REMARK Name = BDB040513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.786 1.147 0.572 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.586 0.782 1.656 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.859 0.230 1.456 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.756 -0.136 2.892 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.373 0.007 0.161 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.556 0.395 -0.924 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 3.047 0.239 -2.578 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.284 0.947 -0.718 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.753 -0.619 -0.034 0.00 0.00 +0.108 C ATOM 10 C LIG 1 4.743 -1.841 -0.951 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.824 -2.658 -0.971 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.869 -2.043 -1.712 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.858 -2.862 -2.304 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 7.077 -1.400 -1.613 0.00 0.00 +0.219 C ATOM 15 O LIG 1 8.060 -1.799 -2.229 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 7.148 -0.246 -0.642 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.791 0.419 -0.475 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.596 1.703 0.779 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.934 1.005 0.538 0.00 0.00 +0.225 C ATOM 20 N LIG 1 -1.592 0.678 0.567 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -1.316 -0.282 0.725 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -3.295 2.178 0.613 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -3.807 -1.005 1.727 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.914 -0.188 0.420 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -3.517 -1.090 -0.766 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 -5.357 0.274 0.184 0.00 0.00 +0.074 A ATOM 27 N LIG 1 -6.352 -0.349 0.875 0.00 0.00 -0.256 NA ATOM 28 C LIG 1 -7.618 0.037 0.593 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -7.907 0.991 -0.363 0.00 0.00 +0.130 A ATOM 30 N LIG 1 -6.945 1.604 -1.081 0.00 0.00 -0.260 NA ATOM 31 C LIG 1 -5.674 1.230 -0.785 0.00 0.00 +0.135 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5