REMARK Name = BDB060039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.546 0.891 -0.930 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.502 1.346 -0.148 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.852 1.377 -0.684 0.00 0.00 +0.165 C ATOM 4 C LIG 1 1.621 2.275 0.286 0.00 0.00 +0.068 C ATOM 5 C LIG 1 0.922 2.036 1.635 0.00 0.00 +0.081 C ATOM 6 C LIG 1 1.067 3.219 2.584 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -0.542 1.765 1.249 0.00 0.00 +0.143 C ATOM 8 O LIG 1 -1.343 0.552 -2.103 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 1.466 -0.035 -0.695 0.00 0.00 +0.234 C ATOM 10 N LIG 1 2.319 -0.278 -1.749 0.00 0.00 -0.310 N ATOM 11 H LIG 1 2.312 0.351 -2.545 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 1.278 -0.835 0.222 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 3.036 -1.524 -1.875 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 4.380 -1.441 -1.198 0.00 0.00 -0.030 A ATOM 15 C LIG 1 4.519 -1.828 0.144 0.00 0.00 +0.013 A ATOM 16 C LIG 1 5.751 -1.732 0.813 0.00 0.00 -0.013 A ATOM 17 C LIG 1 6.889 -1.244 0.129 0.00 0.00 +0.022 A ATOM 18 C LIG 1 8.106 -1.190 0.853 0.00 0.00 +0.124 A ATOM 19 N LIG 1 8.207 -1.535 2.154 0.00 0.00 -0.240 NA ATOM 20 C LIG 1 7.095 -1.978 2.775 0.00 0.00 +0.113 A ATOM 21 C LIG 1 6.733 -0.844 -1.223 0.00 0.00 +0.012 A ATOM 22 C LIG 1 5.866 -2.103 2.155 0.00 0.00 +0.028 A ATOM 23 C LIG 1 5.496 -0.936 -1.872 0.00 0.00 +0.006 A BRANCH 18 24 ATOM 24 N LIG 1 9.285 -0.707 0.257 0.00 0.00 -0.343 N ATOM 25 H LIG 1 9.141 0.273 0.026 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 9.472 -1.223 -0.596 0.00 0.00 +0.144 HD ENDBRANCH 18 24 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 5 27 ATOM 27 O LIG 1 1.492 0.903 2.292 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 1.338 0.105 1.740 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.973 0.874 -0.300 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -3.686 2.221 -0.633 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.855 2.495 0.323 0.00 0.00 +0.009 C BRANCH 30 33 ATOM 32 C LIG 1 -4.637 3.720 -2.489 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -4.140 2.329 -2.107 0.00 0.00 +0.002 C ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.647 -0.355 -0.743 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -4.003 -0.263 -1.692 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.596 -0.961 0.185 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -3.874 -1.703 1.327 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -3.098 -2.928 0.842 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.997 -3.887 0.067 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.737 -3.186 -1.068 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -5.495 -1.953 -0.573 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 10