REMARK Name = BDB057144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.197 2.387 0.981 0.00 0.00 +0.087 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.255 1.299 0.944 0.00 0.00 -0.016 A ATOM 3 C LIG 1 1.488 0.492 -0.163 0.00 0.00 +0.116 A ATOM 4 N LIG 1 2.423 -0.486 -0.217 0.00 0.00 -0.255 NA ATOM 5 C LIG 1 3.197 -0.700 0.877 0.00 0.00 +0.071 A ATOM 6 C LIG 1 3.022 0.050 2.037 0.00 0.00 +0.028 A ATOM 7 C LIG 1 2.049 1.050 2.068 0.00 0.00 +0.008 A BRANCH 5 8 ATOM 8 C LIG 1 4.205 -1.775 0.750 0.00 0.00 +0.000 A ATOM 9 C LIG 1 5.422 -1.750 1.452 0.00 0.00 +0.010 A ATOM 10 C LIG 1 6.365 -2.778 1.319 0.00 0.00 +0.013 A ATOM 11 C LIG 1 6.123 -3.864 0.468 0.00 0.00 +0.055 A ATOM 12 C LIG 1 4.916 -3.904 -0.239 0.00 0.00 +0.013 A ATOM 13 C LIG 1 3.979 -2.873 -0.102 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 C LIG 1 7.133 -4.978 0.345 0.00 0.00 +0.417 C ATOM 15 F LIG 1 8.419 -4.526 0.322 0.00 0.00 -0.166 F ATOM 16 F LIG 1 6.981 -5.726 -0.782 0.00 0.00 -0.166 F ATOM 17 F LIG 1 7.065 -5.852 1.387 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -1.284 1.869 1.972 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 -4.931 0.303 -1.483 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.731 -0.056 -0.650 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -3.221 -1.363 -0.640 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -2.110 -1.677 0.147 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -1.519 -0.696 0.948 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -2.009 0.611 0.942 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.126 0.919 0.158 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -3.836 -2.276 -1.456 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.997 -3.573 -0.864 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -5.046 -4.332 -1.661 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -5.459 -5.444 -1.365 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.481 -3.658 -2.754 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -5.026 -2.789 -2.804 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.163 3.000 -0.398 0.00 0.00 +0.054 C BRANCH 32 33 ATOM 33 C LIG 1 -1.042 4.235 -0.380 0.00 0.00 -0.040 A ATOM 34 C LIG 1 -2.188 4.290 -1.190 0.00 0.00 +0.045 A ATOM 35 C LIG 1 -2.997 5.425 -1.192 0.00 0.00 +0.162 A ATOM 36 F LIG 1 -4.089 5.443 -1.970 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -2.678 6.522 -0.407 0.00 0.00 +0.193 A ATOM 38 F LIG 1 -3.459 7.610 -0.416 0.00 0.00 -0.199 F ATOM 39 C LIG 1 -1.537 6.487 0.379 0.00 0.00 +0.162 A ATOM 40 F LIG 1 -1.204 7.545 1.132 0.00 0.00 -0.202 F ATOM 41 C LIG 1 -0.716 5.359 0.394 0.00 0.00 +0.045 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11