REMARK Name = BDB000172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.669 -0.227 -0.550 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.547 -0.195 -1.345 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.645 0.526 -0.913 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.403 0.816 -2.210 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.008 -0.353 -3.107 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.449 -0.593 -2.740 0.00 0.00 +0.109 C ATOM 7 O LIG 1 1.697 0.358 0.540 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.507 -0.329 0.040 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.451 0.397 0.731 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -2.599 1.372 0.511 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.407 -1.550 0.134 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.444 -0.246 1.556 0.00 0.00 +0.135 C ATOM 13 C LIG 1 -3.913 0.695 2.655 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -5.293 0.964 2.518 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -5.936 1.802 3.412 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.188 2.370 4.449 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -3.816 2.098 4.583 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.796 0.244 1.367 0.00 0.00 -0.012 A ATOM 19 C LIG 1 -7.070 0.182 0.827 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -7.276 -0.615 -0.305 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.218 -1.339 -0.880 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.933 -1.277 -0.337 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -3.166 1.253 3.682 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.734 -0.479 0.781 0.00 0.00 -0.015 A ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 2.911 -1.007 -1.052 0.00 0.00 +0.164 C BRANCH 25 27 ATOM 26 C LIG 1 4.467 0.794 -1.722 0.00 0.00 +0.230 C ATOM 27 N LIG 1 4.053 -0.125 -0.781 0.00 0.00 -0.302 N ATOM 28 H LIG 1 4.123 0.177 0.185 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 3.980 0.845 -2.852 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 5.533 1.815 -1.258 0.00 0.00 +0.137 C ATOM 31 C LIG 1 6.429 1.352 -0.110 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 3.950 3.198 0.043 0.00 0.00 +0.101 C ATOM 33 N LIG 1 4.929 3.146 -1.033 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 4.468 3.421 -1.903 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 3.082 -2.405 -0.376 0.00 0.00 -0.011 C ATOM 36 C LIG 1 1.897 -3.324 -0.729 0.00 0.00 +0.013 C ATOM 37 C LIG 1 4.368 -3.074 -0.913 0.00 0.00 +0.013 C ATOM 38 C LIG 1 3.189 -2.321 1.159 0.00 0.00 +0.013 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 7