REMARK Name = BDB044387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.404 -0.777 -0.049 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.445 0.147 -0.478 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.429 -1.212 0.755 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.353 -2.247 1.420 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.132 -1.481 -0.137 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.238 -2.712 -1.030 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 2.230 -0.956 -0.600 0.00 0.00 -0.308 N ATOM 8 H LIG 1 2.425 -1.719 0.038 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 0.928 -0.513 -0.691 0.00 0.00 +0.233 C ATOM 10 O LIG 1 0.642 0.579 -1.183 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 3.367 -0.124 -1.032 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 3.737 0.914 0.078 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 O LIG 1 2.587 1.678 0.482 0.00 0.00 -0.388 OA ATOM 14 H LIG 1 1.927 1.646 -0.243 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 4.821 1.918 -0.348 0.00 0.00 +0.193 C BRANCH 15 16 ATOM 16 O LIG 1 6.124 1.335 -0.373 0.00 0.00 -0.374 OA BRANCH 16 17 ATOM 17 C LIG 1 6.816 1.404 0.878 0.00 0.00 +0.112 C ATOM 18 C LIG 1 7.527 2.747 1.005 0.00 0.00 +0.037 C ATOM 19 C LIG 1 7.830 0.266 0.896 0.00 0.00 +0.037 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 4.531 -1.056 -1.432 0.00 0.00 +0.028 C BRANCH 20 22 ATOM 21 C LIG 1 4.353 -0.952 -3.968 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.232 -0.659 -2.748 0.00 0.00 -0.015 C ATOM 23 C LIG 1 6.558 -1.411 -2.881 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 11 20 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 24 ATOM 24 C LIG 1 -3.676 -0.311 0.783 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 N LIG 1 -4.796 -1.153 1.182 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -4.606 -2.030 1.656 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 -6.089 -0.836 0.924 0.00 0.00 +0.401 C ATOM 28 O LIG 1 -6.449 0.179 0.349 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 -6.886 -1.815 1.405 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -8.328 -1.731 1.269 0.00 0.00 +0.107 C ATOM 31 C LIG 1 -8.857 -3.011 1.932 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -8.749 -1.732 -0.205 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -8.889 -0.521 2.024 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -3.489 0.858 1.764 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 -2.607 1.959 1.226 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -1.306 2.136 1.715 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -0.487 3.137 1.192 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.960 3.969 0.179 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.255 3.806 -0.308 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.077 2.807 0.213 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 3 24 TORSDOF 16