REMARK Name = BDB050300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.702 -0.084 1.567 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.170 -0.532 -1.425 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.455 0.495 -2.038 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.214 0.897 -1.518 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.705 0.238 -0.373 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.459 0.667 0.119 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.753 1.716 -0.494 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.268 2.347 -1.619 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -3.405 -0.766 0.208 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -2.494 1.937 -2.131 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.598 -1.134 -0.320 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -6.894 -2.123 -1.569 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -6.485 -1.018 -1.905 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -7.211 -0.155 -2.700 0.00 0.00 -0.311 N ATOM 15 H LIG 1 -6.999 0.838 -2.647 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.591 -0.446 -3.053 0.00 0.00 +0.111 C BRANCH 16 17 ATOM 17 C LIG 1 -9.574 -0.078 -1.939 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 C LIG 1 -9.614 1.403 -1.680 0.00 0.00 +0.080 A ATOM 19 S LIG 1 -10.985 2.093 -0.897 0.00 0.00 -0.081 S ATOM 20 C LIG 1 -10.244 3.635 -0.980 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -9.013 3.527 -1.587 0.00 0.00 +0.119 A ATOM 22 N LIG 1 -8.653 2.255 -1.987 0.00 0.00 -0.252 NA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 0.114 -1.802 0.777 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 1.613 -1.179 0.001 0.00 0.00 +0.045 A ATOM 25 C LIG 1 2.757 -0.852 0.750 0.00 0.00 +0.085 A ATOM 26 C LIG 1 3.882 -0.366 0.040 0.00 0.00 +0.002 A ATOM 27 C LIG 1 5.039 -0.027 0.756 0.00 0.00 +0.024 A ATOM 28 C LIG 1 5.075 -0.179 2.140 0.00 0.00 +0.055 A ATOM 29 C LIG 1 3.933 -0.643 2.761 0.00 0.00 +0.124 A ATOM 30 C LIG 1 3.847 -0.225 -1.357 0.00 0.00 +0.010 A ATOM 31 C LIG 1 2.707 -0.566 -2.076 0.00 0.00 +0.002 A ATOM 32 N LIG 1 2.801 -0.983 2.100 0.00 0.00 -0.253 NA ATOM 33 C LIG 1 1.593 -1.046 -1.399 0.00 0.00 +0.018 A BRANCH 28 34 ATOM 34 C LIG 1 6.298 0.185 2.887 0.00 0.00 +0.246 C ATOM 35 N LIG 1 6.547 -0.517 4.051 0.00 0.00 -0.311 N ATOM 36 H LIG 1 6.014 -1.359 4.232 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 7.039 1.055 2.443 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 7.823 -0.391 4.738 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 C LIG 1 8.786 -1.542 4.438 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 C LIG 1 9.135 -1.656 2.986 0.00 0.00 +0.080 A ATOM 41 S LIG 1 10.394 -0.699 2.309 0.00 0.00 -0.081 S ATOM 42 C LIG 1 10.094 -1.412 0.780 0.00 0.00 +0.066 A ATOM 43 C LIG 1 9.076 -2.334 0.889 0.00 0.00 +0.119 A ATOM 44 N LIG 1 8.536 -2.481 2.151 0.00 0.00 -0.252 NA ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11