REMARK Name = BDB044321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.175 1.856 -1.273 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.200 1.786 -0.596 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.243 1.720 -1.585 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.427 1.179 -2.430 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.941 2.228 0.523 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.611 1.332 -1.036 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 3.779 1.126 1.157 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.600 1.743 -0.042 0.00 0.00 -0.269 N ATOM 9 H LIG 1 3.885 2.711 -0.032 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 3.319 0.046 1.486 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.560 1.921 1.925 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 5.788 2.676 3.800 0.00 0.00 +0.055 C ATOM 13 C LIG 1 4.915 1.526 3.275 0.00 0.00 +0.107 C ATOM 14 C LIG 1 5.749 0.240 3.277 0.00 0.00 +0.055 C ATOM 15 C LIG 1 3.674 1.407 4.167 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.638 -0.158 -1.432 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 3.932 -0.566 -2.101 0.00 0.00 -0.045 A ATOM 18 C LIG 1 4.925 -1.239 -1.377 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.124 -1.603 -1.990 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.342 -1.298 -3.332 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.361 -0.630 -4.063 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.161 -0.265 -3.451 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.712 0.506 -0.747 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.917 0.593 -0.076 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -3.291 1.507 0.153 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.148 -0.569 -0.939 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.569 -0.595 0.497 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 -4.533 -0.165 1.627 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -4.961 -1.269 2.565 0.00 0.00 -0.046 A ATOM 30 C LIG 1 -6.309 -1.641 2.655 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -6.705 -2.664 3.518 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.761 -3.319 4.306 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.420 -2.948 4.236 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.021 -1.926 3.373 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.181 -1.494 -0.621 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 O LIG 1 -4.748 -2.708 -0.106 0.00 0.00 -0.388 OA ATOM 37 H LIG 1 -4.098 -3.099 0.506 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -5.271 -0.813 -1.459 0.00 0.00 +0.189 C BRANCH 38 39 ATOM 39 O LIG 1 -6.500 -0.754 -0.737 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -6.587 -1.650 -0.347 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 -1.984 2.312 -2.497 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -1.904 1.363 -3.650 0.00 0.00 +0.061 A ATOM 43 N LIG 1 -0.680 0.975 -4.154 0.00 0.00 -0.241 NA ATOM 44 C LIG 1 -0.952 0.131 -5.122 0.00 0.00 +0.196 A ATOM 45 N LIG 1 -2.299 -0.038 -5.275 0.00 0.00 -0.351 N ATOM 46 H LIG 1 -2.746 -0.640 -5.953 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 -2.922 0.748 -4.345 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17