REMARK Name = BDB000505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.069 -1.673 -0.788 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.078 -1.670 0.059 0.00 0.00 -0.488 OA BRANCH 2 6 ATOM 3 C LIG 1 4.748 -0.136 -1.302 0.00 0.00 +0.011 A ATOM 4 C LIG 1 4.572 -0.623 0.008 0.00 0.00 +0.060 A ATOM 5 C LIG 1 3.340 -1.129 0.444 0.00 0.00 +0.162 A ATOM 6 C LIG 1 2.248 -1.159 -0.442 0.00 0.00 +0.162 A ATOM 7 C LIG 1 2.412 -0.684 -1.745 0.00 0.00 +0.050 A ATOM 8 C LIG 1 3.647 -0.179 -2.168 0.00 0.00 +0.014 A BRANCH 3 11 ATOM 9 C LIG 1 8.239 0.871 -1.544 0.00 0.00 +0.223 A ATOM 10 N LIG 1 7.150 0.293 -0.927 0.00 0.00 -0.205 NA ATOM 11 C LIG 1 6.077 0.383 -1.692 0.00 0.00 +0.112 A ATOM 12 S LIG 1 6.348 1.184 -3.198 0.00 0.00 -0.072 S ATOM 13 C LIG 1 7.990 1.408 -2.786 0.00 0.00 +0.114 A BRANCH 9 14 ATOM 14 O LIG 1 9.488 0.949 -1.026 0.00 0.00 -0.476 OA BRANCH 14 16 ATOM 15 C LIG 1 9.220 1.298 1.365 0.00 0.00 +0.048 C ATOM 16 C LIG 1 9.610 0.334 0.256 0.00 0.00 +0.227 C ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 3 11 BRANCH 5 17 ATOM 17 O LIG 1 3.105 -1.618 1.706 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 4.169 -1.558 2.645 0.00 0.00 +0.277 C ENDBRANCH 5 17 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -1.248 -2.239 0.001 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 -1.671 -1.322 1.148 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 -2.121 -0.057 0.660 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.445 0.102 0.356 0.00 0.00 +0.121 A ATOM 23 C LIG 1 -4.408 -0.907 0.312 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -5.713 -0.567 -0.022 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -6.883 -1.491 -0.167 0.00 0.00 +0.036 C ATOM 26 C LIG 1 -8.061 -0.507 -0.134 0.00 0.00 +0.013 C ATOM 27 C LIG 1 -7.525 0.827 -0.695 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -6.071 0.753 -0.321 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -5.121 1.759 -0.299 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.808 1.425 0.046 0.00 0.00 +0.046 A BRANCH 27 31 ATOM 31 C LIG 1 -8.298 2.073 -0.265 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 -8.269 2.408 1.213 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -7.959 1.656 2.121 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -8.691 3.675 1.453 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -8.933 4.176 0.652 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13