REMARK Name = BDB013544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.612 0.882 1.868 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.108 1.005 0.671 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.964 2.096 0.422 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.057 3.118 1.391 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.890 4.355 1.183 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.325 3.000 2.584 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.491 1.893 2.824 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.504 -0.326 2.137 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 -2.702 -0.304 1.158 0.00 0.00 +0.013 C BRANCH 9 10 ATOM 10 C LIG 1 -3.796 -1.321 1.493 0.00 0.00 +0.036 C BRANCH 10 15 ATOM 11 C LIG 1 -8.503 -0.523 -1.846 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -7.281 -0.707 -0.996 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -7.184 -0.086 0.254 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -6.059 -0.284 1.058 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.020 -1.120 0.633 0.00 0.00 -0.047 A ATOM 16 C LIG 1 -5.122 -1.748 -0.614 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.246 -1.549 -1.418 0.00 0.00 +0.003 A ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 -0.672 -1.619 2.066 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 -1.224 -2.725 2.919 0.00 0.00 +0.305 C ATOM 20 O LIG 1 -1.562 -3.833 2.536 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.294 -2.408 4.225 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -1.625 -3.229 4.647 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 1.740 2.121 -0.882 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 2.830 1.110 -1.028 0.00 0.00 -0.169 NA ATOM 25 S LIG 1 2.372 -0.368 -1.740 0.00 0.00 +0.065 S ATOM 26 O LIG 1 1.429 -0.058 -2.797 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 2.018 -1.307 -0.697 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 3.846 -0.948 -2.526 0.00 0.00 +0.147 A ATOM 29 C LIG 1 5.011 -1.159 -1.795 0.00 0.00 +0.147 A ATOM 30 C LIG 1 6.135 -1.710 -2.414 0.00 0.00 +0.047 A ATOM 31 C LIG 1 6.108 -2.010 -3.777 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.952 -1.773 -4.519 0.00 0.00 +0.002 A ATOM 33 O LIG 1 5.118 -0.889 -0.462 0.00 0.00 -0.486 OA ATOM 34 C LIG 1 5.132 0.528 -0.224 0.00 0.00 +0.186 C ATOM 35 C LIG 1 6.104 0.759 0.931 0.00 0.00 +0.053 C ATOM 36 C LIG 1 3.818 -1.248 -3.895 0.00 0.00 +0.032 A ATOM 37 C LIG 1 3.729 1.016 0.160 0.00 0.00 +0.154 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9