REMARK Name = BDB009851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.241 -0.345 0.362 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.805 0.691 0.195 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.194 0.181 0.675 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.568 -1.108 -0.060 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.435 -2.154 -0.135 0.00 0.00 +0.058 C ATOM 6 C LIG 1 -0.082 -1.693 0.443 0.00 0.00 +0.223 C ATOM 7 O LIG 1 0.748 -2.535 0.796 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.459 2.001 0.909 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.230 3.169 0.163 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.064 4.376 0.802 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.129 4.426 2.193 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.487 5.914 2.978 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.092 3.279 2.950 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.380 2.071 2.312 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.329 1.193 0.530 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.114 1.513 1.650 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.151 2.440 1.545 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.099 2.821 2.930 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.426 3.058 0.329 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.660 2.745 -0.793 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.619 1.818 -0.694 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.126 -2.468 -1.638 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -2.226 -3.195 -2.406 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.691 0.045 0.334 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 3.193 0.986 2.186 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.350 -0.192 1.713 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.410 -0.695 -0.811 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.917 0.100 -1.327 0.00 0.00 -0.027 S ATOM 29 O LIG 1 3.590 1.481 -1.633 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.960 -0.223 -0.374 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.323 -0.705 -2.888 0.00 0.00 +0.124 C ATOM 32 C LIG 1 5.554 -0.048 -3.507 0.00 0.00 +0.031 C ATOM 33 C LIG 1 4.547 -2.204 -2.718 0.00 0.00 +0.031 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 34 ATOM 34 C LIG 1 -1.847 -3.467 0.586 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.884 -3.348 2.089 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -1.952 -2.323 2.745 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.892 -4.552 2.690 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -1.895 -4.347 3.649 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11