REMARK Name = BDB027020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.673 2.467 2.409 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 0.122 1.543 1.803 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.337 1.379 1.930 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.316 0.782 1.061 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.554 0.885 1.698 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -4.748 0.395 1.146 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -4.726 -0.228 -0.117 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.493 -0.309 -0.781 0.00 0.00 +0.011 A ATOM 9 N LIG 1 -3.354 1.541 2.888 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -4.084 1.769 3.549 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -2.303 0.185 -0.217 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -2.034 1.856 3.029 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -5.972 -0.755 -0.710 0.00 0.00 +0.093 A ATOM 14 N LIG 1 -7.119 -0.123 -0.358 0.00 0.00 -0.149 NA ATOM 15 N LIG 1 -8.331 -0.537 -0.851 0.00 0.00 -0.157 NA ATOM 16 C LIG 1 -8.378 -1.585 -1.691 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -7.244 -2.268 -2.077 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.017 -1.845 -1.574 0.00 0.00 +0.032 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 0.926 0.543 0.925 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 1.230 1.025 -0.487 0.00 0.00 -0.023 A ATOM 21 C LIG 1 1.347 2.385 -0.811 0.00 0.00 +0.005 A ATOM 22 C LIG 1 1.635 2.783 -2.119 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.815 1.830 -3.119 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.715 0.476 -2.813 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.429 0.076 -1.507 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 2.118 0.007 1.633 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 2.455 -0.816 1.137 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 3.235 0.937 1.837 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 4.384 0.834 0.811 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 4.954 -0.554 0.614 0.00 0.00 -0.046 A ATOM 31 C LIG 1 4.981 -1.125 -0.667 0.00 0.00 +0.005 A ATOM 32 C LIG 1 5.506 -2.404 -0.864 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.015 -3.116 0.219 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 6.661 -4.693 -0.022 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 6.007 -2.559 1.495 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.481 -1.280 1.691 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8