REMARK Name = BDB009822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.530 0.478 -0.252 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.613 -0.543 -0.255 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.680 -0.216 -1.343 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.127 1.259 -1.358 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.342 2.211 -0.432 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.925 2.153 0.996 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.854 1.830 -0.394 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.011 2.704 -0.398 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.134 -1.994 -0.390 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.623 -2.506 -1.595 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.205 -3.837 -1.687 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.291 -4.670 -0.576 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.222 -6.307 -0.692 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.791 -4.184 0.629 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.211 -2.855 0.722 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.898 -1.136 -1.324 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.256 -1.837 -2.487 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.362 -2.688 -2.490 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.778 -3.542 -3.925 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.131 -2.850 -1.341 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.792 -2.155 -0.182 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.685 -1.302 -0.173 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.866 0.107 0.168 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.245 1.323 -1.701 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.835 0.020 -1.034 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.368 0.946 1.357 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 2.741 0.226 2.246 0.00 0.00 -0.029 S ATOM 28 O LIG 1 2.811 -1.190 1.942 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 2.626 0.669 3.624 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.181 1.028 1.550 0.00 0.00 +0.169 C BRANCH 30 31 ATOM 31 C LIG 1 5.438 0.599 2.285 0.00 0.00 +0.010 C ATOM 32 C LIG 1 6.768 1.120 1.677 0.00 0.00 +0.005 C ATOM 33 C LIG 1 7.399 -0.226 2.088 0.00 0.00 +0.001 C ATOM 34 C LIG 1 5.983 -0.830 2.012 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.507 3.647 -1.014 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.775 4.786 -0.345 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -1.184 5.683 -0.926 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.912 4.828 0.990 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.390 5.619 1.244 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11