REMARK Name = BDB044326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 -0.430 1.522 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.652 -0.460 0.534 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.837 0.200 1.278 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.340 -0.878 0.373 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.053 -1.548 -0.576 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.712 -0.604 -0.474 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.068 -2.078 -0.784 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.976 -2.764 0.268 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.332 -2.824 1.664 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.857 -3.992 2.494 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.546 -5.338 1.834 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.495 -5.267 0.306 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.402 -4.165 -0.232 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.451 0.207 -1.786 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 1.602 -0.526 -2.672 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 0.868 0.044 -2.968 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 1.910 1.630 -1.580 0.00 0.00 +0.048 C BRANCH 17 18 ATOM 18 C LIG 1 2.771 2.562 -0.718 0.00 0.00 +0.083 C BRANCH 18 19 ATOM 19 N LIG 1 3.996 3.024 -1.368 0.00 0.00 -0.316 NA ATOM 20 H LIG 1 3.867 3.060 -2.380 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 5.211 2.288 -1.042 0.00 0.00 +0.081 C BRANCH 21 22 ATOM 22 C LIG 1 5.731 2.493 0.388 0.00 0.00 +0.018 C BRANCH 22 24 ATOM 23 C LIG 1 6.533 3.998 2.238 0.00 0.00 +0.007 C ATOM 24 C LIG 1 5.982 3.958 0.807 0.00 0.00 -0.016 C ATOM 25 C LIG 1 6.946 4.683 -0.134 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -1.962 -0.303 1.034 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.489 -1.177 0.958 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.373 0.804 0.342 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -1.665 1.809 0.223 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.777 0.710 -0.286 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 -4.190 2.083 -0.570 0.00 0.00 -0.269 N ATOM 32 H LIG 1 -3.504 2.825 -0.483 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -5.471 2.436 -0.829 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -6.404 1.653 -0.911 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.535 3.778 -0.966 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.793 4.436 -1.263 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -6.450 5.930 -1.307 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -7.829 4.203 -0.155 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.326 4.011 -2.638 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -3.738 -0.144 -1.566 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -4.130 -1.587 -1.347 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -3.196 -2.615 -1.510 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -3.572 -3.949 -1.331 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.884 -4.268 -0.983 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.822 -3.252 -0.819 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.450 -1.919 -1.007 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.467 -1.372 2.728 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 -1.106 -2.707 2.529 0.00 0.00 +0.061 A ATOM 49 N LIG 1 -2.470 -2.795 2.344 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 -2.726 -4.078 2.210 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -1.586 -4.825 2.307 0.00 0.00 -0.351 N ATOM 52 H LIG 1 -1.530 -5.833 2.242 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -0.543 -3.965 2.509 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21