REMARK Name = BDB009547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.202 -0.843 -1.100 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.387 0.329 -0.402 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.094 -0.106 0.934 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.855 -1.449 0.785 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.989 -1.867 -0.680 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.575 -1.999 -1.225 0.00 0.00 +0.220 C ATOM 7 O LIG 1 -0.175 -3.061 -1.696 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.491 1.562 -0.209 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.252 2.698 -1.000 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.960 3.886 -0.789 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.923 3.950 0.213 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 2.773 5.424 0.504 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 2.190 2.832 0.996 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.477 1.648 0.787 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.013 0.995 1.481 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.234 1.324 0.866 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.018 2.366 1.354 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.515 2.745 0.591 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.601 3.110 2.459 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.398 2.792 3.088 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.613 1.735 2.609 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.617 -0.915 -1.552 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 C LIG 1 1.937 0.183 -2.551 0.00 0.00 +0.020 C ATOM 24 C LIG 1 3.161 0.042 -3.434 0.00 0.00 +0.006 C ATOM 25 C LIG 1 3.087 1.164 -2.438 0.00 0.00 +0.006 C ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 2.621 -1.196 -0.411 0.00 0.00 +0.328 C ATOM 27 O LIG 1 3.842 -1.097 -0.492 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 1.974 -1.673 0.706 0.00 0.00 -0.464 OA BRANCH 28 30 ATOM 29 C LIG 1 1.983 -2.558 2.919 0.00 0.00 +0.048 C ATOM 30 C LIG 1 2.845 -2.035 1.785 0.00 0.00 +0.229 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -2.753 -3.181 -0.816 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -3.084 -3.424 -2.266 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -3.870 -2.727 -2.902 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.410 -4.469 -2.822 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -1.623 -4.770 -2.305 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10