REMARK Name = BDB034022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.569 -3.072 -0.385 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.011 -3.985 -2.599 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.858 -3.273 -1.802 0.00 0.00 -0.304 N ATOM 4 H LIG 1 1.391 -2.524 -2.241 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.938 -4.652 -2.149 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -0.634 -4.681 -4.939 0.00 0.00 +0.013 C ATOM 7 C LIG 1 0.314 -3.870 -4.074 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.358 -1.847 -0.218 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.964 -1.761 1.024 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -1.032 -2.611 1.571 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.508 -0.999 -1.096 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.897 -0.667 1.348 0.00 0.00 +0.086 C BRANCH 12 13 ATOM 13 C LIG 1 -3.276 -0.950 0.676 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -4.304 0.175 0.842 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -5.517 -0.032 -0.071 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -5.855 -1.504 -0.314 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.409 -2.387 0.843 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -3.896 -2.308 1.079 0.00 0.00 +0.005 C ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -1.911 -0.449 2.881 0.00 0.00 +0.100 C BRANCH 19 20 ATOM 20 S LIG 1 -2.388 1.225 3.431 0.00 0.00 -0.084 S BRANCH 20 21 ATOM 21 C LIG 1 -0.971 2.129 3.033 0.00 0.00 +0.191 A ATOM 22 N LIG 1 -0.954 3.488 2.907 0.00 0.00 -0.312 N ATOM 23 C LIG 1 -2.045 4.411 3.062 0.00 0.00 +0.152 C ATOM 24 C LIG 1 0.331 3.812 2.587 0.00 0.00 +0.225 A ATOM 25 N LIG 1 1.060 2.720 2.533 0.00 0.00 -0.137 NA ATOM 26 N LIG 1 0.233 1.654 2.816 0.00 0.00 -0.123 NA ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 27 ATOM 27 C LIG 1 1.848 -2.910 0.445 0.00 0.00 +0.094 C BRANCH 27 28 ATOM 28 C LIG 1 2.593 -1.653 0.104 0.00 0.00 +0.082 A ATOM 29 S LIG 1 2.728 -0.395 1.261 0.00 0.00 -0.072 S ATOM 30 C LIG 1 3.535 0.584 0.102 0.00 0.00 +0.039 A ATOM 31 C LIG 1 3.687 -0.142 -1.079 0.00 0.00 +0.078 A ATOM 32 C LIG 1 4.346 0.468 -2.163 0.00 0.00 +0.029 A ATOM 33 C LIG 1 4.821 1.780 -2.042 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.653 2.507 -0.857 0.00 0.00 -0.044 A ATOM 35 C LIG 1 4.000 1.904 0.233 0.00 0.00 +0.021 A ATOM 36 N LIG 1 3.153 -1.423 -1.064 0.00 0.00 -0.244 NA BRANCH 34 37 ATOM 37 C LIG 1 5.167 3.935 -0.771 0.00 0.00 +0.013 C ATOM 38 C LIG 1 6.192 4.103 0.354 0.00 0.00 +0.012 C ATOM 39 C LIG 1 4.016 4.933 -0.615 0.00 0.00 +0.012 C ENDBRANCH 34 37 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11