REMARK Name = BDB060047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.783 -0.357 0.704 0.00 0.00 +0.099 A ATOM 2 C LIG 1 -1.465 -0.680 1.071 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.036 -2.037 0.977 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.964 -2.992 0.502 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -1.573 -4.320 0.397 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -0.291 -4.744 0.750 0.00 0.00 +0.017 A ATOM 7 C LIG 1 0.623 -3.817 1.227 0.00 0.00 +0.019 A ATOM 8 BR LIG 1 2.359 -4.372 1.722 0.00 0.00 -0.050 Br ATOM 9 N LIG 1 -3.214 -2.672 0.142 0.00 0.00 -0.254 NA ATOM 10 C LIG 1 0.260 -2.478 1.344 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -3.598 -1.379 0.245 0.00 0.00 +0.128 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.376 0.996 0.734 0.00 0.00 +0.342 C ATOM 13 O LIG 1 -4.316 1.330 0.030 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 -2.767 1.769 1.670 0.00 0.00 -0.461 OA BRANCH 14 16 ATOM 15 C LIG 1 -2.571 4.024 0.815 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -3.275 3.107 1.798 0.00 0.00 +0.229 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 2 17 ATOM 17 N LIG 1 -0.534 0.340 1.435 0.00 0.00 -0.313 N ATOM 18 H LIG 1 -1.016 1.105 1.917 0.00 0.00 +0.152 HD BRANCH 17 19 ATOM 19 C LIG 1 0.478 0.885 0.600 0.00 0.00 +0.033 A ATOM 20 C LIG 1 0.824 0.339 -0.642 0.00 0.00 +0.047 A ATOM 21 C LIG 1 1.881 0.873 -1.382 0.00 0.00 +0.049 A ATOM 22 C LIG 1 2.628 1.937 -0.883 0.00 0.00 +0.024 A ATOM 23 C LIG 1 2.304 2.482 0.356 0.00 0.00 +0.004 A ATOM 24 C LIG 1 1.242 1.953 1.094 0.00 0.00 +0.023 A BRANCH 21 25 ATOM 25 N LIG 1 2.258 0.271 -2.620 0.00 0.00 -0.221 N ATOM 26 H LIG 1 1.474 -0.039 -3.200 0.00 0.00 +0.173 HD BRANCH 25 27 ATOM 27 S LIG 1 3.380 -1.000 -2.534 0.00 0.00 +0.040 S ATOM 28 O LIG 1 3.514 -1.466 -1.173 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 3.020 -1.900 -3.610 0.00 0.00 -0.155 OA ATOM 30 C LIG 1 4.877 -0.166 -3.012 0.00 0.00 +0.218 C ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 17 19 ENDBRANCH 2 17 TORSDOF 7