REMARK Name = BDB053256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.924 0.350 1.281 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -2.002 0.403 2.260 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -1.179 -0.659 2.460 0.00 0.00 +0.122 A ATOM 4 C LIG 1 -1.254 -1.829 1.706 0.00 0.00 +0.092 A ATOM 5 C LIG 1 -2.227 -1.896 0.697 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -3.068 -0.787 0.500 0.00 0.00 +0.053 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.408 -3.081 -0.156 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -1.500 -3.372 -1.186 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -1.679 -4.493 -1.999 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -2.770 -5.335 -1.796 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.683 -5.058 -0.780 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.504 -3.937 0.034 0.00 0.00 +0.008 A ENDBRANCH 5 7 BRANCH 1 13 ATOM 13 N LIG 1 -3.712 1.493 1.153 0.00 0.00 -0.285 N ATOM 14 H LIG 1 -3.525 2.106 1.945 0.00 0.00 +0.155 HD BRANCH 13 20 ATOM 15 C LIG 1 -6.914 3.912 -1.784 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -5.869 3.026 -1.219 0.00 0.00 +0.062 A ATOM 17 N LIG 1 -5.204 2.176 -2.010 0.00 0.00 -0.178 NA ATOM 18 N LIG 1 -4.343 1.569 -1.176 0.00 0.00 -0.264 N ATOM 19 H LIG 1 -3.672 0.925 -1.575 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 -4.469 1.954 0.132 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -5.431 2.938 0.123 0.00 0.00 +0.068 A ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 4 22 ATOM 22 C LIG 1 -0.379 -2.933 1.966 0.00 0.00 +0.102 C ATOM 23 N LIG 1 0.342 -3.819 2.177 0.00 0.00 -0.191 NA ENDBRANCH 4 22 BRANCH 3 24 ATOM 24 S LIG 1 0.006 -0.417 3.780 0.00 0.00 -0.069 S BRANCH 24 25 ATOM 25 C LIG 1 1.461 -0.034 2.825 0.00 0.00 +0.014 A ATOM 26 C LIG 1 1.526 1.117 2.037 0.00 0.00 +0.017 A ATOM 27 C LIG 1 2.670 1.399 1.281 0.00 0.00 +0.024 A ATOM 28 C LIG 1 3.768 0.538 1.308 0.00 0.00 +0.033 A ATOM 29 C LIG 1 3.704 -0.609 2.109 0.00 0.00 +0.024 A ATOM 30 C LIG 1 2.561 -0.892 2.865 0.00 0.00 +0.017 A BRANCH 28 31 ATOM 31 N LIG 1 4.954 0.744 0.575 0.00 0.00 -0.285 N ATOM 32 H LIG 1 5.677 0.048 0.705 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 5.248 1.791 -0.286 0.00 0.00 +0.220 C ATOM 34 O LIG 1 4.508 2.731 -0.557 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 6.644 1.658 -0.905 0.00 0.00 +0.069 C ATOM 36 C LIG 1 7.056 2.946 -1.616 0.00 0.00 +0.017 C ATOM 37 C LIG 1 6.689 0.481 -1.878 0.00 0.00 +0.017 C ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8