REMARK Name = BDB050308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.268 1.025 1.048 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.326 -0.336 -0.220 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -4.669 -1.546 0.001 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -3.331 -1.575 0.358 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -2.654 -0.341 0.483 0.00 0.00 +0.103 A ATOM 6 C LIG 1 -1.302 -0.430 0.845 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.698 -1.670 1.077 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.462 -2.804 0.922 0.00 0.00 +0.112 A ATOM 9 N LIG 1 -3.281 0.843 0.258 0.00 0.00 -0.252 NA ATOM 10 N LIG 1 -2.759 -2.776 0.563 0.00 0.00 -0.253 NA ATOM 11 C LIG 1 -4.588 0.826 -0.093 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -7.166 0.771 -1.162 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -6.752 -0.238 -0.604 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -7.563 -1.301 -0.269 0.00 0.00 -0.311 N ATOM 15 H LIG 1 -7.232 -2.005 0.380 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.999 -1.255 -0.497 0.00 0.00 +0.111 C BRANCH 16 17 ATOM 17 C LIG 1 -9.747 -0.366 0.499 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 C LIG 1 -9.634 -0.896 1.897 0.00 0.00 +0.080 A ATOM 19 S LIG 1 -8.836 0.021 3.116 0.00 0.00 -0.081 S ATOM 20 C LIG 1 -9.155 -1.227 4.246 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -9.836 -2.251 3.626 0.00 0.00 +0.119 A ATOM 22 N LIG 1 -10.102 -2.065 2.284 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 0.052 1.602 -0.903 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 1.283 0.413 -1.451 0.00 0.00 +0.048 A ATOM 25 C LIG 1 2.623 0.483 -1.043 0.00 0.00 +0.103 A ATOM 26 C LIG 1 3.466 -0.527 -1.556 0.00 0.00 +0.091 A ATOM 27 C LIG 1 4.801 -0.507 -1.184 0.00 0.00 +0.044 A ATOM 28 C LIG 1 5.293 0.484 -0.337 0.00 0.00 +0.057 A ATOM 29 C LIG 1 4.399 1.426 0.136 0.00 0.00 +0.124 A ATOM 30 N LIG 1 3.057 -1.508 -2.383 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 1.763 -1.521 -2.754 0.00 0.00 +0.112 A ATOM 32 N LIG 1 3.090 1.446 -0.206 0.00 0.00 -0.252 NA ATOM 33 C LIG 1 0.846 -0.591 -2.321 0.00 0.00 +0.037 A BRANCH 28 34 ATOM 34 C LIG 1 6.705 0.562 0.096 0.00 0.00 +0.246 C ATOM 35 N LIG 1 7.646 0.023 -0.757 0.00 0.00 -0.311 N ATOM 36 H LIG 1 7.369 -0.314 -1.669 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 6.978 1.111 1.155 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 9.074 0.116 -0.483 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 C LIG 1 9.778 1.184 -1.322 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 C LIG 1 9.554 2.570 -0.803 0.00 0.00 +0.080 A ATOM 41 S LIG 1 8.280 3.547 -1.424 0.00 0.00 -0.081 S ATOM 42 C LIG 1 8.741 4.804 -0.355 0.00 0.00 +0.066 A ATOM 43 C LIG 1 9.839 4.410 0.377 0.00 0.00 +0.119 A ATOM 44 N LIG 1 10.315 3.143 0.107 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