REMARK Name = BDB048616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.177 -0.406 -0.904 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.901 -1.530 -1.627 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -3.155 -2.760 -0.998 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.814 -3.784 -1.679 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -4.222 -3.595 -2.998 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.967 -2.385 -3.639 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -3.308 -1.359 -2.960 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.662 -0.675 -0.911 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 0.148 0.607 -0.701 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 4.369 -0.247 -0.309 0.00 0.00 -0.044 A ATOM 11 C LIG 1 3.553 -0.153 0.826 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.192 0.128 0.697 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.623 0.320 -0.569 0.00 0.00 -0.047 A ATOM 14 C LIG 1 2.434 0.207 -1.704 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.796 -0.075 -1.575 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 5.851 -0.496 -0.165 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 6.624 0.718 0.378 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 6.813 1.754 -0.751 0.00 0.00 +0.334 C ATOM 19 O LIG 1 7.857 1.942 -1.361 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 5.707 2.497 -1.009 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 4.912 2.242 -0.498 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 7.847 0.204 0.918 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 9.812 0.493 2.237 0.00 0.00 +0.034 C ATOM 24 C LIG 1 8.585 1.172 1.662 0.00 0.00 +0.157 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 O LIG 1 -2.645 -0.368 0.467 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.970 0.812 1.034 0.00 0.00 +0.229 C ATOM 27 S LIG 1 -2.266 1.184 2.490 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -3.884 1.631 0.439 0.00 0.00 -0.305 N ATOM 29 H LIG 1 -4.081 2.448 1.006 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.018 1.168 -0.340 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 -6.206 0.901 0.547 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -7.143 1.909 0.814 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -8.229 1.660 1.654 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.385 0.405 2.241 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.452 -0.601 1.992 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.366 -0.354 1.153 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 15