REMARK Name = BDB043161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.723 -2.052 0.194 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.016 -0.975 -0.877 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.118 -0.170 -0.673 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.260 0.078 0.307 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.326 -0.919 -1.896 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.532 0.829 -1.666 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -2.939 0.220 -3.039 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.173 -0.691 -3.226 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.419 0.063 -3.712 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.534 -0.888 -4.165 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.445 -2.288 -3.556 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.903 -2.241 -2.136 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.489 -1.655 -2.073 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.478 1.928 -1.100 0.00 0.00 +0.172 C BRANCH 14 15 ATOM 15 O LIG 1 -3.969 2.759 -2.167 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.215 3.282 -2.491 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.671 1.428 -0.267 0.00 0.00 +0.263 C BRANCH 17 18 ATOM 18 O LIG 1 -5.375 2.520 0.352 0.00 0.00 -0.474 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.815 2.967 1.529 0.00 0.00 +0.215 A ATOM 20 N LIG 1 -3.659 2.431 1.970 0.00 0.00 -0.221 NA ATOM 21 C LIG 1 -3.168 2.918 3.130 0.00 0.00 +0.114 A ATOM 22 C LIG 1 -3.779 3.922 3.865 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.965 4.462 3.381 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -5.495 3.978 2.189 0.00 0.00 +0.067 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 N LIG 1 0.718 -2.224 0.411 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.180 -2.715 -0.349 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.509 -1.226 0.951 0.00 0.00 +0.255 C ATOM 28 O LIG 1 1.072 -0.152 1.350 0.00 0.00 -0.272 OA BRANCH 27 29 ATOM 29 C LIG 1 2.998 -1.607 1.053 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 O LIG 1 3.824 -0.457 0.839 0.00 0.00 -0.437 OA BRANCH 30 31 ATOM 31 C LIG 1 3.917 -0.079 -0.464 0.00 0.00 +0.404 C ATOM 32 N LIG 1 4.653 1.083 -0.635 0.00 0.00 -0.267 N ATOM 33 C LIG 1 5.092 1.912 0.478 0.00 0.00 +0.112 C ATOM 34 C LIG 1 6.469 2.530 0.230 0.00 0.00 +0.037 C ATOM 35 C LIG 1 6.728 2.869 -1.247 0.00 0.00 +0.054 C ATOM 36 C LIG 1 5.424 2.999 -2.030 0.00 0.00 +0.037 C ATOM 37 C LIG 1 4.652 1.683 -1.961 0.00 0.00 +0.112 C ATOM 38 O LIG 1 3.410 -0.708 -1.385 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 N LIG 1 7.534 4.084 -1.378 0.00 0.00 -0.327 NA ATOM 40 H LIG 1 7.064 4.867 -0.924 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 8.420 3.964 -0.887 0.00 0.00 +0.118 HD ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 3.245 -2.139 2.471 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 4.525 -2.940 2.563 0.00 0.00 -0.043 A ATOM 44 C LIG 1 4.499 -4.336 2.442 0.00 0.00 +0.004 A ATOM 45 C LIG 1 5.683 -5.072 2.500 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.902 -4.421 2.675 0.00 0.00 +0.000 A ATOM 47 C LIG 1 6.939 -3.032 2.792 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.756 -2.294 2.735 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -1.631 -2.161 1.432 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 -0.705 -1.258 3.890 0.00 0.00 +0.084 C ATOM 51 S LIG 1 -1.793 -0.727 2.545 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 18