REMARK Name = BDB036554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.086 -1.033 0.771 0.00 0.00 +0.142 A ATOM 2 C LIG 1 0.876 -0.182 -0.045 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.495 0.054 -1.373 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.665 -0.574 -1.821 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.466 -1.405 -1.058 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.512 -1.769 -1.950 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.329 -1.231 -3.162 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -1.183 -0.467 -3.071 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -1.074 -1.652 0.272 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.193 -2.040 2.923 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.549 -1.184 2.061 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.057 0.368 0.519 0.00 0.00 -0.297 N ATOM 13 H LIG 1 1.992 0.373 1.539 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.151 0.891 -0.077 0.00 0.00 +0.119 A ATOM 15 N LIG 1 3.587 0.544 -1.327 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.181 -0.139 -1.954 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 4.704 1.184 -1.714 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.041 1.912 -0.642 0.00 0.00 +0.065 A ATOM 19 C LIG 1 4.105 1.754 0.409 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.261 2.775 -0.662 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 7.559 2.098 -0.181 0.00 0.00 -0.011 C ATOM 22 C LIG 1 7.491 1.664 1.284 0.00 0.00 +0.007 C ATOM 23 C LIG 1 7.978 0.925 -1.069 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -3.638 -2.563 -1.764 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -4.249 -2.604 -2.579 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -4.535 -2.629 -0.350 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -3.750 -3.375 0.612 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -5.856 -3.104 -0.713 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.719 -0.938 0.165 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -5.186 0.013 -0.763 0.00 0.00 +0.150 A ATOM 31 C LIG 1 -5.299 1.353 -0.369 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -4.946 1.746 0.923 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.497 0.801 1.839 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -4.407 -0.543 1.472 0.00 0.00 +0.150 A BRANCH 30 35 ATOM 35 O LIG 1 -5.518 -0.434 -2.015 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -5.778 0.535 -3.024 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 34 37 ATOM 37 O LIG 1 -3.940 -1.405 2.424 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -5.019 -1.916 3.211 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 10