REMARK Name = BDB007919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.431 -3.323 -1.167 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.536 -3.041 -2.535 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.492 -2.373 -3.203 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.641 -1.968 -2.513 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.743 -2.242 -1.143 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.715 -2.912 -0.476 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.555 -4.016 -0.443 0.00 0.00 +0.268 C BRANCH 7 8 ATOM 8 O LIG 1 -2.629 -3.089 -0.246 0.00 0.00 -0.455 OA BRANCH 8 10 ATOM 9 O LIG 1 -1.786 -2.578 1.819 0.00 0.00 -0.243 OA ATOM 10 C LIG 1 -2.607 -2.399 0.928 0.00 0.00 +0.362 C BRANCH 10 11 ATOM 11 C LIG 1 -3.679 -1.412 1.009 0.00 0.00 +0.198 A ATOM 12 C LIG 1 -4.626 -1.110 0.050 0.00 0.00 +0.242 A ATOM 13 O LIG 1 -5.431 -0.118 0.550 0.00 0.00 -0.430 OA ATOM 14 C LIG 1 -4.931 0.140 1.798 0.00 0.00 +0.229 A ATOM 15 N LIG 1 -3.890 -0.603 2.116 0.00 0.00 -0.202 NA BRANCH 14 16 ATOM 16 C LIG 1 -5.601 1.175 2.580 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -6.710 1.880 2.086 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -7.331 2.866 2.858 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.852 3.159 4.133 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.752 2.469 4.638 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.132 1.484 3.866 0.00 0.00 +0.013 A ENDBRANCH 14 16 BRANCH 12 22 ATOM 22 C LIG 1 -4.905 -1.618 -1.305 0.00 0.00 +0.453 C ATOM 23 F LIG 1 -5.196 -2.945 -1.300 0.00 0.00 -0.163 F ATOM 24 F LIG 1 -5.965 -0.996 -1.885 0.00 0.00 -0.163 F ATOM 25 F LIG 1 -3.852 -1.444 -2.143 0.00 0.00 -0.163 F ENDBRANCH 12 22 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 C LIG 1 2.740 -1.210 -3.226 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 2.578 0.309 -3.079 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 1.464 0.837 -3.968 0.00 0.00 +0.318 C ATOM 29 O LIG 1 1.098 0.395 -5.045 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 0.871 1.939 -3.455 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 0.215 2.191 -4.139 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 S LIG 1 4.141 1.160 -3.571 0.00 0.00 -0.145 S BRANCH 32 33 ATOM 33 C LIG 1 4.653 1.825 -1.950 0.00 0.00 +0.074 C BRANCH 33 34 ATOM 34 C LIG 1 5.158 0.729 -1.011 0.00 0.00 +0.046 C BRANCH 34 35 ATOM 35 C LIG 1 5.583 1.299 0.321 0.00 0.00 -0.046 A ATOM 36 C LIG 1 6.900 1.745 0.513 0.00 0.00 +0.006 A ATOM 37 C LIG 1 7.288 2.287 1.739 0.00 0.00 +0.038 A ATOM 38 C LIG 1 6.361 2.387 2.769 0.00 0.00 +0.123 A ATOM 39 F LIG 1 6.734 2.908 3.945 0.00 0.00 -0.205 F ATOM 40 C LIG 1 5.051 1.956 2.596 0.00 0.00 +0.038 A ATOM 41 C LIG 1 4.660 1.414 1.372 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 14