REMARK Name = BDB044165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.650 -0.040 -0.933 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -0.691 -0.079 -1.950 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.436 -0.536 -0.258 0.00 0.00 +0.217 C ATOM 4 O LIG 1 0.617 -0.340 0.940 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.365 -1.373 -1.135 0.00 0.00 +0.088 C BRANCH 5 6 ATOM 6 C LIG 1 0.746 -2.764 -1.403 0.00 0.00 +0.049 C BRANCH 6 7 ATOM 7 C LIG 1 0.865 -3.772 -0.273 0.00 0.00 -0.039 A ATOM 8 C LIG 1 1.849 -4.808 -0.246 0.00 0.00 -0.015 A ATOM 9 C LIG 1 1.893 -5.674 0.880 0.00 0.00 -0.018 A ATOM 10 C LIG 1 2.853 -6.698 0.952 0.00 0.00 +0.008 A ATOM 11 C LIG 1 3.777 -6.889 -0.073 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.749 -6.063 -1.186 0.00 0.00 +0.001 A ATOM 13 C LIG 1 0.980 -5.511 1.930 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.018 -4.508 1.889 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.800 -5.039 -1.271 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -0.040 -3.648 0.798 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 2.784 -1.432 -0.555 0.00 0.00 +0.108 C BRANCH 17 18 ATOM 18 C LIG 1 3.501 -0.106 -0.731 0.00 0.00 +0.214 C ATOM 19 N LIG 1 4.874 -0.225 -0.749 0.00 0.00 -0.315 N ATOM 20 H LIG 1 5.301 -1.119 -0.538 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.919 0.969 -0.850 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.733 0.934 -0.907 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 6.110 1.556 0.440 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 6.814 2.875 0.258 0.00 0.00 -0.046 A ATOM 25 C LIG 1 6.094 4.074 0.349 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.729 5.299 0.146 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.091 5.339 -0.152 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.818 4.153 -0.237 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.184 2.926 -0.035 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.631 0.848 -0.314 0.00 0.00 +0.165 C BRANCH 30 33 ATOM 31 N LIG 1 -4.046 1.352 -0.820 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -4.753 1.361 -1.550 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.830 0.932 -1.276 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -2.719 0.657 -2.474 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.571 1.339 0.553 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 C LIG 1 -4.844 -0.110 1.040 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -6.077 -0.867 0.502 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -6.265 -2.159 1.311 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -5.965 -1.227 -0.978 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -5.768 2.316 0.643 0.00 0.00 +0.243 C BRANCH 40 41 ATOM 41 C LIG 1 -6.351 2.372 2.061 0.00 0.00 +0.338 C ATOM 42 O LIG 1 -5.707 2.252 3.095 0.00 0.00 -0.248 OA BRANCH 41 44 ATOM 43 C LIG 1 -8.340 2.714 3.265 0.00 0.00 +0.280 C ATOM 44 O LIG 1 -7.691 2.643 1.994 0.00 0.00 -0.466 OA ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 O LIG 1 -6.727 2.001 -0.372 0.00 0.00 -0.379 OA ATOM 46 H LIG 1 -7.526 2.521 -0.163 0.00 0.00 +0.211 HD ENDBRANCH 40 45 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 47 ATOM 47 C LIG 1 -1.077 2.247 0.018 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.394 2.929 -1.121 0.00 0.00 +0.038 A ATOM 49 N LIG 1 0.955 2.815 -1.366 0.00 0.00 -0.348 N ATOM 50 H LIG 1 1.627 2.239 -0.863 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 1.241 3.574 -2.466 0.00 0.00 +0.196 A ATOM 52 N LIG 1 0.170 4.171 -2.934 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -0.856 3.759 -2.121 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 30 47 ENDBRANCH 1 30 TORSDOF 19