REMARK Name = BDB061558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 0.238 0.307 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -1.495 0.162 0.095 0.00 0.00 +0.110 A ATOM 3 C LIG 1 -2.285 0.406 1.206 0.00 0.00 +0.126 A ATOM 4 N LIG 1 -1.776 0.752 2.409 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -0.446 0.813 2.513 0.00 0.00 +0.190 A ATOM 6 N LIG 1 0.402 0.531 1.517 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 2.889 -1.159 -1.502 0.00 0.00 +0.166 A ATOM 8 C LIG 1 2.880 -0.380 -2.670 0.00 0.00 +0.204 A ATOM 9 C LIG 1 1.913 0.619 -2.873 0.00 0.00 +0.166 A ATOM 10 C LIG 1 0.932 0.818 -1.898 0.00 0.00 +0.059 A ATOM 11 C LIG 1 0.894 0.026 -0.735 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.889 -0.954 -0.550 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 4.058 -2.727 -0.138 0.00 0.00 +0.277 C ATOM 14 O LIG 1 3.891 -2.089 -1.397 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 3.884 -0.547 -3.599 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 3.480 -1.502 -4.579 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 2.023 1.345 -4.030 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 0.953 2.220 -4.362 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -2.046 -0.154 -1.183 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -2.474 -0.373 -2.240 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 -4.071 0.334 1.171 0.00 0.00 -0.042 S BRANCH 21 22 ATOM 22 C LIG 1 -4.250 -1.407 1.280 0.00 0.00 +0.141 A ATOM 23 S LIG 1 -5.716 -2.141 1.771 0.00 0.00 -0.066 S ATOM 24 C LIG 1 -5.010 -3.689 1.547 0.00 0.00 +0.010 A ATOM 25 C LIG 1 -5.795 -4.925 1.807 0.00 0.00 +0.053 C ATOM 26 C LIG 1 -3.706 -3.548 1.101 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -2.749 -4.637 0.771 0.00 0.00 +0.066 C ATOM 28 N LIG 1 -3.280 -2.236 0.958 0.00 0.00 -0.237 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 29 ATOM 29 S LIG 1 0.218 1.295 4.079 0.00 0.00 -0.081 S BRANCH 29 30 ATOM 30 C LIG 1 1.590 2.354 3.521 0.00 0.00 +0.112 C BRANCH 30 31 ATOM 31 C LIG 1 1.161 3.545 2.696 0.00 0.00 -0.037 A ATOM 32 C LIG 1 1.560 3.657 1.355 0.00 0.00 +0.004 A ATOM 33 C LIG 1 1.163 4.750 0.584 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.368 5.747 1.146 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.028 5.653 2.479 0.00 0.00 +0.000 A ATOM 36 C LIG 1 0.368 4.560 3.252 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 10