REMARK Name = BDB000028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.558 -0.619 -0.908 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -0.467 0.294 -0.451 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.639 -1.114 -1.437 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.863 -0.608 -1.018 0.00 0.00 +0.071 A ATOM 5 C LIG 1 2.163 0.471 -0.077 0.00 0.00 +0.256 C ATOM 6 N LIG 1 3.526 0.567 0.002 0.00 0.00 -0.222 N ATOM 7 C LIG 1 4.135 -0.332 -0.825 0.00 0.00 +0.255 C ATOM 8 O LIG 1 5.322 -0.517 -1.007 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 1.315 1.153 0.469 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 3.075 -1.091 -1.481 0.00 0.00 +0.051 A ATOM 11 C LIG 1 3.153 -2.115 -2.401 0.00 0.00 +0.014 A ATOM 12 C LIG 1 1.946 -2.644 -2.858 0.00 0.00 +0.003 A ATOM 13 C LIG 1 0.710 -2.150 -2.381 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 4.210 1.533 0.850 0.00 0.00 +0.171 C ATOM 15 C LIG 1 5.119 0.791 1.829 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.707 -0.099 2.571 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 6.450 1.127 1.815 0.00 0.00 -0.255 N ATOM 18 H LIG 1 7.032 0.614 2.464 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 7.138 1.742 0.801 0.00 0.00 +0.219 C ATOM 20 O LIG 1 8.366 1.754 0.796 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 6.326 2.340 -0.321 0.00 0.00 +0.098 C ATOM 22 C LIG 1 4.907 2.670 0.106 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 28 ATOM 23 C LIG 1 -6.949 -2.424 -0.192 0.00 0.00 +0.173 C ATOM 24 N LIG 1 -5.598 -2.896 -0.380 0.00 0.00 -0.267 N ATOM 25 C LIG 1 -4.467 -2.122 -0.473 0.00 0.00 +0.072 A ATOM 26 C LIG 1 -3.421 -3.023 -0.642 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -2.103 -2.545 -0.781 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -1.847 -1.166 -0.736 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -2.937 -0.291 -0.543 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.039 -4.293 -0.622 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -4.262 -0.739 -0.425 0.00 0.00 +0.076 A ATOM 32 N LIG 1 -5.362 -4.220 -0.462 0.00 0.00 -0.179 NA BRANCH 29 33 ATOM 33 O LIG 1 -2.678 1.070 -0.539 0.00 0.00 -0.454 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.015 1.759 0.605 0.00 0.00 +0.129 A ATOM 35 C LIG 1 -2.746 1.280 1.892 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -3.088 2.054 3.002 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.680 3.299 2.816 0.00 0.00 +0.124 A ATOM 38 F LIG 1 -4.007 4.040 3.883 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -3.931 3.791 1.539 0.00 0.00 +0.042 A ATOM 40 C LIG 1 -3.590 3.020 0.427 0.00 0.00 +0.049 A ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 28 TORSDOF 5