REMARK Name = BDB033845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.094 0.471 1.712 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.484 -0.228 0.394 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.938 -1.520 0.526 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.254 -1.840 1.433 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.401 0.329 -0.701 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.271 -2.343 -0.639 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.714 -2.018 -1.089 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.838 -0.774 -1.668 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.033 -0.147 -1.614 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.657 -2.792 -0.945 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.088 -0.258 -2.198 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -4.526 0.956 -1.423 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -4.416 2.237 -1.975 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -4.857 3.352 -1.260 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.396 3.199 0.017 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.498 1.928 0.582 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -3.925 2.490 -3.228 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -3.213 1.406 -3.830 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -5.066 0.812 -0.134 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -3.943 0.081 -3.680 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -1.082 -3.826 -0.289 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -1.081 -4.718 -1.535 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -0.954 -6.214 -1.218 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 0.298 -6.634 -0.444 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 1.526 -6.262 -1.136 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 2.327 -6.630 -0.622 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 1.629 -5.249 -1.132 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.064 1.552 2.322 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.082 1.280 1.405 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.185 1.577 0.436 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.009 1.164 3.490 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.257 2.369 1.786 0.00 0.00 +0.163 C BRANCH 32 34 ATOM 33 C LIG 1 4.722 4.069 2.849 0.00 0.00 +0.213 C ATOM 34 N LIG 1 3.912 2.964 2.950 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.670 2.583 3.860 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 4.974 4.613 1.780 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 6.217 5.701 4.055 0.00 0.00 +0.013 C ATOM 38 C LIG 1 5.254 4.536 4.188 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.236 1.481 0.998 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.694 0.960 -0.313 0.00 0.00 -0.045 A ATOM 41 C LIG 1 3.500 -0.417 -0.505 0.00 0.00 +0.012 A ATOM 42 C LIG 1 2.969 -0.918 -1.707 0.00 0.00 -0.018 A ATOM 43 C LIG 1 2.620 -0.015 -2.736 0.00 0.00 -0.018 A ATOM 44 C LIG 1 2.080 -0.514 -3.933 0.00 0.00 +0.008 A ATOM 45 C LIG 1 1.899 -1.885 -4.118 0.00 0.00 +0.001 A ATOM 46 C LIG 1 2.255 -2.776 -3.110 0.00 0.00 +0.001 A ATOM 47 C LIG 1 2.829 1.359 -2.543 0.00 0.00 +0.009 A ATOM 48 C LIG 1 2.783 -2.296 -1.909 0.00 0.00 +0.008 A ATOM 49 C LIG 1 3.369 1.841 -1.349 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -1.229 1.325 2.325 0.00 0.00 +0.015 C ATOM 51 C LIG 1 -1.699 2.437 1.375 0.00 0.00 +0.010 C BRANCH 50 52 ATOM 52 C LIG 1 -2.447 0.502 2.790 0.00 0.00 +0.002 C ATOM 53 C LIG 1 -2.136 -0.457 3.930 0.00 0.00 +0.004 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 17