REMARK Name = BDB044325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.473 -0.912 -0.384 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.686 -1.853 0.298 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.134 -2.679 0.497 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.032 -0.726 -0.151 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.616 0.331 -0.384 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.139 -1.970 0.476 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.868 -2.008 -0.886 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.410 -3.140 -1.831 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.600 -4.537 -1.206 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.757 -5.660 -2.235 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.056 -5.336 -3.545 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.621 -4.069 -4.188 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.147 -3.049 -3.174 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.782 -0.915 1.430 0.00 0.00 +0.148 C BRANCH 14 15 ATOM 15 O LIG 1 3.944 0.367 0.813 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.083 0.596 0.397 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.015 -0.761 2.763 0.00 0.00 +0.114 C BRANCH 17 18 ATOM 18 N LIG 1 3.608 0.238 3.666 0.00 0.00 -0.313 NA ATOM 19 H LIG 1 3.867 1.047 3.091 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 4.796 -0.255 4.359 0.00 0.00 +0.081 C BRANCH 20 21 ATOM 21 C LIG 1 5.372 0.818 5.293 0.00 0.00 +0.018 C BRANCH 21 23 ATOM 22 C LIG 1 5.091 2.440 7.192 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.420 1.316 6.399 0.00 0.00 -0.016 C ATOM 24 C LIG 1 3.998 0.195 7.351 0.00 0.00 +0.007 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.158 0.316 -0.009 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -0.973 1.142 -0.572 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -2.337 0.292 0.712 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -2.656 -0.664 1.414 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.104 1.625 0.657 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 -3.022 2.173 -0.694 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -3.048 1.537 -1.490 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 -3.217 3.490 -0.959 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -3.349 4.355 -0.108 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.258 3.668 -2.298 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.456 4.988 -2.864 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -3.456 4.765 -4.384 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -2.296 5.924 -2.505 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -4.813 5.574 -2.456 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -4.539 1.529 1.205 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -5.542 0.789 0.345 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -6.279 1.469 -0.635 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -7.237 0.798 -1.398 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.471 -0.560 -1.189 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.745 -1.248 -0.219 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.783 -0.579 0.541 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.687 -1.257 -1.866 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -2.124 -1.276 -2.259 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -2.735 -0.129 -2.721 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -3.980 -0.472 -2.965 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -4.209 -1.780 -2.647 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -5.102 -2.251 -2.705 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -3.030 -2.313 -2.208 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20