REMARK Name = BDB048619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.345 -2.799 -1.602 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.805 -4.143 -1.145 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -2.215 -5.315 -1.802 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.723 -6.561 -1.411 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.812 -6.655 -0.361 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.394 -5.502 0.299 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.887 -4.255 -0.089 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -1.675 -2.292 -2.897 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 -0.144 -2.158 -2.890 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 1.597 1.078 -0.595 0.00 0.00 -0.044 A ATOM 11 C LIG 1 0.632 1.343 -1.575 0.00 0.00 +0.004 A ATOM 12 C LIG 1 0.062 0.300 -2.310 0.00 0.00 +0.004 A ATOM 13 C LIG 1 0.435 -1.028 -2.074 0.00 0.00 -0.047 A ATOM 14 C LIG 1 1.410 -1.289 -1.102 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.983 -0.247 -0.366 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 2.205 2.211 0.200 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 3.148 3.073 -0.651 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 2.620 4.507 -0.702 0.00 0.00 +0.334 C ATOM 19 O LIG 1 1.520 4.832 -1.125 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 3.515 5.402 -0.212 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 4.310 4.895 0.086 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 4.467 3.136 -0.057 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 6.621 2.160 0.264 0.00 0.00 +0.034 C ATOM 24 C LIG 1 5.277 2.015 -0.423 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 -2.212 -1.789 -0.570 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.149 -1.528 0.375 0.00 0.00 +0.229 C ATOM 27 S LIG 1 -4.652 -2.225 0.463 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -2.760 -0.593 1.292 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -3.502 -0.250 1.893 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -1.538 0.184 1.193 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 -1.176 0.904 2.492 0.00 0.00 +0.054 C BRANCH 31 32 ATOM 32 C LIG 1 -2.142 2.005 2.857 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -2.166 3.199 2.125 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.061 4.216 2.462 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.937 4.048 3.532 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.921 2.865 4.268 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.026 1.847 3.933 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16