REMARK Name = BDB005933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.479 1.299 0.290 0.00 0.00 +0.115 A ATOM 2 N LIG 1 -0.625 0.311 -0.176 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.200 -0.918 0.124 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.279 -0.584 0.943 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.055 -1.568 1.548 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.687 -2.866 1.262 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.677 -3.222 0.427 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.932 -2.261 -0.183 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.446 0.769 1.007 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.431 -3.989 1.857 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.080 -5.243 1.545 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.343 -5.529 0.923 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.910 -6.055 2.213 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.902 -7.275 2.181 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.777 -5.280 2.946 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.424 -3.916 2.679 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.031 -2.746 -1.159 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.084 -3.596 -0.794 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.993 -4.027 -1.755 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.308 -5.037 -1.319 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.819 -3.609 -3.065 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.804 -2.808 -3.468 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.072 -2.417 -2.512 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.361 2.783 0.016 0.00 0.00 +0.076 C BRANCH 24 26 ATOM 25 C LIG 1 -1.978 3.792 2.346 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -0.905 3.523 1.298 0.00 0.00 +0.009 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 -2.686 3.276 -0.584 0.00 0.00 +0.176 C BRANCH 27 28 ATOM 28 S LIG 1 -2.534 4.782 -1.529 0.00 0.00 -0.033 S ATOM 29 O LIG 1 -1.565 5.652 -0.893 0.00 0.00 -0.175 OA ATOM 30 O LIG 1 -3.874 5.256 -1.818 0.00 0.00 -0.175 OA ATOM 31 C LIG 1 -1.834 4.240 -3.071 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 0.649 0.537 -0.844 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 1.741 1.259 -0.017 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.034 1.400 -0.841 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.812 0.090 -0.977 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.095 -0.586 0.371 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.198 0.143 1.144 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.814 -0.716 1.206 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.042 0.595 1.336 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8