REMARK Name = BDB060054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.627 -1.736 -1.016 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.056 -0.745 -1.759 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -0.181 -0.901 -3.158 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.349 -2.006 -3.818 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.007 -2.986 -3.093 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.141 -2.854 -1.711 0.00 0.00 +0.005 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.702 0.495 -1.168 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 -2.184 0.431 -1.244 0.00 0.00 -0.158 NA BRANCH 8 9 ATOM 9 S LIG 1 -2.981 1.813 -1.807 0.00 0.00 +0.062 S ATOM 10 O LIG 1 -4.391 1.502 -1.906 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 -2.260 2.296 -2.967 0.00 0.00 -0.153 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.791 3.035 -0.529 0.00 0.00 +0.106 A ATOM 13 C LIG 1 -3.861 3.325 0.320 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -3.717 4.311 1.296 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -2.524 5.030 1.415 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -1.472 4.764 0.535 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -1.608 3.776 -0.445 0.00 0.00 +0.032 A BRANCH 15 18 ATOM 18 O LIG 1 -2.522 5.963 2.414 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 -1.352 6.761 2.549 0.00 0.00 +0.277 C ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 20 ATOM 20 C LIG 1 -2.814 -0.455 -0.205 0.00 0.00 +0.196 C BRANCH 20 21 ATOM 21 C LIG 1 -2.986 0.240 1.135 0.00 0.00 +0.324 C ATOM 22 O LIG 1 -2.069 0.718 1.790 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.250 0.346 1.580 0.00 0.00 -0.479 OA ATOM 24 H LIG 1 -4.162 0.786 2.455 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -4.082 -1.141 -0.742 0.00 0.00 +0.109 C BRANCH 25 26 ATOM 26 C LIG 1 -4.406 -2.393 -0.004 0.00 0.00 +0.151 A ATOM 27 N LIG 1 -5.558 -3.101 -0.201 0.00 0.00 -0.243 N ATOM 28 H LIG 1 -6.334 -2.928 -0.828 0.00 0.00 +0.192 HD ATOM 29 N LIG 1 -5.576 -4.172 0.603 0.00 0.00 -0.047 NA ATOM 30 N LIG 1 -4.438 -4.118 1.281 0.00 0.00 -0.023 NA ATOM 31 N LIG 1 -3.701 -3.016 0.918 0.00 0.00 -0.114 NA ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 8 20 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 32 ATOM 32 C LIG 1 0.829 -1.692 0.492 0.00 0.00 +0.145 C BRANCH 32 33 ATOM 33 N LIG 1 2.269 -1.865 0.863 0.00 0.00 -0.158 NA BRANCH 33 34 ATOM 34 S LIG 1 3.039 -0.486 1.515 0.00 0.00 +0.062 S ATOM 35 O LIG 1 4.452 -0.775 1.628 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 2.275 -0.064 2.668 0.00 0.00 -0.153 OA BRANCH 34 40 ATOM 37 C LIG 1 2.530 2.649 -1.761 0.00 0.00 +0.120 A ATOM 38 C LIG 1 3.084 1.403 -2.064 0.00 0.00 +0.047 A ATOM 39 C LIG 1 3.264 0.451 -1.056 0.00 0.00 +0.032 A ATOM 40 C LIG 1 2.869 0.746 0.251 0.00 0.00 +0.106 A ATOM 41 C LIG 1 2.333 1.994 0.570 0.00 0.00 +0.032 A ATOM 42 C LIG 1 2.178 2.945 -0.439 0.00 0.00 +0.047 A BRANCH 37 44 ATOM 43 C LIG 1 2.448 3.343 -4.031 0.00 0.00 +0.277 C ATOM 44 O LIG 1 2.281 3.655 -2.652 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 34 40 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 2.517 -3.154 1.623 0.00 0.00 +0.196 C BRANCH 45 46 ATOM 46 C LIG 1 2.295 -3.025 3.127 0.00 0.00 +0.324 C ATOM 47 O LIG 1 3.106 -3.284 4.003 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 1.050 -2.607 3.435 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 1.056 -2.447 4.404 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 BRANCH 45 50 ATOM 50 C LIG 1 3.929 -3.693 1.325 0.00 0.00 +0.109 C BRANCH 50 51 ATOM 51 C LIG 1 4.048 -5.138 1.649 0.00 0.00 +0.151 A ATOM 52 N LIG 1 4.407 -5.612 2.883 0.00 0.00 -0.243 N ATOM 53 H LIG 1 4.618 -5.106 3.738 0.00 0.00 +0.192 HD ATOM 54 N LIG 1 4.403 -6.950 2.869 0.00 0.00 -0.047 NA ATOM 55 N LIG 1 4.058 -7.286 1.633 0.00 0.00 -0.023 NA ATOM 56 N LIG 1 3.820 -6.170 0.864 0.00 0.00 -0.114 NA ENDBRANCH 50 51 ENDBRANCH 45 50 ENDBRANCH 33 45 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 20