REMARK Name = BDB006526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.950 0.331 1.512 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.789 -0.647 0.519 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.559 -1.333 0.400 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.084 -2.354 -0.480 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -1.222 -2.644 -0.112 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -1.557 -1.815 0.942 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -2.171 -3.630 -0.705 0.00 0.00 +0.064 C ATOM 8 C LIG 1 0.847 -2.997 -1.586 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.480 -1.010 1.276 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.337 -0.017 2.261 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.889 0.648 2.361 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 4.374 0.398 1.315 0.00 0.00 -0.305 N ATOM 13 H LIG 1 4.329 -0.590 1.109 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.229 1.074 1.675 0.00 0.00 +0.245 C ATOM 15 O LIG 1 3.230 2.211 2.132 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 5.696 0.983 1.468 0.00 0.00 +0.101 C ATOM 17 C LIG 1 6.149 0.923 2.933 0.00 0.00 +0.033 C BRANCH 16 19 ATOM 18 C LIG 1 6.788 0.784 -0.847 0.00 0.00 -0.043 A ATOM 19 C LIG 1 6.645 0.310 0.480 0.00 0.00 -0.024 A ATOM 20 C LIG 1 7.356 -0.848 0.854 0.00 0.00 +0.006 A ATOM 21 C LIG 1 8.213 -1.497 -0.036 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.371 -1.010 -1.326 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.664 0.120 -1.728 0.00 0.00 +0.004 A BRANCH 18 25 ATOM 24 C LIG 1 6.845 3.282 -1.156 0.00 0.00 +0.009 C ATOM 25 C LIG 1 6.055 2.000 -1.375 0.00 0.00 +0.032 C ENDBRANCH 18 25 ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 26 ATOM 26 C LIG 1 -2.841 -1.817 1.645 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -3.945 -1.141 0.866 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -3.799 0.160 0.366 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.842 0.779 -0.329 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.062 0.119 -0.535 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -6.209 -1.179 -0.026 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.167 -1.799 0.670 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -7.155 0.766 -1.278 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -7.867 1.882 -0.796 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -8.845 2.509 -1.585 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -9.148 2.013 -2.852 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.473 0.896 -3.336 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.485 0.283 -2.559 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -7.630 2.468 0.538 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -7.485 3.652 0.777 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -7.691 1.546 1.512 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -7.534 2.053 2.335 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 9