REMARK Name = BDB057145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.038 0.021 -0.196 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.445 -0.169 -0.498 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.076 0.478 -1.570 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.441 0.297 -1.813 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.219 -0.539 -0.999 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.582 -1.192 0.067 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.217 -1.012 0.315 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -5.656 -0.726 -1.255 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -6.203 -2.014 -1.406 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -7.567 -2.192 -1.649 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -8.396 -1.082 -1.742 0.00 0.00 +0.123 A ATOM 12 F LIG 1 -9.704 -1.252 -1.974 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -7.887 0.202 -1.599 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -6.522 0.378 -1.357 0.00 0.00 +0.011 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 S LIG 1 1.040 -0.786 -1.531 0.00 0.00 -0.117 S BRANCH 15 21 ATOM 16 C LIG 1 4.456 -2.048 2.314 0.00 0.00 +0.047 C ATOM 17 C LIG 1 4.211 -1.378 0.989 0.00 0.00 -0.008 A ATOM 18 C LIG 1 5.261 -0.744 0.299 0.00 0.00 +0.124 A ATOM 19 C LIG 1 5.002 -0.141 -0.934 0.00 0.00 +0.047 A ATOM 20 C LIG 1 3.714 -0.165 -1.478 0.00 0.00 +0.018 A ATOM 21 C LIG 1 2.664 -0.780 -0.795 0.00 0.00 +0.009 A ATOM 22 C LIG 1 2.922 -1.398 0.430 0.00 0.00 +0.021 A BRANCH 18 23 ATOM 23 O LIG 1 6.479 -0.778 0.924 0.00 0.00 -0.481 OA BRANCH 23 24 ATOM 24 C LIG 1 7.610 -0.269 0.237 0.00 0.00 +0.349 C BRANCH 24 25 ATOM 25 C LIG 1 8.115 -1.121 -0.915 0.00 0.00 +0.343 C ATOM 26 O LIG 1 8.440 -0.709 -2.018 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 8.222 -2.430 -0.614 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 8.531 -2.850 -1.443 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 15 21 ENDBRANCH 1 15 BRANCH 1 29 ATOM 29 C LIG 1 0.442 1.505 -0.027 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -0.276 2.196 1.107 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -0.038 1.835 2.435 0.00 0.00 +0.129 A ATOM 32 F LIG 1 0.846 0.866 2.713 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -0.703 2.456 3.491 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -1.629 3.464 3.228 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.879 3.841 1.910 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -1.205 3.209 0.866 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -1.464 3.596 -0.391 0.00 0.00 -0.205 F ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 10