REMARK Name = BDB043551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.018 -0.073 -0.029 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.276 1.382 -0.221 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.943 2.319 0.035 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.762 1.830 1.234 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.186 0.357 1.074 0.00 0.00 +0.049 C ATOM 6 C LIG 1 2.960 -0.029 2.353 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.898 -0.469 0.960 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.712 -1.450 1.677 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.865 1.701 -1.597 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.107 2.351 -1.697 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.644 2.671 -2.948 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.944 2.347 -4.107 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.601 2.750 -5.646 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.713 1.702 -4.028 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.175 1.381 -2.778 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.529 3.779 0.225 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.867 4.728 -0.753 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.481 6.061 -0.609 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.901 7.207 -1.820 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.243 6.472 0.506 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.586 5.541 1.484 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.207 4.205 1.343 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.171 -0.997 -0.293 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.649 -2.319 -0.828 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.019 -2.406 -2.181 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.343 -3.001 -1.985 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.084 -1.170 0.928 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.683 -1.828 0.474 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.531 -3.256 0.259 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.215 -0.990 -0.587 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.088 -2.196 3.192 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.752 -1.599 1.944 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -6.081 -2.328 1.680 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -5.037 -0.108 2.167 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 3.061 0.157 -0.200 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 3.958 -1.063 -0.252 0.00 0.00 -0.046 A ATOM 37 C LIG 1 3.428 -2.357 -0.300 0.00 0.00 +0.004 A ATOM 38 C LIG 1 4.268 -3.473 -0.374 0.00 0.00 +0.015 A ATOM 39 C LIG 1 5.656 -3.307 -0.408 0.00 0.00 +0.059 A ATOM 40 C LIG 1 6.194 -2.017 -0.364 0.00 0.00 +0.015 A ATOM 41 C LIG 1 5.351 -0.905 -0.286 0.00 0.00 +0.004 A BRANCH 39 42 ATOM 42 C LIG 1 6.586 -4.458 -0.494 0.00 0.00 +0.337 C ATOM 43 O LIG 1 7.801 -4.396 -0.468 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 5.952 -5.637 -0.625 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 6.680 -6.292 -0.679 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11