REMARK Name = BDB048650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.002 -0.301 -1.257 0.00 0.00 -0.302 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.159 -1.392 -0.447 0.00 0.00 +0.162 A ATOM 3 S LIG 1 -0.882 -2.487 -0.032 0.00 0.00 -0.052 S ATOM 4 C LIG 1 -1.951 -3.430 0.919 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.221 -2.866 0.853 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -4.275 -3.481 1.560 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -4.028 -4.634 2.312 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.749 -5.179 2.365 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.689 -4.588 1.669 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.321 -1.729 0.073 0.00 0.00 -0.225 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.694 0.197 -1.699 0.00 0.00 +0.148 C BRANCH 11 12 ATOM 12 C LIG 1 0.005 1.079 -0.646 0.00 0.00 +0.248 C BRANCH 12 13 ATOM 13 O LIG 1 0.797 0.325 0.275 0.00 0.00 -0.490 OA BRANCH 13 17 ATOM 14 C LIG 1 4.681 -0.977 -0.538 0.00 0.00 -0.047 A ATOM 15 C LIG 1 4.027 -1.267 0.663 0.00 0.00 +0.007 A ATOM 16 C LIG 1 2.730 -0.804 0.886 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.060 -0.051 -0.082 0.00 0.00 +0.121 A ATOM 18 C LIG 1 2.706 0.236 -1.282 0.00 0.00 +0.046 A ATOM 19 C LIG 1 4.009 -0.223 -1.508 0.00 0.00 +0.007 A BRANCH 14 20 ATOM 20 C LIG 1 6.099 -1.439 -0.772 0.00 0.00 +0.046 C BRANCH 20 21 ATOM 21 C LIG 1 7.116 -0.329 -0.533 0.00 0.00 +0.125 C BRANCH 21 23 ATOM 22 O LIG 1 8.298 -0.656 1.539 0.00 0.00 -0.251 OA ATOM 23 C LIG 1 7.380 -0.122 0.935 0.00 0.00 +0.305 C BRANCH 23 24 ATOM 24 O LIG 1 6.501 0.706 1.539 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 5.772 1.004 0.960 0.00 0.00 +0.295 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 -3.199 0.395 -1.732 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 -3.381 1.734 -1.050 0.00 0.00 -0.030 A ATOM 28 C LIG 1 -3.758 1.794 0.299 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.919 3.024 0.940 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -3.704 4.222 0.245 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -3.337 4.162 -1.109 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -3.175 2.932 -1.749 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -3.895 5.555 0.923 0.00 0.00 +0.417 C ATOM 34 F LIG 1 -5.111 6.105 0.653 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.806 5.492 2.281 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -2.973 6.481 0.536 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 12