REMARK Name = BDB045077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.977 1.381 -1.076 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.249 0.045 -0.907 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.202 -0.540 -0.154 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -2.873 0.027 0.366 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.411 -1.916 -0.168 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.577 -2.426 0.644 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -3.418 -3.897 1.008 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -3.114 -4.730 -0.224 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -1.922 -4.191 -0.983 0.00 0.00 +0.162 C ATOM 10 O LIG 1 -1.276 -4.919 -1.736 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.600 -2.740 -0.878 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.384 -2.245 -1.661 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.346 -0.729 -1.669 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.481 0.167 -2.317 0.00 0.00 +0.089 A ATOM 15 N LIG 1 0.100 1.433 -1.941 0.00 0.00 -0.354 N ATOM 16 H LIG 1 0.536 2.295 -2.245 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.923 -2.788 -1.145 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.356 -2.326 0.065 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.572 -2.894 0.318 0.00 0.00 +0.169 A ATOM 20 C LIG 1 2.885 -3.768 -0.704 0.00 0.00 +0.057 A ATOM 21 C LIG 1 1.831 -3.697 -1.646 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 3.497 -2.540 1.753 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 3.341 -0.817 1.757 0.00 0.00 +0.175 A ATOM 24 N LIG 1 2.123 -0.197 1.720 0.00 0.00 -0.330 N ATOM 25 H LIG 1 1.232 -0.660 1.595 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 2.343 1.151 1.820 0.00 0.00 +0.105 A ATOM 27 C LIG 1 3.727 1.275 1.898 0.00 0.00 +0.093 A ATOM 28 C LIG 1 4.300 2.555 1.994 0.00 0.00 +0.033 A ATOM 29 C LIG 1 3.455 3.675 2.010 0.00 0.00 +0.043 A ATOM 30 C LIG 1 2.073 3.515 1.941 0.00 0.00 +0.161 A ATOM 31 F LIG 1 1.291 4.604 1.962 0.00 0.00 -0.202 F ATOM 32 C LIG 1 1.493 2.251 1.851 0.00 0.00 +0.184 A ATOM 33 F LIG 1 0.164 2.102 1.807 0.00 0.00 -0.200 F ATOM 34 N LIG 1 4.329 0.043 1.872 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 35 ATOM 35 C LIG 1 -1.628 2.525 -0.494 0.00 0.00 +0.357 C ATOM 36 O LIG 1 -2.630 2.492 0.210 0.00 0.00 -0.243 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.950 3.657 -0.842 0.00 0.00 -0.460 OA BRANCH 37 39 ATOM 38 C LIG 1 -0.598 6.012 -0.681 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -1.464 4.849 -0.239 0.00 0.00 +0.229 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 6