REMARK Name = BDB009776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.160 1.382 0.991 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.652 1.175 1.233 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.096 1.945 2.029 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.051 0.141 0.639 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -0.542 -0.770 -0.371 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.095 -0.826 -0.371 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -2.666 0.587 -0.231 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -0.033 -0.528 -1.796 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.267 -1.637 -2.610 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.690 -1.467 -3.930 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.819 -0.184 -4.454 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.349 0.028 -6.075 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.521 0.925 -3.669 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.087 0.752 -2.351 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.746 -1.844 0.562 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.051 -2.285 0.268 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.692 -3.223 1.079 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.287 -3.738 0.692 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.049 -3.744 2.196 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.757 -3.322 2.503 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.113 -2.382 1.692 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -4.414 1.081 2.284 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -2.892 0.996 2.310 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.455 -0.081 1.126 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 2.087 -1.373 0.644 0.00 0.00 +0.011 C ATOM 26 C LIG 1 1.796 -2.692 1.326 0.00 0.00 +0.006 C ATOM 27 C LIG 1 3.147 -2.064 1.477 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.466 1.109 0.962 0.00 0.00 +0.131 C BRANCH 28 29 ATOM 29 N LIG 1 2.552 1.656 -0.435 0.00 0.00 -0.182 NA ATOM 30 C LIG 1 1.972 3.028 -0.505 0.00 0.00 +0.131 C BRANCH 29 31 ATOM 31 S LIG 1 4.130 1.653 -1.126 0.00 0.00 +0.034 S ATOM 32 O LIG 1 4.007 2.179 -2.469 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 5.010 2.283 -0.164 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 4.694 -0.067 -1.248 0.00 0.00 +0.148 C ATOM 35 C LIG 1 5.654 -0.325 -2.381 0.00 0.00 +0.029 C ATOM 36 C LIG 1 4.232 -0.811 -2.470 0.00 0.00 +0.029 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 37 ATOM 37 C LIG 1 -2.351 2.896 0.655 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -2.505 3.876 1.801 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.508 4.559 1.954 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.439 3.987 2.616 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -0.719 3.333 2.445 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12