REMARK Name = BDB058751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.461 -3.972 0.017 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.053 -2.812 0.796 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.679 -1.639 1.161 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.180 -0.810 1.886 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.244 0.428 2.401 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.563 0.828 2.167 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.437 0.026 1.433 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.404 -1.455 1.956 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.008 -1.215 0.938 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.335 -2.675 1.308 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.494 -3.610 1.210 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.828 0.512 1.213 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.449 0.074 0.058 0.00 0.00 -0.311 N ATOM 14 H LIG 1 3.853 -0.287 -0.674 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.346 1.285 2.010 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.734 0.625 -0.339 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 C LIG 1 6.464 -0.302 -1.310 0.00 0.00 +0.054 C BRANCH 17 18 ATOM 18 C LIG 1 7.782 0.275 -1.762 0.00 0.00 -0.046 A ATOM 19 C LIG 1 8.927 0.139 -0.963 0.00 0.00 +0.007 A ATOM 20 C LIG 1 10.145 0.687 -1.371 0.00 0.00 +0.045 A ATOM 21 C LIG 1 10.216 1.374 -2.578 0.00 0.00 +0.117 A ATOM 22 C LIG 1 9.092 1.522 -3.380 0.00 0.00 +0.045 A ATOM 23 C LIG 1 7.874 0.975 -2.973 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 O LIG 1 11.385 1.925 -3.014 0.00 0.00 -0.507 OA ATOM 25 H LIG 1 12.071 1.757 -2.348 0.00 0.00 +0.292 HD ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 -2.575 -0.940 2.669 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -3.640 -0.404 1.743 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -4.963 -0.855 1.860 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.967 -0.343 1.033 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.679 0.641 0.077 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -4.358 1.095 -0.034 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.352 0.584 0.792 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -6.731 1.167 -0.804 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -7.735 2.060 -0.374 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -8.734 2.485 -1.270 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -8.743 2.034 -2.590 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.756 1.158 -3.027 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.762 0.730 -2.144 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -7.746 2.607 1.007 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -6.792 2.864 1.715 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -9.004 2.803 1.449 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -8.873 3.146 2.358 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 10