REMARK Name = BDB052656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.158 -0.909 -1.642 0.00 0.00 +0.039 C ATOM 2 C LIG 1 1.327 -1.570 -1.644 0.00 0.00 +0.048 C ATOM 3 C LIG 1 2.567 -1.012 -1.066 0.00 0.00 +0.010 A ATOM 4 C LIG 1 3.565 -1.970 -1.269 0.00 0.00 +0.042 A ATOM 5 C LIG 1 4.869 -1.792 -0.853 0.00 0.00 +0.026 A ATOM 6 C LIG 1 5.176 -0.594 -0.205 0.00 0.00 +0.026 A ATOM 7 C LIG 1 4.185 0.383 -0.000 0.00 0.00 +0.049 A ATOM 8 N LIG 1 3.049 -3.080 -1.925 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.564 -3.909 -2.179 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.867 0.178 -0.422 0.00 0.00 +0.035 A ATOM 11 C LIG 1 1.698 -2.931 -2.188 0.00 0.00 +0.249 C ATOM 12 O LIG 1 0.983 -3.747 -2.739 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -2.309 -0.585 -2.257 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -3.277 -1.460 -2.835 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -4.693 -1.288 -3.149 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -5.367 -2.461 -3.863 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -4.768 -3.820 -3.468 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -3.247 -3.873 -3.684 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -5.306 -0.249 -2.913 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -2.640 -2.655 -3.088 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -1.337 -2.546 -2.693 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -0.645 -3.285 -2.777 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -1.108 -1.294 -2.168 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -2.560 0.830 -1.821 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -3.045 0.911 -0.371 0.00 0.00 +0.020 C BRANCH 25 26 ATOM 26 C LIG 1 -3.347 2.364 0.019 0.00 0.00 +0.084 C BRANCH 26 27 ATOM 27 N LIG 1 -3.714 2.487 1.446 0.00 0.00 -0.303 NA BRANCH 27 29 ATOM 28 C LIG 1 -2.021 4.144 2.206 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -3.495 3.866 1.924 0.00 0.00 +0.081 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 -5.120 2.082 1.653 0.00 0.00 +0.081 C ATOM 31 C LIG 1 -5.396 1.699 3.103 0.00 0.00 +0.020 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 32 ATOM 32 N LIG 1 4.520 1.574 0.700 0.00 0.00 -0.216 N ATOM 33 H LIG 1 4.166 2.457 0.331 0.00 0.00 +0.174 HD BRANCH 32 34 ATOM 34 S LIG 1 4.393 1.558 2.390 0.00 0.00 +0.072 S ATOM 35 O LIG 1 4.438 2.944 2.804 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.296 0.697 2.775 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.921 0.806 2.886 0.00 0.00 +0.108 A ATOM 38 C LIG 1 5.928 -0.503 3.375 0.00 0.00 +0.029 A ATOM 39 C LIG 1 7.135 -1.081 3.768 0.00 0.00 +0.002 A ATOM 40 C LIG 1 8.321 -0.351 3.679 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.307 0.961 3.202 0.00 0.00 +0.002 A ATOM 42 C LIG 1 7.105 1.547 2.807 0.00 0.00 +0.029 A ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 7 32 TORSDOF 10