REMARK Name = BDB057148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -0.526 -0.211 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.652 -0.802 -0.032 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.270 -0.519 1.195 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.638 -0.748 1.379 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.432 -1.266 0.346 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.810 -1.553 -0.878 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.442 -1.327 -1.065 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -5.873 -1.500 0.539 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -6.819 -0.952 -0.343 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -8.187 -1.173 -0.160 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -8.632 -1.947 0.909 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -7.710 -2.501 1.794 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.343 -2.278 1.610 0.00 0.00 +0.008 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 S LIG 1 0.730 -2.121 -0.522 0.00 0.00 -0.117 S BRANCH 14 20 ATOM 15 C LIG 1 5.667 -1.345 -2.158 0.00 0.00 +0.047 C ATOM 16 C LIG 1 4.681 -1.289 -1.024 0.00 0.00 -0.008 A ATOM 17 C LIG 1 5.077 -0.843 0.250 0.00 0.00 +0.124 A ATOM 18 C LIG 1 4.142 -0.813 1.288 0.00 0.00 +0.047 A ATOM 19 C LIG 1 2.819 -1.207 1.062 0.00 0.00 +0.018 A ATOM 20 C LIG 1 2.412 -1.626 -0.205 0.00 0.00 +0.009 A ATOM 21 C LIG 1 3.350 -1.681 -1.238 0.00 0.00 +0.021 A BRANCH 17 22 ATOM 22 O LIG 1 6.391 -0.478 0.368 0.00 0.00 -0.481 OA BRANCH 22 23 ATOM 23 C LIG 1 6.797 0.125 1.589 0.00 0.00 +0.349 C BRANCH 23 24 ATOM 24 C LIG 1 8.246 0.569 1.528 0.00 0.00 +0.343 C ATOM 25 O LIG 1 9.021 0.595 2.474 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 8.642 1.022 0.322 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 9.580 1.270 0.449 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 20 ENDBRANCH 1 14 BRANCH 1 28 ATOM 28 C LIG 1 0.149 0.501 -1.328 0.00 0.00 +0.057 C BRANCH 28 29 ATOM 29 C LIG 1 -0.422 1.889 -1.084 0.00 0.00 +0.001 A ATOM 30 C LIG 1 0.196 2.854 -0.252 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -0.441 4.100 -0.064 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -1.651 4.400 -0.691 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -2.244 3.462 -1.524 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -1.631 2.228 -1.716 0.00 0.00 +0.127 A ATOM 35 F LIG 1 -2.219 1.356 -2.546 0.00 0.00 -0.205 F BRANCH 30 36 ATOM 36 C LIG 1 1.517 2.612 0.449 0.00 0.00 +0.418 C ATOM 37 F LIG 1 1.422 1.668 1.425 0.00 0.00 -0.166 F ATOM 38 F LIG 1 2.501 2.195 -0.392 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.015 3.721 1.067 0.00 0.00 -0.166 F ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 11