REMARK Name = BDB001272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.055 1.396 -1.263 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.933 0.318 -1.448 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.391 -0.969 -1.548 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.991 -1.173 -1.457 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.865 -0.092 -1.273 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.329 1.199 -1.194 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.515 2.688 -1.209 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.716 3.108 0.147 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 0.930 5.138 0.700 0.00 0.00 -0.097 C ATOM 10 C LIG 1 0.187 4.226 0.454 0.00 0.00 -0.061 C BRANCH 9 11 ATOM 11 C LIG 1 1.840 6.253 0.993 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 C LIG 1 1.944 7.216 -0.186 0.00 0.00 +0.172 C BRANCH 12 14 ATOM 13 C LIG 1 2.984 9.204 -0.908 0.00 0.00 +0.194 C ATOM 14 O LIG 1 2.849 8.269 0.154 0.00 0.00 -0.382 OA ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 S LIG 1 -2.699 0.574 -1.598 0.00 0.00 -0.086 S BRANCH 15 16 ATOM 16 C LIG 1 -3.352 -0.621 -0.427 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -4.139 -1.726 -0.834 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -4.443 -1.957 -2.302 0.00 0.00 +0.036 C ATOM 19 C LIG 1 -5.536 -2.991 -2.563 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -5.301 -4.230 -1.719 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -5.391 -3.874 -0.239 0.00 0.00 +0.039 C ATOM 22 C LIG 1 -4.585 -2.652 0.140 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -4.307 -2.407 1.496 0.00 0.00 +0.125 A ATOM 24 C LIG 1 -3.534 -1.320 1.890 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -3.064 -0.428 0.932 0.00 0.00 +0.019 A BRANCH 23 26 ATOM 26 O LIG 1 -4.751 -3.280 2.455 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.966 -2.822 3.042 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -5.797 -2.134 4.396 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -4.739 -1.954 4.979 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -6.979 -1.721 4.924 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -7.761 -1.916 4.373 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 32 ATOM 32 C LIG 1 3.359 -0.309 -1.218 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 O LIG 1 3.643 -1.354 -0.288 0.00 0.00 -0.487 OA BRANCH 33 34 ATOM 34 C LIG 1 4.952 -1.717 -0.136 0.00 0.00 +0.121 A ATOM 35 C LIG 1 6.044 -1.158 -0.799 0.00 0.00 +0.046 A ATOM 36 C LIG 1 7.337 -1.631 -0.546 0.00 0.00 +0.016 A ATOM 37 C LIG 1 7.557 -2.672 0.369 0.00 0.00 +0.055 A ATOM 38 C LIG 1 6.455 -3.221 1.039 0.00 0.00 +0.016 A ATOM 39 C LIG 1 5.166 -2.747 0.783 0.00 0.00 +0.046 A BRANCH 37 40 ATOM 40 C LIG 1 8.956 -3.161 0.652 0.00 0.00 +0.417 C ATOM 41 F LIG 1 9.589 -2.406 1.591 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.758 -3.138 -0.449 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.996 -4.443 1.112 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 16