REMARK Name = BDB060053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 -3.267 -0.532 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.623 -3.003 -0.553 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -1.510 -4.081 -0.392 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.041 -5.387 -0.240 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.325 -5.644 -0.248 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.226 -4.593 -0.395 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.813 -2.169 -0.665 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 2.781 -2.036 0.444 0.00 0.00 -0.159 NA BRANCH 8 9 ATOM 9 S LIG 1 4.132 -1.048 0.141 0.00 0.00 +0.062 S ATOM 10 O LIG 1 5.010 -1.083 1.290 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 4.623 -1.365 -1.183 0.00 0.00 -0.153 OA BRANCH 9 15 ATOM 12 C LIG 1 2.342 3.168 -0.124 0.00 0.00 +0.120 A ATOM 13 C LIG 1 2.229 2.286 -1.201 0.00 0.00 +0.047 A ATOM 14 C LIG 1 2.803 1.013 -1.130 0.00 0.00 +0.032 A ATOM 15 C LIG 1 3.459 0.605 0.036 0.00 0.00 +0.106 A ATOM 16 C LIG 1 3.637 1.505 1.089 0.00 0.00 +0.032 A ATOM 17 C LIG 1 3.067 2.778 1.008 0.00 0.00 +0.047 A BRANCH 12 19 ATOM 18 C LIG 1 0.961 4.817 -1.132 0.00 0.00 +0.277 C ATOM 19 O LIG 1 1.808 4.424 -0.058 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 9 15 ENDBRANCH 8 9 BRANCH 8 20 ATOM 20 C LIG 1 2.265 -2.197 1.840 0.00 0.00 +0.185 C ATOM 21 C LIG 1 1.633 -0.923 2.382 0.00 0.00 +0.038 C BRANCH 20 22 ATOM 22 C LIG 1 3.316 -2.744 2.802 0.00 0.00 +0.324 C ATOM 23 O LIG 1 3.493 -2.394 3.960 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 4.046 -3.754 2.279 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 4.723 -3.934 2.963 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 8 20 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 -1.139 -1.586 -0.758 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -2.612 -1.435 -0.835 0.00 0.00 -0.159 NA BRANCH 27 28 ATOM 28 S LIG 1 -3.388 -0.853 0.561 0.00 0.00 +0.062 S ATOM 29 O LIG 1 -2.776 -1.488 1.710 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -4.816 -0.943 0.339 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.976 0.878 0.638 0.00 0.00 +0.106 A ATOM 32 C LIG 1 -3.818 1.820 0.043 0.00 0.00 +0.032 A ATOM 33 C LIG 1 -3.507 3.179 0.144 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -2.385 3.604 0.864 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -1.562 2.658 1.478 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -1.864 1.296 1.378 0.00 0.00 +0.032 A BRANCH 34 37 ATOM 37 O LIG 1 -2.195 4.959 0.886 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -1.317 5.455 1.892 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.167 -0.997 -2.154 0.00 0.00 +0.185 C ATOM 40 C LIG 1 -2.927 -2.076 -3.207 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 C LIG 1 -2.640 0.339 -2.658 0.00 0.00 +0.324 C ATOM 42 O LIG 1 -1.604 0.895 -2.326 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 -3.448 0.910 -3.575 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 -3.007 1.755 -3.805 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 16