LIG 1 6.542 -4.237 -1.517 0.00 0.00 +0.044 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 0.973 0.936 3.941 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 -0.812 1.152 3.969 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -1.581 0.952 2.807 0.00 0.00 +0.085 A ATOM 26 C LIG 1 -2.975 1.172 2.904 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.765 1.003 1.757 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -3.179 0.621 0.552 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -1.811 0.441 0.537 0.00 0.00 +0.124 A ATOM 30 C LIG 1 -3.561 1.557 4.121 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -2.780 1.732 5.259 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -1.022 0.581 1.628 0.00 0.00 -0.253 NA ATOM 33 C LIG 1 -1.407 1.531 5.184 0.00 0.00 +0.018 A BRANCH 28 34 ATOM 34 C LIG 1 -4.020 0.457 -0.653 0.00 0.00 +0.246 C ATOM 35 N LIG 1 -3.595 -0.468 -1.585 0.00 0.00 -0.311 N ATOM 36 H LIG 1 -2.809 -1.069 -1.381 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -5.048 1.116 -0.758 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.390 -0.791 -2.762 0.00 0.00 +0.112 C BRANCH 38 39 ATOM 39 C LIG 1 -5.074 -2.157 -2.661 0.00 0.00 +0.093 C BRANCH 39 40 ATOM 40 C LIG 1 -6.211 -2.166 -1.706 0.00 0.00 +0.106 A ATOM 41 O LIG 1 -7.439 -1.886 -2.228 0.00 0.00 -0.468 OA ATOM 42 C LIG 1 -8.326 -1.938 -1.202 0.00 0.00 +0.195 A ATOM 43 C LIG 1 -7.686 -2.261 -0.028 0.00 0.00 +0.041 A ATOM 44 C LIG 1 -6.317 -2.414 -0.354 0.00 0.00 +0.044 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11