REMARK Name = BDB043873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 -1.324 1.210 0.00 0.00 +0.078 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.818 -0.147 0.906 0.00 0.00 +0.216 C ATOM 3 N LIG 1 2.050 -0.479 0.395 0.00 0.00 -0.310 N ATOM 4 H LIG 1 2.345 -1.446 0.441 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.554 1.015 1.217 0.00 0.00 -0.276 OA BRANCH 3 6 ATOM 6 C LIG 1 3.077 0.496 -0.012 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.617 1.314 -1.249 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.530 0.588 -2.611 0.00 0.00 -0.009 C ATOM 9 C LIG 1 1.537 -0.574 -2.650 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.300 -1.072 -4.078 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.529 -0.944 -4.979 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.826 -0.982 -4.181 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.903 0.157 -3.155 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.536 1.448 1.157 0.00 0.00 +0.140 C BRANCH 14 15 ATOM 15 O LIG 1 3.213 0.851 2.425 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 2.241 0.932 2.495 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.059 1.747 1.189 0.00 0.00 +0.045 C BRANCH 17 18 ATOM 18 C LIG 1 5.610 2.313 -0.131 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 O LIG 1 7.012 2.529 -0.046 0.00 0.00 -0.395 OA ATOM 20 H LIG 1 7.301 2.897 -0.899 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C LIG 1 5.519 2.555 2.446 0.00 0.00 +0.011 C BRANCH 21 22 ATOM 22 C LIG 1 4.880 3.910 2.830 0.00 0.00 -0.017 C ATOM 23 C LIG 1 3.575 3.769 3.616 0.00 0.00 +0.007 C ATOM 24 C LIG 1 4.711 4.893 1.677 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 -1.538 -0.795 1.566 0.00 0.00 +0.046 C BRANCH 25 26 ATOM 26 C LIG 1 -2.265 0.057 0.502 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 O LIG 1 -2.140 -0.578 -0.773 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.864 -0.254 -1.350 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -3.775 0.318 0.846 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 N LIG 1 -4.566 -0.915 0.731 0.00 0.00 -0.275 N ATOM 31 H LIG 1 -4.526 -1.616 1.462 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 -4.950 -1.403 -0.484 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -4.843 -0.791 -1.536 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -5.414 -2.664 -0.329 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -5.851 -3.428 -1.484 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -7.085 -2.785 -2.130 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.252 -4.804 -0.922 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -4.714 -3.633 -2.493 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -4.008 0.990 2.214 0.00 0.00 +0.060 C BRANCH 39 40 ATOM 40 C LIG 1 -3.418 2.377 2.316 0.00 0.00 -0.046 A ATOM 41 C LIG 1 -2.291 2.620 3.112 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -1.744 3.902 3.198 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.325 4.960 2.499 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.444 4.731 1.699 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -3.993 3.448 1.611 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.089 -2.439 0.139 0.00 0.00 +0.015 C BRANCH 46 48 ATOM 47 C LIG 1 -0.905 -4.330 1.646 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -1.091 -3.599 0.315 0.00 0.00 -0.016 C ATOM 49 C LIG 1 -0.937 -4.592 -0.842 0.00 0.00 +0.007 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 22