REMARK Name = BDB034052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.236 -1.480 -0.647 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.551 -1.692 -1.023 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.771 -1.421 -1.974 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.119 -1.331 0.522 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.648 -1.528 -0.063 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.784 -0.023 0.308 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.812 0.292 1.174 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.186 -0.437 1.768 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.076 0.854 -0.192 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.958 1.663 1.687 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LIG 1 -2.958 1.760 2.856 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -3.223 1.469 4.018 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -1.680 2.084 2.487 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -0.967 1.970 3.195 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -1.393 1.905 1.526 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -5.413 1.893 2.124 0.00 0.00 +0.034 C BRANCH 16 17 ATOM 17 C LIG 1 -5.859 3.364 2.274 0.00 0.00 -0.015 C ATOM 18 C LIG 1 -5.819 4.122 0.946 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -5.084 4.129 3.344 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.574 -2.499 1.130 0.00 0.00 +0.032 C BRANCH 20 21 ATOM 21 C LIG 1 -3.421 -3.771 0.959 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -2.882 -4.770 -0.074 0.00 0.00 +0.015 C BRANCH 22 23 ATOM 23 C LIG 1 -3.451 -4.638 -1.490 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 N LIG 1 -4.872 -4.956 -1.570 0.00 0.00 -0.330 NA ATOM 25 H LIG 1 -5.416 -4.345 -0.965 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -5.029 -5.904 -1.227 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 0.779 -1.450 -1.812 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 N LIG 1 1.924 -0.673 -1.341 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.118 -0.713 -0.342 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.762 0.004 -2.190 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.582 0.053 -3.408 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.897 0.775 -1.497 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 N LIG 1 4.967 0.949 -2.485 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.674 1.359 -3.365 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 5.967 0.006 -2.582 0.00 0.00 +0.211 C ATOM 36 O LIG 1 6.122 -0.909 -1.780 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 6.861 0.184 -3.779 0.00 0.00 +0.109 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 3.336 2.114 -1.011 0.00 0.00 +0.094 C BRANCH 38 39 ATOM 39 C LIG 1 4.246 2.752 -0.009 0.00 0.00 +0.082 A ATOM 40 S LIG 1 5.352 3.975 -0.482 0.00 0.00 -0.072 S ATOM 41 C LIG 1 5.914 4.095 1.141 0.00 0.00 +0.039 A ATOM 42 C LIG 1 5.206 3.189 1.934 0.00 0.00 +0.078 A ATOM 43 C LIG 1 5.505 3.115 3.310 0.00 0.00 +0.029 A ATOM 44 C LIG 1 6.494 3.942 3.853 0.00 0.00 +0.002 A ATOM 45 C LIG 1 7.186 4.838 3.044 0.00 0.00 +0.001 A ATOM 46 C LIG 1 6.909 4.930 1.676 0.00 0.00 +0.017 A ATOM 47 N LIG 1 4.254 2.435 1.267 0.00 0.00 -0.244 NA ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 48 ATOM 48 C LIG 1 1.217 -2.853 -2.298 0.00 0.00 +0.015 C ATOM 49 C LIG 1 1.744 -3.725 -1.149 0.00 0.00 +0.010 C BRANCH 48 51 ATOM 50 C LIG 1 -0.355 -2.933 -4.328 0.00 0.00 +0.004 C ATOM 51 C LIG 1 0.132 -3.631 -3.067 0.00 0.00 +0.002 C ENDBRANCH 48 51 ENDBRANCH 27 48 ENDBRANCH 1 27 TORSDOF 19