REMARK Name = BDB052059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.956 -0.634 -0.531 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -2.713 -0.730 -1.693 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -1.672 -1.137 -3.006 0.00 0.00 -0.060 S ATOM 4 C LIG 1 -0.330 -1.121 -1.949 0.00 0.00 +0.136 A ATOM 5 N LIG 1 -0.592 -0.840 -0.697 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.418 0.325 3.374 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -2.240 0.896 2.887 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.768 0.576 1.611 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.473 -0.317 0.796 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.642 -0.904 1.296 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.116 -0.580 2.575 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -4.969 0.182 5.169 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -3.770 0.727 4.632 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -4.136 -0.505 -1.955 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.728 0.721 -1.631 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -6.090 0.934 -1.866 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -6.882 -0.069 -2.429 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -6.299 -1.293 -2.754 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -4.936 -1.509 -2.518 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -8.194 0.271 -2.604 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -9.036 -0.703 -3.208 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 S LIG 1 1.297 -1.451 -2.504 0.00 0.00 -0.095 S BRANCH 22 23 ATOM 23 C LIG 1 2.256 -1.215 -0.977 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 C LIG 1 2.453 0.263 -0.640 0.00 0.00 +0.240 C BRANCH 24 25 ATOM 25 O LIG 1 3.311 0.407 0.496 0.00 0.00 -0.490 OA BRANCH 25 26 ATOM 26 C LIG 1 4.666 0.489 0.320 0.00 0.00 +0.139 A ATOM 27 C LIG 1 5.436 0.731 1.470 0.00 0.00 +0.086 A ATOM 28 CL LIG 1 4.694 0.926 3.022 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 6.833 0.825 1.404 0.00 0.00 +0.069 A ATOM 30 C LIG 1 7.481 0.677 0.181 0.00 0.00 +0.123 A ATOM 31 C LIG 1 6.722 0.434 -0.965 0.00 0.00 +0.049 A ATOM 32 C LIG 1 5.327 0.339 -0.900 0.00 0.00 +0.051 A BRANCH 30 33 ATOM 33 O LIG 1 8.831 0.744 -0.030 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 9.652 0.977 1.119 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 11.107 1.011 0.682 0.00 0.00 +0.343 C ATOM 36 O LIG 1 12.047 1.173 1.447 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 11.272 0.845 -0.654 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 10.395 0.729 -1.081 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 13