REMARK Name = BDB050911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.610 -0.581 0.132 0.00 0.00 +0.034 A ATOM 2 C LIG 1 2.853 -1.746 0.281 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.632 -1.925 -0.399 0.00 0.00 +0.000 A ATOM 4 C LIG 1 0.893 -3.232 -0.186 0.00 0.00 +0.077 C ATOM 5 C LIG 1 -0.621 -3.240 -0.049 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.389 -2.336 0.714 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -2.788 -2.469 0.815 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.637 -1.448 1.545 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -4.124 -0.352 0.619 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.406 0.840 0.397 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -3.847 1.804 -0.530 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.142 3.125 -0.783 0.00 0.00 +0.077 C ATOM 13 C LIG 1 -1.627 3.162 -0.835 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.818 2.283 -1.579 0.00 0.00 +0.124 A ATOM 15 C LIG 1 0.586 2.395 -1.574 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.474 1.412 -2.311 0.00 0.00 +0.077 C ATOM 17 C LIG 1 1.928 0.268 -1.426 0.00 0.00 +0.000 A ATOM 18 C LIG 1 1.186 3.416 -0.821 0.00 0.00 +0.037 A ATOM 19 C LIG 1 0.394 4.306 -0.100 0.00 0.00 +0.118 A ATOM 20 C LIG 1 -0.995 4.188 -0.102 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -5.054 1.571 -1.213 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -5.777 0.398 -0.993 0.00 0.00 +0.118 A ATOM 23 C LIG 1 -5.322 -0.558 -0.086 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -3.427 -3.543 0.167 0.00 0.00 +0.037 A ATOM 25 C LIG 1 -2.676 -4.451 -0.575 0.00 0.00 +0.118 A ATOM 26 C LIG 1 -1.292 -4.310 -0.682 0.00 0.00 +0.037 A ATOM 27 C LIG 1 1.195 -0.915 -1.268 0.00 0.00 +0.124 A ATOM 28 C LIG 1 3.132 0.419 -0.710 0.00 0.00 +0.031 A ENDROOT BRANCH 1 31 ATOM 29 O LIG 1 5.703 1.536 0.134 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 5.736 0.534 0.840 0.00 0.00 +0.248 C ATOM 31 N LIG 1 4.811 -0.494 0.866 0.00 0.00 -0.281 N ATOM 32 H LIG 1 5.051 -1.307 1.416 0.00 0.00 +0.155 HD BRANCH 30 33 ATOM 33 C LIG 1 6.904 0.337 1.743 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.759 -0.217 3.021 0.00 0.00 +0.013 A ATOM 35 C LIG 1 7.883 -0.403 3.829 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.145 -0.031 3.368 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.289 0.539 2.105 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.169 0.729 1.295 0.00 0.00 +0.013 A ENDBRANCH 30 33 ENDBRANCH 1 31 BRANCH 19 39 ATOM 39 S LIG 1 1.178 5.577 0.848 0.00 0.00 +0.110 S ATOM 40 O LIG 1 1.457 6.677 -0.047 0.00 0.00 -0.142 OA ATOM 41 O LIG 1 2.204 4.964 1.662 0.00 0.00 -0.142 OA BRANCH 39 42 ATOM 42 O LIG 1 0.062 6.079 1.903 0.00 0.00 -0.250 OA ATOM 43 H LIG 1 0.461 6.011 2.797 0.00 0.00 +0.245 HD ENDBRANCH 39 42 ENDBRANCH 19 39 BRANCH 22 44 ATOM 44 S LIG 1 -7.314 0.131 -1.829 0.00 0.00 +0.110 S ATOM 45 O LIG 1 -7.019 -0.517 -3.086 0.00 0.00 -0.142 OA ATOM 46 O LIG 1 -8.244 -0.437 -0.877 0.00 0.00 -0.142 OA BRANCH 44 47 ATOM 47 O LIG 1 -7.885 1.603 -2.153 0.00 0.00 -0.250 OA ATOM 48 H LIG 1 -8.850 1.590 -1.986 0.00 0.00 +0.245 HD ENDBRANCH 44 47 ENDBRANCH 22 44 BRANCH 25 49 ATOM 49 S LIG 1 -3.460 -5.833 -1.356 0.00 0.00 +0.110 S ATOM 50 O LIG 1 -2.779 -7.033 -0.919 0.00 0.00 -0.142 OA ATOM 51 O LIG 1 -3.639 -5.516 -2.753 0.00 0.00 -0.142 OA BRANCH 49 52 ATOM 52 O LIG 1 -4.928 -5.929 -0.690 0.00 0.00 -0.250 OA ATOM 53 H LIG 1 -5.157 -6.880 -0.625 0.00 0.00 +0.245 HD ENDBRANCH 49 52 ENDBRANCH 25 49 BRANCH 6 54 ATOM 54 O LIG 1 -0.837 -1.278 1.397 0.00 0.00 -0.506 OA ATOM 55 H LIG 1 0.096 -1.187 1.139 0.00 0.00 +0.292 HD ENDBRANCH 6 54 BRANCH 10 56 ATOM 56 O LIG 1 -2.262 1.103 1.098 0.00 0.00 -0.506 OA ATOM 57 H LIG 1 -1.817 0.253 1.296 0.00 0.00 +0.292 HD ENDBRANCH 10 56 BRANCH 14 58 ATOM 58 O LIG 1 -1.339 1.264 -2.332 0.00 0.00 -0.506 OA ATOM 59 H LIG 1 -2.293 1.398 -2.429 0.00 0.00 +0.292 HD ENDBRANCH 14 58 BRANCH 27 60 ATOM 60 O LIG 1 0.033 -1.122 -1.951 0.00 0.00 -0.506 OA ATOM 61 H LIG 1 -0.397 -0.267 -2.149 0.00 0.00 +0.292 HD ENDBRANCH 27 60 TORSDOF 12