REMARK Name = BDB046733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.447 -3.456 2.743 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.427 -2.636 1.565 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -1.568 -1.551 1.349 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.849 -1.027 0.084 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -1.162 0.051 -0.431 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -0.169 0.615 0.381 0.00 0.00 +0.153 A ATOM 7 C LIG 1 0.126 0.071 1.659 0.00 0.00 +0.092 A ATOM 8 N LIG 1 -2.880 -1.790 -0.477 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -3.459 -1.581 -1.772 0.00 0.00 +0.154 C ATOM 10 C LIG 1 -0.584 -1.024 2.158 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -3.256 -2.803 0.434 0.00 0.00 +0.330 A ATOM 12 O LIG 1 -4.118 -3.651 0.273 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 13 ATOM 13 N LIG 1 1.205 0.623 2.422 0.00 0.00 -0.213 N ATOM 14 H LIG 1 1.434 1.596 2.208 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 2.623 -0.296 2.566 0.00 0.00 +0.072 S ATOM 16 O LIG 1 2.306 -1.565 3.185 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 3.627 0.585 3.123 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 3.072 -0.608 0.870 0.00 0.00 +0.109 A ATOM 19 C LIG 1 3.801 0.355 0.165 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.141 0.118 -1.168 0.00 0.00 +0.022 A ATOM 21 C LIG 1 3.762 -1.078 -1.780 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 4.173 -1.359 -3.426 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 3.055 -2.048 -1.067 0.00 0.00 +0.022 A ATOM 24 C LIG 1 2.713 -1.819 0.267 0.00 0.00 +0.030 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 7 13 BRANCH 6 25 ATOM 25 O LIG 1 0.629 1.661 -0.044 0.00 0.00 -0.454 OA BRANCH 25 26 ATOM 26 C LIG 1 0.027 2.663 -0.767 0.00 0.00 +0.129 A ATOM 27 C LIG 1 -1.067 3.377 -0.274 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -1.615 4.409 -1.036 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -1.061 4.733 -2.275 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.046 4.031 -2.753 0.00 0.00 +0.004 A ATOM 31 C LIG 1 0.598 2.999 -1.994 0.00 0.00 +0.046 A ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 5