REMARK Name = BDB005932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.511 1.496 -0.610 0.00 0.00 +0.115 A ATOM 2 N LIG 1 -0.756 0.335 -0.691 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.568 -0.727 -0.320 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.750 -0.111 0.085 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.805 -0.852 0.615 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.598 -2.215 0.705 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.471 -2.832 0.279 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.446 -2.122 -0.261 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.709 1.235 -0.131 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.630 -3.116 1.275 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.715 -2.635 1.905 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.984 -1.692 2.119 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.427 -3.696 2.314 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.473 -3.648 2.942 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.784 -4.837 1.913 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.599 -4.409 1.237 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.335 -2.916 -0.755 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.511 -3.617 0.114 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.570 -4.360 -0.397 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.640 -5.192 0.654 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.750 -4.395 -1.771 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.947 -3.751 -2.651 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.086 -3.051 -2.122 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.059 2.874 -1.049 0.00 0.00 +0.065 C BRANCH 24 26 ATOM 25 C LIG 1 -1.106 4.392 -3.118 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -1.703 3.176 -2.422 0.00 0.00 +0.008 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 -1.448 3.939 0.001 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 S LIG 1 -0.433 3.865 1.527 0.00 0.00 -0.163 S ATOM 29 C LIG 1 1.016 4.791 0.962 0.00 0.00 +0.084 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 0.639 0.279 -1.094 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 1.650 0.742 -0.024 0.00 0.00 +0.009 C ATOM 32 C LIG 1 3.091 0.650 -0.569 0.00 0.00 +0.005 C ATOM 33 C LIG 1 3.783 -0.646 -0.158 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.886 -0.791 1.371 0.00 0.00 -0.014 C ATOM 35 C LIG 1 5.261 -0.357 1.882 0.00 0.00 +0.007 C ATOM 36 C LIG 1 2.779 -0.021 2.112 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.485 -0.012 1.309 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8