REMARK Name = BDB009820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.385 0.148 -0.582 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.051 0.324 -0.220 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.825 -0.988 0.105 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.145 -2.186 -0.560 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.310 -2.325 -0.086 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.950 -3.497 -0.862 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.080 -1.050 -0.439 0.00 0.00 +0.223 C ATOM 8 O LIG 1 2.309 -1.084 -0.550 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.267 1.340 0.902 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.557 1.280 2.110 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.799 2.204 3.129 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.764 3.191 2.955 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.064 4.324 4.212 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.490 3.261 1.770 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.245 2.339 0.751 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.300 -0.906 -0.278 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.716 -0.773 -1.613 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.073 -0.675 -1.924 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.559 -0.495 -3.566 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.035 -0.715 -0.919 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.637 -0.855 0.409 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.280 -0.949 0.728 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.182 1.304 -1.123 0.00 0.00 +0.097 C BRANCH 23 24 ATOM 24 C LIG 1 0.390 2.255 -2.050 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -0.009 1.589 -3.364 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 1.897 2.051 0.009 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.504 2.691 -0.449 0.00 0.00 -0.029 S ATOM 28 O LIG 1 3.985 3.478 0.672 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.392 3.309 -1.758 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.584 1.276 -0.620 0.00 0.00 +0.165 C BRANCH 30 32 ATOM 31 C LIG 1 5.772 -0.636 0.490 0.00 0.00 +0.005 C ATOM 32 C LIG 1 4.882 0.578 0.700 0.00 0.00 +0.019 C ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 0.494 -2.556 1.427 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.241 -3.756 1.954 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -1.446 -3.838 2.122 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.571 -4.789 2.233 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.025 -5.492 2.567 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11