REMARK Name = BDB037290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.595 1.073 1.665 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.221 2.001 1.474 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.766 -0.029 1.535 0.00 0.00 +0.192 A ATOM 4 C LIG 1 0.616 0.058 1.264 0.00 0.00 +0.106 A ATOM 5 C LIG 1 1.041 -1.256 1.208 0.00 0.00 +0.173 A ATOM 6 C LIG 1 2.361 -1.653 0.960 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.321 -0.638 0.741 0.00 0.00 -0.016 A ATOM 8 C LIG 1 2.905 0.695 0.796 0.00 0.00 +0.003 A ATOM 9 C LIG 1 3.668 1.944 0.536 0.00 0.00 +0.080 C ATOM 10 C LIG 1 2.680 2.967 1.097 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.346 2.406 1.052 0.00 0.00 -0.491 OA ATOM 12 O LIG 1 -0.025 -2.072 1.425 0.00 0.00 -0.353 OA ATOM 13 C LIG 1 1.579 1.040 1.054 0.00 0.00 +0.138 A ATOM 14 N LIG 1 -1.162 -1.303 1.622 0.00 0.00 -0.060 NA BRANCH 7 15 ATOM 15 C LIG 1 4.754 -1.011 0.445 0.00 0.00 +0.179 C BRANCH 15 16 ATOM 16 N LIG 1 5.092 -0.805 -0.957 0.00 0.00 -0.267 N ATOM 17 N LIG 1 5.899 0.216 -1.316 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 6.011 0.081 -2.639 0.00 0.00 +0.134 A ATOM 19 C LIG 1 5.293 -1.025 -3.129 0.00 0.00 +0.041 A ATOM 20 C LIG 1 4.714 -1.586 -2.015 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -3.251 1.008 1.861 0.00 0.00 +0.081 S ATOM 22 O LIG 1 -3.718 2.371 1.688 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -3.504 0.296 3.095 0.00 0.00 -0.150 OA BRANCH 21 25 ATOM 24 C LIG 1 -4.699 -0.989 0.600 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.833 0.099 0.453 0.00 0.00 +0.192 A ATOM 26 C LIG 1 -3.428 0.494 -0.836 0.00 0.00 +0.160 A ATOM 27 C LIG 1 -3.830 -0.252 -1.951 0.00 0.00 +0.048 A ATOM 28 C LIG 1 -4.686 -1.340 -1.796 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -5.136 -1.694 -0.527 0.00 0.00 +0.048 A BRANCH 24 31 ATOM 30 C LIG 1 -4.713 -2.550 2.304 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -5.242 -1.319 1.810 0.00 0.00 -0.493 OA ENDBRANCH 24 31 BRANCH 26 32 ATOM 32 O LIG 1 -2.589 1.567 -0.983 0.00 0.00 -0.404 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.078 2.566 -1.876 0.00 0.00 +0.575 C ATOM 34 F LIG 1 -4.401 2.776 -1.723 0.00 0.00 -0.133 F ATOM 35 F LIG 1 -2.426 3.722 -1.626 0.00 0.00 -0.133 F ATOM 36 F LIG 1 -2.826 2.214 -3.156 0.00 0.00 -0.133 F ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 8