REMARK Name = BDB001267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.850 0.611 -0.402 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.077 0.063 -1.300 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.090 -1.267 -1.704 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.134 -2.043 -1.190 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.027 -1.507 -0.253 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.880 -0.169 0.134 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.725 1.903 0.043 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 1.566 2.776 -0.721 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 1.034 5.293 -0.003 0.00 0.00 -0.065 C ATOM 10 C LIG 1 1.279 4.163 -0.330 0.00 0.00 -0.059 C BRANCH 9 12 ATOM 11 C LIG 1 1.680 7.664 -0.215 0.00 0.00 +0.055 C ATOM 12 C LIG 1 0.714 6.667 0.420 0.00 0.00 +0.121 C ATOM 13 C LIG 1 -0.732 7.014 0.067 0.00 0.00 +0.055 C BRANCH 12 14 ATOM 14 O LIG 1 0.862 6.759 1.836 0.00 0.00 -0.377 OA ATOM 15 H LIG 1 0.367 6.013 2.216 0.00 0.00 +0.211 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 S LIG 1 -1.423 1.035 -1.972 0.00 0.00 -0.086 S BRANCH 16 17 ATOM 17 C LIG 1 -2.845 0.155 -1.321 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -3.291 0.261 0.015 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -2.563 1.147 1.007 0.00 0.00 +0.036 C ATOM 20 C LIG 1 -3.367 1.467 2.264 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -3.946 0.190 2.844 0.00 0.00 +0.005 C ATOM 22 C LIG 1 -4.925 -0.434 1.856 0.00 0.00 +0.039 C ATOM 23 C LIG 1 -4.408 -0.509 0.431 0.00 0.00 -0.001 A ATOM 24 C LIG 1 -5.101 -1.316 -0.498 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -4.662 -1.383 -1.820 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -3.545 -0.654 -2.224 0.00 0.00 +0.019 A BRANCH 24 27 ATOM 27 O LIG 1 -6.187 -1.992 -0.007 0.00 0.00 -0.481 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.988 -2.720 -0.929 0.00 0.00 +0.349 C BRANCH 28 29 ATOM 29 C LIG 1 -8.185 -3.348 -0.241 0.00 0.00 +0.343 C ATOM 30 O LIG 1 -8.707 -4.408 -0.552 0.00 0.00 -0.247 OA BRANCH 29 31 ATOM 31 O LIG 1 -8.715 -2.601 0.749 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 -9.470 -3.130 1.079 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 33 ATOM 33 C LIG 1 3.151 -2.347 0.300 0.00 0.00 +0.264 C BRANCH 33 34 ATOM 34 O LIG 1 4.236 -2.285 -0.622 0.00 0.00 -0.487 OA BRANCH 34 35 ATOM 35 C LIG 1 5.354 -3.010 -0.320 0.00 0.00 +0.121 A ATOM 36 C LIG 1 5.556 -3.773 0.830 0.00 0.00 +0.046 A ATOM 37 C LIG 1 6.757 -4.469 1.011 0.00 0.00 +0.016 A ATOM 38 C LIG 1 7.776 -4.408 0.048 0.00 0.00 +0.055 A ATOM 39 C LIG 1 7.562 -3.646 -1.108 0.00 0.00 +0.016 A ATOM 40 C LIG 1 6.363 -2.951 -1.285 0.00 0.00 +0.046 A BRANCH 38 41 ATOM 41 C LIG 1 9.060 -5.179 0.234 0.00 0.00 +0.417 C ATOM 42 F LIG 1 10.135 -4.575 -0.345 0.00 0.00 -0.166 F ATOM 43 F LIG 1 9.393 -5.354 1.543 0.00 0.00 -0.166 F ATOM 44 F LIG 1 8.996 -6.427 -0.305 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 15