REMARK Name = BDB048477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.234 1.496 -1.919 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 0.453 1.111 -1.053 0.00 0.00 +0.308 C ATOM 3 N LIG 1 -0.883 1.355 -1.234 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.033 2.021 -1.983 0.00 0.00 +0.156 HD ATOM 5 N LIG 1 0.801 0.529 0.136 0.00 0.00 -0.269 N ATOM 6 H LIG 1 0.116 0.645 0.869 0.00 0.00 +0.156 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.030 0.769 -0.669 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -3.247 1.433 -0.857 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -4.452 0.923 -0.342 0.00 0.00 -0.011 A ATOM 10 C LIG 1 -4.457 -0.309 0.358 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.696 -0.789 0.851 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -6.878 -0.070 0.696 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -6.845 1.141 0.016 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -3.222 -0.975 0.520 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -5.649 1.635 -0.512 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -2.030 -0.448 0.006 0.00 0.00 +0.024 A BRANCH 13 17 ATOM 17 S LIG 1 -8.336 2.058 -0.225 0.00 0.00 +0.110 S ATOM 18 O LIG 1 -8.251 3.250 0.587 0.00 0.00 -0.142 OA ATOM 19 O LIG 1 -9.457 1.147 -0.146 0.00 0.00 -0.142 OA BRANCH 17 20 ATOM 20 O LIG 1 -8.281 2.508 -1.774 0.00 0.00 -0.250 OA ATOM 21 H LIG 1 -9.117 2.208 -2.193 0.00 0.00 +0.245 HD ENDBRANCH 17 20 ENDBRANCH 13 17 BRANCH 11 22 ATOM 22 O LIG 1 -5.828 -1.984 1.506 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -5.082 -2.560 1.278 0.00 0.00 +0.292 HD ENDBRANCH 11 22 ENDBRANCH 3 7 BRANCH 5 24 ATOM 24 C LIG 1 2.074 0.072 0.528 0.00 0.00 +0.035 A ATOM 25 C LIG 1 3.141 -0.099 -0.354 0.00 0.00 +0.032 A ATOM 26 C LIG 1 4.390 -0.573 0.090 0.00 0.00 -0.011 A ATOM 27 C LIG 1 4.582 -0.904 1.455 0.00 0.00 +0.024 A ATOM 28 C LIG 1 5.855 -1.383 1.851 0.00 0.00 +0.126 A ATOM 29 C LIG 1 6.908 -1.505 0.948 0.00 0.00 +0.075 A ATOM 30 C LIG 1 6.694 -1.175 -0.385 0.00 0.00 +0.121 A ATOM 31 C LIG 1 3.490 -0.721 2.333 0.00 0.00 +0.014 A ATOM 32 C LIG 1 5.450 -0.714 -0.819 0.00 0.00 +0.038 A ATOM 33 C LIG 1 2.256 -0.247 1.874 0.00 0.00 +0.024 A BRANCH 30 34 ATOM 34 S LIG 1 8.022 -1.309 -1.543 0.00 0.00 +0.110 S ATOM 35 O LIG 1 9.267 -1.098 -0.836 0.00 0.00 -0.142 OA ATOM 36 O LIG 1 7.784 -2.484 -2.349 0.00 0.00 -0.142 OA BRANCH 34 37 ATOM 37 O LIG 1 7.867 -0.012 -2.491 0.00 0.00 -0.250 OA ATOM 38 H LIG 1 8.698 0.503 -2.419 0.00 0.00 +0.245 HD ENDBRANCH 34 37 ENDBRANCH 30 34 BRANCH 28 39 ATOM 39 O LIG 1 6.146 -1.764 3.134 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 5.322 -1.969 3.600 0.00 0.00 +0.292 HD ENDBRANCH 28 39 ENDBRANCH 5 24 TORSDOF 8