REMARK Name = BDB000509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.413 -1.500 1.914 0.00 0.00 -0.488 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 4.275 -0.215 0.864 0.00 0.00 +0.011 A ATOM 3 C LIG 1 3.885 -0.401 2.202 0.00 0.00 +0.060 A ATOM 4 C LIG 1 2.588 -0.829 2.530 0.00 0.00 +0.162 A ATOM 5 C LIG 1 1.655 -1.083 1.508 0.00 0.00 +0.162 A ATOM 6 C LIG 1 2.034 -0.908 0.176 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.327 -0.479 -0.137 0.00 0.00 +0.014 A BRANCH 2 12 ATOM 8 C LIG 1 7.343 0.712 -0.866 0.00 0.00 +0.226 A ATOM 9 C LIG 1 7.907 1.082 0.337 0.00 0.00 +0.050 A ATOM 10 C LIG 1 9.256 1.631 0.630 0.00 0.00 +0.057 C ATOM 11 S LIG 1 6.779 0.824 1.598 0.00 0.00 -0.069 S ATOM 12 C LIG 1 5.625 0.233 0.460 0.00 0.00 +0.113 A ATOM 13 N LIG 1 6.051 0.236 -0.789 0.00 0.00 -0.205 NA BRANCH 8 14 ATOM 14 O LIG 1 8.056 0.832 -2.011 0.00 0.00 -0.476 OA BRANCH 14 16 ATOM 15 C LIG 1 8.204 0.574 -4.375 0.00 0.00 +0.048 C ATOM 16 C LIG 1 7.320 0.401 -3.154 0.00 0.00 +0.227 C ENDBRANCH 14 16 ENDBRANCH 8 14 ENDBRANCH 2 12 BRANCH 4 17 ATOM 17 O LIG 1 2.141 -1.032 3.813 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 3.021 -0.718 4.882 0.00 0.00 +0.277 C ENDBRANCH 4 17 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 C LIG 1 -0.581 -1.714 0.915 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 -1.881 -2.121 1.607 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 -2.466 -0.991 2.454 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 -2.792 0.149 1.657 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.004 0.198 1.025 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -4.215 1.368 0.288 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -5.409 1.527 -0.397 0.00 0.00 -0.040 A ATOM 26 C LIG 1 -5.825 2.675 -1.260 0.00 0.00 +0.036 C ATOM 27 C LIG 1 -7.340 2.441 -1.345 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -7.571 0.916 -1.226 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.388 0.531 -0.377 0.00 0.00 -0.040 A ATOM 30 C LIG 1 -6.195 -0.633 0.347 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.995 -0.796 1.052 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 C LIG 1 -7.562 0.233 -2.593 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -8.000 -1.201 -2.508 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -7.337 -2.181 -2.805 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -9.274 -1.339 -2.093 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -9.426 -2.308 -2.118 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13