REMARK Name = BDB013456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.524 -4.526 -2.497 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.235 -3.589 -1.598 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.414 -2.778 -0.646 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.364 -1.944 0.183 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.759 -1.855 0.056 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.383 -2.659 -0.905 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.632 -3.517 -1.715 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.923 -2.812 -0.446 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.503 -1.484 -0.071 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -4.024 -1.637 0.704 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -5.045 -1.764 -0.313 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -3.871 -2.663 1.719 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -4.247 -0.104 1.554 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -4.227 1.110 0.873 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -4.501 2.298 1.553 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.747 2.279 2.926 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.729 1.070 3.621 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -3.985 1.217 -0.466 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -2.609 0.926 -0.767 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -2.200 1.881 -1.885 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -4.489 -0.123 2.936 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -2.481 -0.528 -1.232 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.520 -0.852 0.930 0.00 0.00 +0.061 C BRANCH 23 24 ATOM 24 C LIG 1 2.665 0.494 0.208 0.00 0.00 -0.016 A ATOM 25 C LIG 1 1.917 1.645 0.585 0.00 0.00 -0.014 A ATOM 26 C LIG 1 0.948 1.654 1.730 0.00 0.00 +0.046 C ATOM 27 C LIG 1 2.150 2.812 -0.172 0.00 0.00 +0.135 A ATOM 28 N LIG 1 1.619 4.077 -0.095 0.00 0.00 -0.128 NA ATOM 29 N LIG 1 2.180 4.823 -1.044 0.00 0.00 -0.063 NA ATOM 30 N LIG 1 3.054 4.038 -1.708 0.00 0.00 -0.230 N ATOM 31 C LIG 1 3.819 4.569 -2.804 0.00 0.00 +0.176 C ATOM 32 C LIG 1 3.067 2.766 -1.212 0.00 0.00 +0.179 A ATOM 33 N LIG 1 3.792 1.713 -1.630 0.00 0.00 -0.234 NA ATOM 34 C LIG 1 3.544 0.607 -0.887 0.00 0.00 +0.117 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 3.857 -1.427 1.455 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 4.398 -0.645 2.629 0.00 0.00 +0.306 C ATOM 37 O LIG 1 3.845 0.300 3.166 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 5.590 -1.122 3.061 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 5.923 -1.895 2.570 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7