REMARK Name = BDB008207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.646 1.073 -0.175 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.485 0.189 0.696 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.812 0.964 -0.225 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.199 0.991 -1.163 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.936 -0.245 1.713 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 2.992 -0.107 0.394 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 3.472 -0.872 1.560 0.00 0.00 -0.297 N ATOM 8 H LIG 1 2.798 -0.954 2.316 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.752 -1.339 1.734 0.00 0.00 +0.245 C ATOM 10 O LIG 1 5.660 -1.156 0.932 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 5.016 -2.080 3.000 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.013 -2.792 3.672 0.00 0.00 +0.013 A ATOM 13 C LIG 1 4.312 -3.471 4.856 0.00 0.00 +0.001 A ATOM 14 C LIG 1 5.610 -3.450 5.367 0.00 0.00 +0.000 A ATOM 15 C LIG 1 6.615 -2.757 4.694 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.321 -2.078 3.510 0.00 0.00 +0.013 A ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 17 C LIG 1 2.383 -2.283 -0.868 0.00 0.00 +0.006 C ATOM 18 C LIG 1 3.109 -0.941 -0.910 0.00 0.00 +0.032 C ENDBRANCH 6 18 BRANCH 6 19 ATOM 19 C LIG 1 3.761 1.229 0.230 0.00 0.00 +0.032 C ATOM 20 C LIG 1 3.739 2.126 1.465 0.00 0.00 +0.006 C ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -1.185 -0.015 -1.127 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -2.404 -0.534 -0.774 0.00 0.00 -0.300 N ATOM 23 H LIG 1 -2.815 -0.270 0.121 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -0.574 -0.341 -2.144 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.136 -1.582 -1.500 0.00 0.00 +0.110 C ATOM 26 C LIG 1 -2.357 -2.912 -1.552 0.00 0.00 +0.035 C ATOM 27 C LIG 1 -2.578 -3.450 -2.961 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -2.656 -2.201 -3.819 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -3.429 -1.198 -2.966 0.00 0.00 +0.035 C BRANCH 25 30 ATOM 30 C LIG 1 -4.456 -1.760 -0.692 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -4.694 -1.111 0.328 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 -5.358 -2.685 -1.125 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -5.319 -3.111 -2.041 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -6.233 -2.739 -0.619 0.00 0.00 +0.145 HD ENDBRANCH 25 30 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 35 ATOM 35 C LIG 1 -1.077 2.470 -0.637 0.00 0.00 +0.033 C BRANCH 35 36 ATOM 36 C LIG 1 -2.564 2.750 -0.406 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 -2.921 4.192 -0.769 0.00 0.00 +0.115 C BRANCH 37 38 ATOM 38 N LIG 1 -4.339 4.414 -0.536 0.00 0.00 -0.356 N ATOM 39 H LIG 1 -4.913 3.687 -0.958 0.00 0.00 +0.162 HD BRANCH 38 40 ATOM 40 C LIG 1 -4.933 5.599 -0.794 0.00 0.00 +0.188 C ATOM 41 N LIG 1 -6.049 5.636 -1.425 0.00 0.00 -0.269 NA ATOM 42 H LIG 1 -6.341 6.607 -1.543 0.00 0.00 +0.190 HD BRANCH 40 43 ATOM 43 N LIG 1 -4.292 6.686 -0.331 0.00 0.00 -0.370 N ATOM 44 H LIG 1 -4.862 7.519 -0.270 0.00 0.00 +0.159 HD ATOM 45 H LIG 1 -3.824 6.505 0.550 0.00 0.00 +0.159 HD ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15