REMARK Name = BDB032935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.152 -0.359 1.589 0.00 0.00 +0.028 A ATOM 2 C LIG 1 1.164 -0.964 0.801 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -0.191 -0.557 0.824 0.00 0.00 -0.004 A ATOM 4 C LIG 1 -0.548 0.494 1.694 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.416 1.068 2.532 0.00 0.00 +0.015 A ATOM 6 C LIG 1 1.743 0.638 2.480 0.00 0.00 +0.024 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.157 -1.274 -0.027 0.00 0.00 -0.017 A ATOM 8 C LIG 1 -2.240 -1.970 0.533 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -3.174 -2.617 -0.279 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.034 -2.585 -1.664 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.960 -1.911 -2.239 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -1.026 -1.263 -1.427 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 4 13 ATOM 13 C LIG 1 -1.930 1.046 1.806 0.00 0.00 +0.250 C ATOM 14 N LIG 1 -2.547 1.308 0.605 0.00 0.00 -0.261 N ATOM 15 H LIG 1 -2.077 1.118 -0.267 0.00 0.00 +0.157 HD ATOM 16 O LIG 1 -2.377 1.256 2.927 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.840 1.741 0.521 0.00 0.00 +0.168 A ATOM 18 S LIG 1 -4.404 1.900 -1.082 0.00 0.00 -0.028 S ATOM 19 C LIG 1 -5.912 2.420 -0.471 0.00 0.00 +0.180 A ATOM 20 C LIG 1 -5.890 2.416 0.909 0.00 0.00 +0.144 A ATOM 21 BR LIG 1 -7.343 2.853 2.052 0.00 0.00 -0.026 Br ATOM 22 N LIG 1 -4.688 2.029 1.474 0.00 0.00 -0.215 NA BRANCH 19 23 ATOM 23 N LIG 1 -7.029 2.764 -1.363 0.00 0.00 -0.021 NA ATOM 24 O LIG 1 -7.600 3.823 -1.083 0.00 0.00 -0.143 OA ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 4 13 BRANCH 1 25 ATOM 25 N LIG 1 3.477 -0.780 1.629 0.00 0.00 -0.344 N ATOM 26 H LIG 1 4.109 -0.086 2.019 0.00 0.00 +0.146 HD BRANCH 25 27 ATOM 27 C LIG 1 4.086 -1.594 0.583 0.00 0.00 +0.101 C BRANCH 27 28 ATOM 28 C LIG 1 4.314 -0.812 -0.714 0.00 0.00 +0.018 C BRANCH 28 30 ATOM 29 C LIG 1 5.580 1.032 -1.876 0.00 0.00 +0.004 C ATOM 30 C LIG 1 5.320 0.331 -0.552 0.00 0.00 -0.002 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 8