REMARK Name = BDB050563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.199 0.850 -1.107 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.351 1.541 -1.379 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.408 2.151 -2.190 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.042 0.183 -0.082 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.494 1.577 -0.462 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.709 1.792 -1.381 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.873 1.121 -1.179 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -5.584 1.349 -1.862 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.650 2.581 -2.332 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.125 -0.048 -0.345 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -4.725 -1.373 -1.003 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -5.007 -2.581 -0.330 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.659 -3.815 -0.882 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.994 -3.867 -2.105 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.698 -2.687 -2.785 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.057 -1.450 -2.240 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -6.587 -0.002 0.092 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.913 0.391 1.401 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -8.244 0.460 1.811 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.265 0.137 0.919 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.960 -0.247 -0.384 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.629 -0.312 -0.799 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.342 2.758 0.511 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.322 2.735 1.690 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -2.685 2.317 3.021 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -2.073 0.917 3.046 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -3.078 -0.122 2.856 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -2.594 -1.016 2.771 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -3.643 -0.195 3.702 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 0.879 0.922 -2.214 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 0.424 0.172 -3.486 0.00 0.00 +0.018 C ATOM 32 C LIG 1 0.326 -1.352 -3.341 0.00 0.00 +0.006 C ATOM 33 C LIG 1 1.639 -1.928 -3.870 0.00 0.00 +0.000 C ATOM 34 C LIG 1 2.393 -0.782 -4.535 0.00 0.00 +0.000 C ATOM 35 C LIG 1 1.384 0.348 -4.665 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 3.067 1.243 -1.115 0.00 0.00 +0.234 C ATOM 37 N LIG 1 2.110 0.397 -1.633 0.00 0.00 -0.302 N ATOM 38 H LIG 1 2.023 -0.519 -1.203 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 3.072 2.457 -1.313 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.108 0.554 -0.220 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 6.531 0.884 -0.643 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.313 1.380 -0.242 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.173 2.386 -0.218 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 6.718 -0.296 -0.918 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 8.978 1.366 -1.000 0.00 0.00 +0.013 C ATOM 46 C LIG 1 7.606 1.949 -0.717 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 3.517 0.425 1.188 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 4.387 -0.376 2.107 0.00 0.00 +0.082 A ATOM 49 S LIG 1 4.414 -2.091 2.001 0.00 0.00 -0.072 S ATOM 50 C LIG 1 5.552 -2.152 3.291 0.00 0.00 +0.042 A ATOM 51 C LIG 1 5.819 -0.851 3.724 0.00 0.00 +0.079 A ATOM 52 C LIG 1 6.725 -0.659 4.790 0.00 0.00 +0.032 A ATOM 53 C LIG 1 7.336 -1.767 5.387 0.00 0.00 +0.040 A ATOM 54 C LIG 1 7.052 -3.046 4.930 0.00 0.00 +0.125 A ATOM 55 F LIG 1 7.639 -4.094 5.522 0.00 0.00 -0.205 F ATOM 56 C LIG 1 6.165 -3.272 3.880 0.00 0.00 +0.055 A ATOM 57 N LIG 1 5.139 0.149 3.050 0.00 0.00 -0.244 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18