REMARK Name = BDB059502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.609 0.937 1.091 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.129 -0.013 0.834 0.00 0.00 +0.251 C ATOM 3 N LIG 1 0.362 -1.307 0.810 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.162 -2.001 0.296 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.545 0.110 0.506 0.00 0.00 +0.074 A ATOM 6 S LIG 1 -2.193 1.671 0.191 0.00 0.00 -0.088 S ATOM 7 C LIG 1 -3.743 1.046 -0.089 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -4.915 1.908 -0.427 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -6.023 1.029 -1.026 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -6.229 -0.203 -0.240 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -5.078 -1.106 -0.141 0.00 0.00 +0.144 C ATOM 12 C LIG 1 -7.488 -0.799 -0.095 0.00 0.00 +0.254 C ATOM 13 O LIG 1 -7.595 -2.025 -0.029 0.00 0.00 -0.269 OA ATOM 14 C LIG 1 -3.811 -0.325 0.058 0.00 0.00 -0.019 A ATOM 15 C LIG 1 -2.530 -0.861 0.406 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 -8.662 0.058 -0.027 0.00 0.00 +0.074 A ATOM 17 S LIG 1 -8.732 1.389 1.054 0.00 0.00 -0.092 S ATOM 18 C LIG 1 -10.333 1.767 0.587 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -10.828 0.872 -0.335 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -9.870 -0.129 -0.671 0.00 0.00 +0.021 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 21 ATOM 21 C LIG 1 1.790 -1.567 0.935 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 2.532 -1.279 -0.380 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 1.984 -2.136 -1.401 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 2.372 -1.846 -2.246 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 4.050 -1.546 -0.261 0.00 0.00 +0.117 C BRANCH 25 26 ATOM 26 N LIG 1 4.758 -0.762 0.761 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 6.157 -1.207 0.919 0.00 0.00 +0.120 C ATOM 28 C LIG 1 7.187 -0.335 0.241 0.00 0.00 -0.030 A ATOM 29 C LIG 1 7.034 1.059 0.333 0.00 0.00 -0.042 A ATOM 30 C LIG 1 8.007 1.911 -0.190 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.128 1.374 -0.821 0.00 0.00 +0.000 A ATOM 32 C LIG 1 9.283 -0.010 -0.921 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.790 1.559 1.016 0.00 0.00 +0.051 C ATOM 34 C LIG 1 8.319 -0.866 -0.385 0.00 0.00 +0.005 A ATOM 35 C LIG 1 4.605 0.696 0.554 0.00 0.00 +0.089 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 7