REMARK Name = BDB033389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.656 1.532 -1.463 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.117 0.874 -0.318 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -1.809 -0.341 -0.367 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.079 -0.703 0.991 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -1.578 0.288 1.808 0.00 0.00 +0.102 A ATOM 6 C LIG 1 -2.070 -0.929 -1.634 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -2.795 -2.238 -1.802 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -1.606 -0.256 -2.785 0.00 0.00 +0.006 A ATOM 9 N LIG 1 -1.015 1.241 1.006 0.00 0.00 -0.358 N ATOM 10 H LIG 1 -0.583 2.101 1.321 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -0.909 0.948 -2.702 0.00 0.00 +0.027 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 0.147 2.710 -1.334 0.00 0.00 -0.212 N ATOM 13 H LIG 1 -0.078 3.400 -2.054 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 1.839 2.433 -1.487 0.00 0.00 +0.096 S ATOM 15 O LIG 1 2.485 3.619 -0.963 0.00 0.00 -0.148 OA ATOM 16 O LIG 1 2.080 2.014 -2.853 0.00 0.00 -0.148 OA BRANCH 14 22 ATOM 17 C LIG 1 3.256 -0.783 2.836 0.00 0.00 +0.054 C ATOM 18 C LIG 1 2.873 -0.278 1.490 0.00 0.00 +0.022 A ATOM 19 C LIG 1 2.575 -0.972 0.333 0.00 0.00 +0.118 A ATOM 20 BR LIG 1 2.568 -2.864 0.197 0.00 0.00 -0.028 Br ATOM 21 N LIG 1 2.253 -0.209 -0.766 0.00 0.00 -0.213 NA ATOM 22 C LIG 1 2.303 1.067 -0.435 0.00 0.00 +0.237 A ATOM 23 S LIG 1 2.730 1.408 1.186 0.00 0.00 -0.051 S ENDBRANCH 14 22 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 4 24 ATOM 24 C LIG 1 -2.748 -1.873 1.468 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.290 -2.822 1.862 0.00 0.00 -0.191 NA ENDBRANCH 4 24 TORSDOF 4