REMARK Name = BDB051588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.784 0.757 -0.621 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -1.280 1.082 0.190 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.299 1.224 -1.817 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.071 1.439 -1.836 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.005 0.929 -0.823 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.376 0.582 -1.423 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.992 1.830 -2.090 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.954 2.758 -2.724 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.647 2.043 -3.034 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.023 1.433 -2.786 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.220 0.494 -0.430 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.982 1.841 -0.276 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -5.504 1.826 -2.159 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -5.389 1.846 -0.702 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -5.822 2.707 -0.368 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.355 -0.469 0.771 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.695 -1.175 1.062 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -5.395 -1.720 -0.190 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -6.669 -2.485 0.167 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.613 -1.637 1.013 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.923 -1.113 2.268 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.646 -0.342 1.933 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.357 -0.028 -0.392 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 2.926 -1.417 0.053 0.00 0.00 -0.013 A ATOM 25 C LIG 1 2.234 -1.635 1.255 0.00 0.00 +0.044 A ATOM 26 C LIG 1 1.845 -2.922 1.622 0.00 0.00 +0.126 A ATOM 27 F LIG 1 1.186 -3.105 2.774 0.00 0.00 -0.205 F ATOM 28 C LIG 1 2.127 -4.015 0.817 0.00 0.00 +0.076 A ATOM 29 C LIG 1 2.809 -3.805 -0.372 0.00 0.00 +0.126 A ATOM 30 F LIG 1 3.089 -4.848 -1.163 0.00 0.00 -0.205 F ATOM 31 C LIG 1 3.209 -2.527 -0.760 0.00 0.00 +0.044 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 3.453 0.847 0.742 0.00 0.00 -0.370 OA BRANCH 32 33 ATOM 33 C LIG 1 4.796 1.147 1.133 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 5.482 -0.026 1.843 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 N LIG 1 6.808 0.303 2.312 0.00 0.00 -0.279 N ATOM 36 H LIG 1 6.986 0.478 3.292 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 7.871 0.414 1.471 0.00 0.00 +0.400 C ATOM 38 O LIG 1 7.826 0.259 0.260 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 8.975 0.731 2.188 0.00 0.00 -0.454 OA ATOM 40 C LIG 1 10.158 0.865 1.400 0.00 0.00 +0.282 C ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 6 23 TORSDOF 12