REMARK Name = BDB050324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.169 2.533 -0.609 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.450 1.587 -0.062 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.973 0.454 -0.718 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.609 0.348 -1.036 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.739 1.407 -0.683 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.377 1.263 -1.008 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.903 0.120 -1.676 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.774 -0.906 -2.018 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -3.219 2.510 -0.060 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -3.122 -0.793 -1.697 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.542 2.587 0.229 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -7.313 2.907 0.489 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -6.871 1.779 0.310 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -7.627 0.638 0.467 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -7.158 -0.248 0.597 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.979 0.734 0.968 0.00 0.00 +0.147 C BRANCH 16 17 ATOM 17 C LIG 1 -9.635 -0.597 0.798 0.00 0.00 +0.007 A ATOM 18 S LIG 1 -9.557 -1.767 2.049 0.00 0.00 -0.100 S ATOM 19 C LIG 1 -10.468 -2.893 1.139 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -10.821 -2.395 -0.096 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -10.340 -1.069 -0.293 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 S LIG 1 0.187 2.167 1.387 0.00 0.00 -0.050 S BRANCH 22 23 ATOM 23 C LIG 1 1.372 0.817 1.310 0.00 0.00 +0.045 A ATOM 24 C LIG 1 2.739 1.044 1.070 0.00 0.00 +0.085 A ATOM 25 C LIG 1 3.591 -0.086 1.030 0.00 0.00 +0.002 A ATOM 26 C LIG 1 4.961 0.104 0.786 0.00 0.00 +0.024 A ATOM 27 C LIG 1 5.463 1.389 0.586 0.00 0.00 +0.055 A ATOM 28 C LIG 1 4.571 2.442 0.663 0.00 0.00 +0.124 A ATOM 29 C LIG 1 3.081 -1.379 1.235 0.00 0.00 +0.010 A ATOM 30 C LIG 1 1.727 -1.576 1.482 0.00 0.00 +0.002 A ATOM 31 N LIG 1 3.243 2.289 0.889 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 0.874 -0.480 1.522 0.00 0.00 +0.018 A BRANCH 27 33 ATOM 33 C LIG 1 6.892 1.679 0.328 0.00 0.00 +0.246 C ATOM 34 N LIG 1 7.641 0.655 -0.212 0.00 0.00 -0.307 N ATOM 35 H LIG 1 7.166 -0.116 -0.660 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 7.348 2.790 0.566 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 9.004 0.901 -0.625 0.00 0.00 +0.147 C BRANCH 37 38 ATOM 38 C LIG 1 9.645 -0.414 -0.925 0.00 0.00 +0.007 A ATOM 39 S LIG 1 9.497 -1.115 -2.483 0.00 0.00 -0.100 S ATOM 40 C LIG 1 10.425 -2.478 -2.029 0.00 0.00 +0.045 A ATOM 41 C LIG 1 10.838 -2.408 -0.718 0.00 0.00 +0.008 A ATOM 42 C LIG 1 10.387 -1.217 -0.079 0.00 0.00 +0.013 A ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 27 33 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9