REMARK Name = BDB006546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.094 -3.710 0.333 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.044 -2.913 -0.361 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.179 -1.583 -0.869 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.043 -1.220 -1.437 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.243 0.039 -2.028 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.825 0.940 -2.047 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.062 0.598 -1.500 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.905 -2.290 -1.265 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.244 -0.654 -0.892 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.248 -3.336 -0.644 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.889 -4.653 -0.362 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.159 1.603 -1.565 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.441 1.105 -1.663 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.593 0.107 -1.675 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.900 2.801 -1.561 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.606 1.971 -1.616 0.00 0.00 +0.102 C ATOM 17 C LIG 1 6.557 1.630 -2.765 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.240 1.882 -0.246 0.00 0.00 -0.008 A ATOM 19 C LIG 1 7.148 0.880 0.122 0.00 0.00 +0.023 A ATOM 20 C LIG 1 7.666 0.859 1.414 0.00 0.00 +0.036 A ATOM 21 BR LIG 1 8.893 -0.476 1.932 0.00 0.00 -0.049 Br ATOM 22 C LIG 1 7.259 1.835 2.308 0.00 0.00 +0.126 A ATOM 23 N LIG 1 6.375 2.809 1.999 0.00 0.00 -0.262 NA ATOM 24 C LIG 1 5.880 2.804 0.738 0.00 0.00 +0.116 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -2.291 -2.311 -1.738 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.217 -1.465 -0.895 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -4.019 -0.486 -1.497 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.895 0.290 -0.731 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.009 0.103 0.656 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.219 -0.892 1.249 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -3.334 -1.662 0.487 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -5.938 0.925 1.455 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -5.551 1.671 2.590 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -6.498 2.393 3.336 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -7.837 2.406 2.953 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.237 1.692 1.829 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.301 0.959 1.094 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -4.158 1.740 3.088 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -3.871 1.540 4.256 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.267 2.133 2.157 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -3.633 2.247 1.260 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8