REMARK Name = BDB017807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.733 -1.189 -3.154 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.639 -1.260 -0.859 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.666 -1.107 -0.595 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.941 -1.197 -2.201 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.096 -1.132 -2.626 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.675 -1.104 0.168 0.00 0.00 +0.093 C BRANCH 6 7 ATOM 7 C LIG 1 -2.342 -1.961 1.421 0.00 0.00 +0.011 C ATOM 8 C LIG 1 -3.585 -2.159 2.314 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -3.208 -2.764 3.662 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.269 -1.854 4.454 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.475 -0.888 3.576 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.111 -1.507 2.232 0.00 0.00 +0.005 C ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 -2.983 0.392 0.416 0.00 0.00 +0.127 C BRANCH 13 15 ATOM 14 C LIG 1 -1.939 2.368 1.439 0.00 0.00 +0.236 C ATOM 15 N LIG 1 -1.815 1.191 0.743 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -0.958 1.003 0.237 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -2.991 2.791 1.899 0.00 0.00 -0.271 OA BRANCH 14 19 ATOM 18 C LIG 1 -0.613 4.306 2.153 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -0.653 3.095 1.581 0.00 0.00 +0.059 C ENDBRANCH 14 19 ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -1.232 -1.685 -4.441 0.00 0.00 -0.304 N ATOM 21 H LIG 1 -2.241 -1.718 -4.562 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -0.392 -2.177 -5.409 0.00 0.00 +0.213 C ATOM 23 O LIG 1 0.828 -2.184 -5.285 0.00 0.00 -0.276 OA BRANCH 22 24 ATOM 24 C LIG 1 -1.128 -2.683 -6.633 0.00 0.00 +0.092 C ATOM 25 C LIG 1 -0.187 -3.274 -7.668 0.00 0.00 +0.013 C ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 26 ATOM 26 C LIG 1 -0.174 0.232 -3.287 0.00 0.00 +0.094 C BRANCH 26 27 ATOM 27 C LIG 1 0.734 0.627 -2.158 0.00 0.00 +0.082 A ATOM 28 S LIG 1 1.677 2.057 -2.308 0.00 0.00 -0.072 S ATOM 29 C LIG 1 2.392 1.754 -0.775 0.00 0.00 +0.039 A ATOM 30 C LIG 1 1.853 0.582 -0.246 0.00 0.00 +0.078 A ATOM 31 C LIG 1 2.319 0.130 1.002 0.00 0.00 +0.029 A ATOM 32 C LIG 1 3.286 0.869 1.695 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.805 2.057 1.169 0.00 0.00 -0.044 A ATOM 34 C LIG 1 3.362 2.505 -0.088 0.00 0.00 +0.021 A ATOM 35 N LIG 1 0.863 -0.018 -1.015 0.00 0.00 -0.244 NA BRANCH 33 36 ATOM 36 C LIG 1 4.846 2.871 1.922 0.00 0.00 +0.013 C ATOM 37 C LIG 1 6.168 2.108 2.044 0.00 0.00 +0.012 C ATOM 38 C LIG 1 4.339 3.312 3.298 0.00 0.00 +0.012 C ENDBRANCH 33 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 11