REMARK Name = BDB054710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.093 -0.025 -0.274 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.330 -0.201 -0.767 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.009 0.238 -1.896 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.500 1.040 -3.043 0.00 0.00 +0.066 C ATOM 5 N LIG 1 3.343 -0.142 -1.957 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 3.695 -0.856 -0.908 0.00 0.00 +0.109 A ATOM 7 S LIG 1 2.422 -1.112 0.215 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 5.054 -1.402 -0.707 0.00 0.00 +0.007 A ATOM 9 C LIG 1 6.003 -1.244 -1.732 0.00 0.00 +0.011 A ATOM 10 C LIG 1 7.307 -1.737 -1.605 0.00 0.00 +0.013 A ATOM 11 C LIG 1 7.701 -2.407 -0.441 0.00 0.00 +0.055 A ATOM 12 C LIG 1 6.766 -2.564 0.592 0.00 0.00 +0.013 A ATOM 13 C LIG 1 5.461 -2.069 0.459 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 9.105 -2.936 -0.279 0.00 0.00 +0.417 C ATOM 15 F LIG 1 9.819 -2.236 0.646 0.00 0.00 -0.166 F ATOM 16 F LIG 1 9.130 -4.234 0.134 0.00 0.00 -0.166 F ATOM 17 F LIG 1 9.839 -2.896 -1.426 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.249 1.233 0.613 0.00 0.00 +0.020 C BRANCH 18 19 ATOM 19 C LIG 1 -0.084 2.586 -0.089 0.00 0.00 +0.001 C BRANCH 19 21 ATOM 20 C LIG 1 0.563 3.925 1.988 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -0.402 3.776 0.822 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 22 ATOM 22 S LIG 1 -1.322 -0.138 -1.641 0.00 0.00 -0.117 S BRANCH 22 23 ATOM 23 C LIG 1 -2.834 -0.301 -0.713 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.099 -1.442 0.047 0.00 0.00 +0.021 A ATOM 25 C LIG 1 -4.295 -1.559 0.774 0.00 0.00 -0.008 A ATOM 26 C LIG 1 -4.557 -2.803 1.579 0.00 0.00 +0.047 C ATOM 27 C LIG 1 -5.244 -0.521 0.727 0.00 0.00 +0.124 A ATOM 28 C LIG 1 -4.984 0.608 -0.054 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -3.787 0.715 -0.771 0.00 0.00 +0.018 A BRANCH 27 30 ATOM 30 O LIG 1 -6.378 -0.728 1.464 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.327 0.322 1.575 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 -8.293 0.440 0.406 0.00 0.00 +0.343 C ATOM 33 O LIG 1 -8.365 -0.265 -0.586 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 -9.147 1.477 0.558 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -9.714 1.428 -0.242 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12