REMARK Name = BDB009674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.060 0.403 0.408 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.951 -0.652 0.136 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.351 -0.117 -0.280 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.527 1.324 0.198 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.450 2.240 -0.409 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.561 3.618 0.281 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.049 1.694 -0.100 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.945 2.398 -0.287 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.472 -1.683 -0.887 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.030 -1.306 -2.144 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.438 -2.271 -3.069 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.341 -3.623 -2.748 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.848 -4.809 -3.886 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.162 -4.018 -1.512 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.569 -3.053 -0.588 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.481 -1.021 0.202 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.191 -1.797 -0.731 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.216 -2.645 -0.311 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.071 -3.588 -1.470 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.550 -2.737 1.037 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.852 -1.976 1.973 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.824 -1.125 1.560 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.351 0.070 1.105 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.345 -0.386 3.408 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.204 -0.932 2.272 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.466 -0.345 0.110 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.785 -0.682 0.730 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 4.585 -1.590 -0.123 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.677 0.581 1.458 0.00 0.00 +0.034 S ATOM 30 O LIG 1 5.958 0.035 1.854 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.830 1.231 2.433 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 5.056 1.780 0.142 0.00 0.00 +0.148 C ATOM 33 C LIG 1 4.163 2.988 0.078 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.546 3.107 0.660 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.545 2.418 -1.937 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.905 2.842 -2.417 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.365 3.970 -2.389 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.632 1.811 -2.883 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.482 2.220 -3.154 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11