REMARK Name = BDB044504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.694 -1.762 1.487 0.00 0.00 -0.308 N ATOM 2 H LIG 1 2.674 -1.468 1.485 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.256 -2.358 0.325 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.071 -2.374 -0.004 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.350 -2.938 -0.579 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.052 -1.860 -1.285 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.753 -1.694 -2.238 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.005 -1.042 -0.720 0.00 0.00 +0.233 C ATOM 9 O LIG 1 4.263 -1.068 0.483 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.724 -0.119 -1.725 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 5.673 0.730 -0.989 0.00 0.00 -0.178 NA ATOM 12 H LIG 1 6.317 0.311 -0.321 0.00 0.00 +0.149 HD BRANCH 11 13 ATOM 13 S LIG 1 5.641 2.388 -1.098 0.00 0.00 +0.059 S ATOM 14 O LIG 1 6.885 2.857 -0.529 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 5.218 2.767 -2.426 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 4.343 2.841 0.028 0.00 0.00 +0.105 A ATOM 17 C LIG 1 4.660 3.068 1.373 0.00 0.00 +0.028 A ATOM 18 C LIG 1 3.681 3.552 2.237 0.00 0.00 +0.002 A ATOM 19 C LIG 1 2.394 3.812 1.761 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.078 3.574 0.419 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.053 3.095 -0.455 0.00 0.00 +0.028 A ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 5.499 -0.990 -2.739 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 6.181 -0.222 -3.850 0.00 0.00 -0.045 A ATOM 24 C LIG 1 5.432 0.517 -4.776 0.00 0.00 +0.004 A ATOM 25 C LIG 1 6.070 1.234 -5.790 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.461 1.209 -5.902 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.215 0.466 -4.996 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.579 -0.249 -3.980 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 3.245 -3.946 0.161 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 4.269 -4.606 -0.736 0.00 0.00 -0.045 A ATOM 31 C LIG 1 3.877 -5.567 -1.679 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.825 -6.163 -2.511 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.168 -5.804 -2.416 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.566 -4.846 -1.486 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.623 -4.255 -0.645 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 3 5 BRANCH 1 36 ATOM 36 C LIG 1 0.773 -1.016 2.360 0.00 0.00 +0.102 C BRANCH 36 37 ATOM 37 C LIG 1 0.562 0.417 1.769 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 O LIG 1 0.077 0.373 0.414 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 -0.372 -0.493 0.300 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 -0.324 1.391 2.549 0.00 0.00 +0.129 C BRANCH 40 43 ATOM 41 N LIG 1 -2.679 1.906 2.831 0.00 0.00 -0.304 N ATOM 42 H LIG 1 -2.414 2.810 2.444 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -1.741 0.896 2.764 0.00 0.00 +0.216 C ATOM 44 O LIG 1 -2.027 -0.282 2.941 0.00 0.00 -0.276 OA BRANCH 41 45 ATOM 45 C LIG 1 -4.101 1.599 2.716 0.00 0.00 +0.156 C ATOM 46 C LIG 1 -4.894 2.280 3.821 0.00 0.00 +0.038 C BRANCH 45 49 ATOM 47 N LIG 1 -5.656 1.483 0.813 0.00 0.00 -0.308 N ATOM 48 H LIG 1 -6.181 0.847 1.410 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -4.563 2.127 1.347 0.00 0.00 +0.233 C ATOM 50 O LIG 1 -4.030 3.094 0.803 0.00 0.00 -0.274 OA BRANCH 47 51 ATOM 51 C LIG 1 -6.317 1.969 -0.399 0.00 0.00 +0.102 C BRANCH 51 52 ATOM 52 C LIG 1 -7.132 3.270 -0.128 0.00 0.00 +0.145 C BRANCH 52 53 ATOM 53 O LIG 1 -7.929 3.625 -1.260 0.00 0.00 -0.389 OA ATOM 54 H LIG 1 -7.330 3.994 -1.932 0.00 0.00 +0.210 HD ENDBRANCH 52 53 BRANCH 52 55 ATOM 55 C LIG 1 -8.011 3.286 1.124 0.00 0.00 +0.153 C BRANCH 55 56 ATOM 56 C LIG 1 -8.771 2.008 1.359 0.00 0.00 +0.309 C ATOM 57 O LIG 1 -8.312 1.057 1.986 0.00 0.00 -0.251 OA BRANCH 56 59 ATOM 58 C LIG 1 -10.780 0.869 0.959 0.00 0.00 +0.280 C ATOM 59 O LIG 1 -10.000 2.055 0.785 0.00 0.00 -0.468 OA ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 51 52 BRANCH 51 60 ATOM 60 C LIG 1 -7.129 0.835 -1.072 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 -6.605 0.363 -2.452 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -5.199 -0.230 -2.381 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -6.675 1.471 -3.507 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 51 60 ENDBRANCH 47 51 ENDBRANCH 45 49 ENDBRANCH 41 45 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 64 ATOM 64 C LIG 1 1.321 -0.979 3.800 0.00 0.00 +0.028 C BRANCH 64 65 ATOM 65 C LIG 1 1.281 -2.301 4.602 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -0.141 -2.837 4.777 0.00 0.00 +0.007 C ATOM 67 C LIG 1 2.197 -3.387 4.042 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 36 64 ENDBRANCH 1 36 TORSDOF 27