REMARK Name = BDB009804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.587 1.854 2.061 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.778 2.242 0.583 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.483 1.885 -0.164 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.397 2.740 -0.297 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.299 0.559 -0.577 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.328 -0.466 -0.256 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.780 0.066 -0.454 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.975 1.546 -0.080 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.175 -1.778 -1.038 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.304 -1.833 -2.436 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.173 -3.042 -3.123 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.916 -4.214 -2.417 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.752 -5.704 -3.263 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.797 -4.187 -1.032 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.932 -2.977 -0.346 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.827 -0.837 0.200 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.675 -1.615 -0.608 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.618 -2.468 -0.034 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.639 -3.414 -1.046 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.736 -2.562 1.349 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.904 -1.796 2.163 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.955 -0.942 1.593 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.121 0.119 -0.768 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.756 0.855 -1.940 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.425 0.082 -3.055 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.160 0.837 -3.328 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.953 0.297 0.549 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 N LIG 1 3.203 -0.518 0.660 0.00 0.00 -0.175 NA BRANCH 28 29 ATOM 29 S LIG 1 3.031 -2.188 0.559 0.00 0.00 +0.029 S ATOM 30 O LIG 1 3.322 -2.578 -0.803 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 1.775 -2.540 1.188 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 4.335 -2.784 1.616 0.00 0.00 +0.215 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 4.405 0.069 0.033 0.00 0.00 +0.151 C BRANCH 33 34 ATOM 34 C LIG 1 5.010 1.085 0.961 0.00 0.00 +0.005 A ATOM 35 S LIG 1 5.946 0.584 2.309 0.00 0.00 -0.100 S ATOM 36 C LIG 1 6.247 2.197 2.784 0.00 0.00 +0.045 A ATOM 37 C LIG 1 5.668 3.105 1.927 0.00 0.00 +0.008 A ATOM 38 C LIG 1 4.950 2.464 0.878 0.00 0.00 +0.012 A ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.940 3.791 0.483 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.156 4.393 1.149 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.998 3.789 1.791 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.224 5.733 0.962 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -2.480 6.097 0.444 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12