REMARK Name = BDB017905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.259 -1.537 -0.224 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.735 -0.363 -0.811 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.360 -0.217 -0.902 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.411 0.873 -1.494 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.772 0.555 -1.388 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.929 -0.819 -0.863 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.104 1.849 -1.997 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.529 -1.181 -0.454 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.034 -2.284 0.215 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.864 -3.203 0.739 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.349 -2.461 0.347 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.448 -1.820 -1.927 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.520 -2.698 -1.643 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.032 -3.568 -2.615 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.450 -3.608 -3.886 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.106 -4.649 -5.094 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.357 -2.789 -4.184 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.865 -1.895 -3.218 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.771 -1.771 -0.238 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.173 -3.255 -0.138 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.250 -1.330 -1.529 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 5.224 -1.353 -1.424 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.504 -0.919 0.847 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 6.493 1.609 3.985 0.00 0.00 +0.105 C ATOM 25 N LIG 1 6.182 0.746 2.853 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 6.437 1.446 1.575 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.398 0.535 0.318 0.00 0.00 +0.100 C ATOM 28 N LIG 1 5.965 -0.866 0.546 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 6.774 -1.422 1.657 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.931 -0.521 2.916 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.766 -0.917 0.301 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.999 0.212 1.118 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -4.282 -0.011 1.909 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -4.237 0.887 3.028 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -2.856 1.277 3.208 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -2.011 0.450 2.240 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.688 1.267 -2.282 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -4.121 1.464 -1.830 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.579 2.594 -1.109 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -5.933 2.705 -0.755 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -6.835 1.716 -1.123 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -8.494 1.866 -0.697 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -6.411 0.609 -1.843 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -5.066 0.487 -2.198 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -3.454 3.919 -0.657 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -3.267 4.693 -1.864 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -2.343 3.312 0.048 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -4.278 4.957 0.523 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10