REMARK Name = BDB047269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.152 0.454 -1.095 0.00 0.00 +0.206 C ATOM 2 O LIG 1 -2.760 0.671 -0.792 0.00 0.00 -0.474 OA ATOM 3 C LIG 1 -2.175 -0.209 0.076 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -2.892 -1.060 0.915 0.00 0.00 -0.005 A ATOM 5 C LIG 1 -2.190 -1.927 1.762 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -0.791 -1.923 1.786 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.080 -1.052 0.962 0.00 0.00 +0.124 A ATOM 8 C LIG 1 -4.390 -1.075 0.901 0.00 0.00 +0.043 C ATOM 9 C LIG 1 -0.781 -0.197 0.110 0.00 0.00 +0.091 A ATOM 10 C LIG 1 -4.941 0.156 0.191 0.00 0.00 +0.064 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -6.103 1.852 -2.103 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -4.625 1.778 -1.743 0.00 0.00 +0.056 C ENDBRANCH 1 12 BRANCH 1 13 ATOM 13 C LIG 1 -4.322 -0.671 -2.135 0.00 0.00 +0.349 C ATOM 14 O LIG 1 -5.231 -1.488 -2.177 0.00 0.00 -0.246 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.367 -0.686 -3.088 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -3.597 -1.451 -3.654 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 17 ATOM 17 O LIG 1 1.281 -0.943 0.891 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 2.049 -1.761 1.773 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 C LIG 1 3.524 -1.458 1.543 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 3.869 -0.012 1.896 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 5.256 0.235 1.664 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 5.655 0.725 0.449 0.00 0.00 +0.139 A ATOM 23 C LIG 1 6.998 1.132 0.344 0.00 0.00 +0.084 A ATOM 24 CL LIG 1 8.077 1.028 1.693 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 7.505 1.639 -0.855 0.00 0.00 +0.043 A ATOM 26 C LIG 1 6.671 1.738 -1.963 0.00 0.00 +0.043 A ATOM 27 CL LIG 1 7.285 2.359 -3.445 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 5.341 1.333 -1.882 0.00 0.00 +0.023 A ATOM 29 C LIG 1 4.835 0.825 -0.680 0.00 0.00 +0.048 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 7 17 TORSDOF 9