REMARK Name = BDB048229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.994 -3.218 3.212 0.00 0.00 -0.267 OA ATOM 2 C LIG 1 -4.996 -2.921 2.588 0.00 0.00 +0.260 A ATOM 3 C LIG 1 -4.574 -1.567 2.235 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -5.146 -0.350 2.490 0.00 0.00 -0.029 A ATOM 5 C LIG 1 -6.393 -0.024 3.246 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -6.650 1.418 2.782 0.00 0.00 +0.009 C ATOM 7 C LIG 1 -5.279 2.032 2.463 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.506 0.814 2.039 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -3.297 0.707 1.333 0.00 0.00 +0.052 A ATOM 10 C LIG 1 -2.698 -0.535 1.052 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -1.491 -0.264 0.328 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.388 1.121 0.192 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -0.320 1.744 -0.461 0.00 0.00 +0.027 A ATOM 14 C LIG 1 0.678 0.924 -1.000 0.00 0.00 +0.012 A ATOM 15 C LIG 1 0.621 -0.471 -0.897 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.463 -1.062 -0.224 0.00 0.00 +0.020 A ATOM 17 N LIG 1 -2.486 1.678 0.803 0.00 0.00 -0.354 N ATOM 18 H LIG 1 -2.668 2.670 0.855 0.00 0.00 +0.166 HD ATOM 19 C LIG 1 -3.380 -1.667 1.526 0.00 0.00 +0.062 A ATOM 20 C LIG 1 -3.060 -3.090 1.426 0.00 0.00 +0.260 A ATOM 21 O LIG 1 -2.106 -3.591 0.867 0.00 0.00 -0.267 OA ATOM 22 N LIG 1 -4.052 -3.757 2.081 0.00 0.00 -0.289 N ATOM 23 H LIG 1 -4.087 -4.760 2.171 0.00 0.00 +0.172 HD ENDROOT BRANCH 15 24 ATOM 24 C LIG 1 1.692 -1.275 -1.484 0.00 0.00 +0.078 A ATOM 25 N LIG 1 2.940 -0.721 -1.744 0.00 0.00 -0.242 NA ATOM 26 C LIG 1 3.737 -1.627 -2.282 0.00 0.00 +0.096 A ATOM 27 S LIG 1 3.038 -3.176 -2.520 0.00 0.00 -0.078 S ATOM 28 C LIG 1 1.567 -2.601 -1.849 0.00 0.00 +0.075 A BRANCH 26 29 ATOM 29 C LIG 1 5.158 -1.375 -2.687 0.00 0.00 +0.167 C BRANCH 29 30 ATOM 30 N LIG 1 5.606 -0.138 -2.091 0.00 0.00 -0.309 N ATOM 31 H LIG 1 4.912 0.426 -1.613 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 6.865 0.342 -2.308 0.00 0.00 +0.216 C ATOM 33 O LIG 1 7.735 -0.244 -2.936 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 7.127 1.666 -1.692 0.00 0.00 +0.075 C ATOM 35 C LIG 1 7.603 2.809 -2.559 0.00 0.00 +0.013 C ATOM 36 C LIG 1 6.227 2.850 -1.964 0.00 0.00 +0.013 C ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 15 24 TORSDOF 4