REMARK Name = BDB044217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 2.395 0.886 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.647 0.782 1.573 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.315 1.935 0.884 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.954 2.289 0.186 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.824 0.167 2.257 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.083 0.285 1.335 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 4.011 -0.013 3.583 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.468 -0.555 2.460 0.00 0.00 -0.270 N ATOM 9 H LIG 1 2.954 -1.411 2.627 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 4.393 1.142 3.695 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.036 -0.954 4.557 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 3.555 0.079 6.694 0.00 0.00 +0.048 C ATOM 13 C LIG 1 4.614 -0.545 5.804 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 3.118 -0.480 0.004 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 4.521 -0.801 -0.456 0.00 0.00 -0.045 A ATOM 16 C LIG 1 5.314 0.185 -1.056 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.613 -0.113 -1.473 0.00 0.00 +0.046 A ATOM 18 C LIG 1 7.141 -1.395 -1.302 0.00 0.00 +0.120 A ATOM 19 C LIG 1 6.359 -2.377 -0.697 0.00 0.00 +0.046 A ATOM 20 C LIG 1 5.057 -2.082 -0.276 0.00 0.00 +0.007 A BRANCH 18 21 ATOM 21 O LIG 1 8.421 -1.549 -1.758 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 8.977 -2.856 -1.677 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.927 1.349 0.149 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.096 1.023 0.810 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.153 1.291 1.786 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.569 0.821 -0.902 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.880 -0.171 0.468 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -3.559 -0.078 -0.912 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.579 1.078 -1.085 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -3.946 2.450 -1.343 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -4.990 3.568 -1.432 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -6.368 3.091 -1.885 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.256 1.932 -2.861 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.543 0.728 -2.243 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -2.005 -1.448 0.707 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 O LIG 1 -1.581 -1.395 2.096 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -0.801 -0.797 2.130 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -2.694 -2.824 0.535 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 O LIG 1 -4.045 -2.769 0.994 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -3.986 -2.559 1.946 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -2.620 -3.379 -0.896 0.00 0.00 +0.037 C BRANCH 41 42 ATOM 42 C LIG 1 -3.377 -4.707 -1.113 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -3.277 -5.122 -2.584 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.854 -5.834 -0.222 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.256 3.817 0.339 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 -0.222 4.021 -1.192 0.00 0.00 -0.015 C ATOM 47 C LIG 1 1.131 3.702 -1.826 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -0.606 5.470 -1.517 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 20