REMARK Name = BDB044379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.328 0.907 0.760 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.128 0.707 0.425 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.210 0.806 1.435 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.881 0.280 0.014 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.727 -0.483 -0.940 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.359 0.214 -0.227 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.465 1.274 0.021 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 4.010 2.532 -0.499 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.046 2.557 -0.337 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.821 0.953 -0.614 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 6.867 2.078 -0.493 0.00 0.00 +0.005 C BRANCH 11 13 ATOM 12 C LIG 1 8.212 3.679 0.908 0.00 0.00 +0.007 C ATOM 13 C LIG 1 7.199 2.528 0.944 0.00 0.00 -0.017 C ATOM 14 C LIG 1 7.746 1.387 1.801 0.00 0.00 +0.007 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 3.717 -1.191 0.299 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 4.335 -2.135 -0.754 0.00 0.00 -0.015 C ATOM 17 C LIG 1 3.298 -2.609 -1.775 0.00 0.00 +0.007 C ATOM 18 C LIG 1 4.956 -3.351 -0.057 0.00 0.00 +0.007 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -1.520 0.125 0.409 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.407 -0.881 0.445 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -2.476 0.633 -0.442 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -2.489 1.806 -0.808 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.516 -0.395 -0.926 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -4.722 0.349 -1.267 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -4.635 1.075 -1.967 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -5.620 0.676 -0.297 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -5.664 0.172 0.814 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -6.409 1.673 -0.757 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -7.402 2.288 0.100 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -6.752 2.945 1.324 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -8.493 1.288 0.500 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -8.036 3.388 -0.767 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -2.938 -1.157 -2.128 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -3.758 -2.373 -2.495 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -3.449 -3.625 -1.951 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -4.219 -4.745 -2.272 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.305 -4.622 -3.137 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.622 -3.379 -3.682 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.853 -2.260 -3.362 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 40 ATOM 40 C LIG 1 -0.188 1.058 2.276 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 0.272 -0.177 2.963 0.00 0.00 +0.061 A ATOM 42 N LIG 1 1.621 -0.458 3.035 0.00 0.00 -0.241 NA ATOM 43 C LIG 1 1.700 -1.599 3.679 0.00 0.00 +0.196 A ATOM 44 N LIG 1 0.466 -2.065 4.029 0.00 0.00 -0.351 N ATOM 45 H LIG 1 0.274 -2.921 4.535 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 -0.458 -1.160 3.588 0.00 0.00 +0.107 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 18