REMARK Name = BDB048613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.135 -0.863 -1.811 0.00 0.00 +0.054 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.414 -0.676 -0.470 0.00 0.00 +0.039 C BRANCH 2 3 ATOM 3 C LIG 1 -0.993 -0.166 -0.668 0.00 0.00 -0.047 A ATOM 4 C LIG 1 -2.061 -1.063 -0.787 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -3.361 -0.593 -0.990 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.613 0.781 -1.082 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -2.542 1.677 -0.972 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -1.243 1.207 -0.768 0.00 0.00 +0.004 A BRANCH 6 9 ATOM 9 C LIG 1 -5.019 1.290 -1.288 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 -5.908 1.211 -0.039 0.00 0.00 +0.230 C BRANCH 10 11 ATOM 11 C LIG 1 -5.420 2.242 0.982 0.00 0.00 +0.334 C ATOM 12 O LIG 1 -5.691 3.432 1.018 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -4.621 1.705 1.929 0.00 0.00 -0.479 OA ATOM 14 H LIG 1 -4.364 2.469 2.486 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 O LIG 1 -7.253 1.452 -0.476 0.00 0.00 -0.365 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.219 1.192 0.540 0.00 0.00 +0.157 C ATOM 17 C LIG 1 -9.597 1.445 -0.040 0.00 0.00 +0.034 C ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 2.589 -1.346 -1.671 0.00 0.00 +0.206 C BRANCH 18 19 ATOM 19 C LIG 1 2.661 -2.776 -1.149 0.00 0.00 -0.007 A ATOM 20 C LIG 1 2.961 -3.071 0.190 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.004 -4.393 0.637 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.747 -5.439 -0.246 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.446 -5.164 -1.577 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.403 -3.843 -2.026 0.00 0.00 +0.007 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 O LIG 1 3.324 -0.462 -0.783 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 3.960 0.668 -1.168 0.00 0.00 +0.229 C ATOM 27 S LIG 1 4.058 1.238 -2.722 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 4.540 1.349 -0.137 0.00 0.00 -0.309 N ATOM 29 H LIG 1 4.928 2.252 -0.385 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.386 1.012 1.265 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 5.361 1.778 2.156 0.00 0.00 +0.018 C BRANCH 31 33 ATOM 32 C LIG 1 7.762 2.104 2.851 0.00 0.00 +0.004 C ATOM 33 C LIG 1 6.814 1.360 1.922 0.00 0.00 -0.002 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 1 18 TORSDOF 16