REMARK Name = BDB033956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.174 1.924 -1.366 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.200 3.945 -1.798 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.413 3.088 -0.920 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -0.133 3.073 0.058 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.070 3.854 -3.014 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 1.707 5.942 -2.092 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.040 5.000 -1.107 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -2.092 1.451 -0.215 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.053 0.533 -0.587 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -2.979 0.107 -1.501 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.004 1.908 0.924 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.018 -0.104 0.325 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.359 -1.107 1.295 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -2.699 -2.269 0.583 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -3.469 -3.258 -0.044 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.852 -4.319 -0.710 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.462 -4.405 -0.750 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -0.687 -3.433 -0.121 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.302 -2.370 0.542 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -4.949 0.906 1.050 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -4.385 1.525 2.248 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -3.427 1.836 2.021 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -4.897 2.377 2.467 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -0.287 0.805 -1.932 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 0.767 0.315 -0.983 0.00 0.00 +0.081 A ATOM 26 S LIG 1 1.947 -0.805 -1.535 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.640 -0.851 0.035 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.946 0.009 0.873 0.00 0.00 +0.053 A ATOM 29 C LIG 1 2.219 0.283 2.309 0.00 0.00 +0.067 C ATOM 30 N LIG 1 0.879 0.665 0.279 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 3.772 -1.734 0.313 0.00 0.00 -0.009 A ATOM 32 C LIG 1 4.980 -1.602 -0.388 0.00 0.00 +0.010 A ATOM 33 C LIG 1 6.058 -2.447 -0.110 0.00 0.00 +0.020 A ATOM 34 C LIG 1 5.933 -3.429 0.871 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 7.260 -4.469 1.213 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 4.741 -3.572 1.577 0.00 0.00 +0.020 A ATOM 37 C LIG 1 3.664 -2.726 1.299 0.00 0.00 +0.010 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11