REMARK Name = BDB033803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.385 -0.839 -0.873 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -1.677 -0.476 -0.818 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -2.560 -1.207 -1.533 0.00 0.00 +0.234 A ATOM 4 C LIG 1 -2.204 -2.298 -2.293 0.00 0.00 +0.097 A ATOM 5 BR LIG 1 -3.414 -3.339 -3.289 0.00 0.00 -0.043 Br ATOM 6 C LIG 1 -0.865 -2.593 -2.282 0.00 0.00 +0.135 A ATOM 7 N LIG 1 0.051 -1.887 -1.587 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 0.476 -0.048 -0.119 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -0.058 0.686 0.323 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 4.632 0.113 0.569 0.00 0.00 +0.105 A ATOM 11 C LIG 1 4.130 -0.833 -0.324 0.00 0.00 +0.030 A ATOM 12 C LIG 1 2.753 -0.898 -0.564 0.00 0.00 +0.025 A ATOM 13 C LIG 1 1.862 -0.021 0.067 0.00 0.00 +0.034 A ATOM 14 C LIG 1 2.398 0.926 0.960 0.00 0.00 +0.025 A ATOM 15 C LIG 1 3.772 1.002 1.210 0.00 0.00 +0.030 A BRANCH 10 16 ATOM 16 S LIG 1 6.379 0.196 0.858 0.00 0.00 +0.058 S ATOM 17 O LIG 1 6.663 1.333 1.706 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 7.044 0.006 -0.412 0.00 0.00 -0.153 OA BRANCH 16 20 ATOM 19 C LIG 1 6.411 -1.175 3.184 0.00 0.00 +0.127 C ATOM 20 N LIG 1 6.655 -1.199 1.749 0.00 0.00 -0.193 NA ATOM 21 H LIG 1 7.432 -1.751 1.391 0.00 0.00 +0.148 HD ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 O LIG 1 -3.896 -0.861 -1.494 0.00 0.00 -0.470 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.201 0.339 -0.791 0.00 0.00 +0.203 C ATOM 24 C LIG 1 -5.717 0.457 -0.560 0.00 0.00 +0.155 C ATOM 25 C LIG 1 -5.870 1.921 -0.166 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -4.857 2.666 -1.042 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.898 1.607 -1.592 0.00 0.00 +0.047 C BRANCH 24 28 ATOM 28 O LIG 1 -6.455 0.220 -1.759 0.00 0.00 -0.388 OA ATOM 29 H LIG 1 -7.399 0.275 -1.537 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 7