REMARK Name = BDB044130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.304 0.062 1.681 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.774 -1.871 0.458 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.675 -2.321 0.312 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.870 -0.918 1.436 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.907 -0.876 2.102 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.125 -1.913 -0.701 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 1.465 -2.620 -0.388 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 1.409 -3.834 0.571 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.826 -4.268 0.977 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.800 -5.328 2.084 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.533 -6.186 2.081 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.990 -6.372 0.672 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.636 -5.037 0.004 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -0.590 -2.494 -1.962 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 -1.964 -2.075 -1.917 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -2.442 -2.567 -2.619 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 0.056 -1.949 -3.237 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 -0.574 -2.724 -4.720 0.00 0.00 -0.026 S ATOM 19 O LIG 1 -0.596 -1.700 -5.750 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -1.802 -3.418 -4.373 0.00 0.00 -0.174 OA BRANCH 18 22 ATOM 21 C LIG 1 1.947 -3.326 -5.687 0.00 0.00 +0.031 C ATOM 22 C LIG 1 0.639 -3.961 -5.220 0.00 0.00 +0.124 C ATOM 23 C LIG 1 0.889 -4.997 -4.133 0.00 0.00 +0.031 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -0.253 1.370 2.041 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -0.730 1.845 1.283 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -0.734 1.689 3.299 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -0.368 1.126 4.327 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.678 2.916 3.309 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -2.776 2.696 2.358 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -3.535 2.088 2.641 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -2.814 3.045 1.046 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -3.765 2.774 0.330 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -1.671 3.655 0.653 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -1.471 4.032 -0.735 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -1.412 2.790 -1.634 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -2.525 5.037 -1.208 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -0.097 4.719 -0.753 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -2.209 3.158 4.733 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.118 4.352 4.950 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -3.134 5.472 4.108 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -3.977 6.553 4.378 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.803 6.540 5.501 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.787 5.442 6.356 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.946 4.361 6.087 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 1.344 -0.519 2.645 0.00 0.00 +0.033 C BRANCH 45 46 ATOM 46 C LIG 1 2.555 0.388 2.926 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 3.538 0.506 1.762 0.00 0.00 +0.107 C BRANCH 47 48 ATOM 48 N LIG 1 3.019 1.294 0.670 0.00 0.00 -0.281 N ATOM 49 H LIG 1 2.654 2.223 0.855 0.00 0.00 +0.152 HD ATOM 50 C LIG 1 3.292 1.027 -0.637 0.00 0.00 +0.401 C ATOM 51 O LIG 1 3.869 0.035 -1.057 0.00 0.00 -0.226 OA BRANCH 50 52 ATOM 52 O LIG 1 2.810 2.030 -1.404 0.00 0.00 -0.446 OA BRANCH 52 53 ATOM 53 C LIG 1 3.079 1.867 -2.800 0.00 0.00 +0.269 C BRANCH 53 54 ATOM 54 C LIG 1 2.412 2.992 -3.549 0.00 0.00 -0.010 A ATOM 55 C LIG 1 2.857 4.313 -3.388 0.00 0.00 +0.007 A ATOM 56 C LIG 1 2.243 5.359 -4.078 0.00 0.00 +0.000 A ATOM 57 C LIG 1 1.179 5.097 -4.938 0.00 0.00 +0.000 A ATOM 58 C LIG 1 0.726 3.789 -5.106 0.00 0.00 +0.000 A ATOM 59 C LIG 1 1.340 2.741 -4.417 0.00 0.00 +0.007 A ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 23