REMARK Name = BDB001269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.207 1.282 -1.727 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.927 1.361 -0.907 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.921 0.379 -0.963 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -1.823 -0.682 -1.874 0.00 0.00 -0.007 A ATOM 5 C LIG 1 -0.713 -0.738 -2.726 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.292 0.233 -2.651 0.00 0.00 +0.019 A ENDROOT BRANCH 2 7 ATOM 7 O LIG 1 -1.058 2.352 0.034 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.831 3.437 -0.491 0.00 0.00 +0.317 C BRANCH 8 9 ATOM 9 C LIG 1 -1.874 4.515 0.507 0.00 0.00 -0.061 C ATOM 10 C LIG 1 -1.902 5.402 1.318 0.00 0.00 -0.097 C BRANCH 10 11 ATOM 11 C LIG 1 -1.927 6.484 2.309 0.00 0.00 +0.116 C BRANCH 11 12 ATOM 12 C LIG 1 -0.914 7.574 1.976 0.00 0.00 +0.168 C BRANCH 12 13 ATOM 13 O LIG 1 -0.943 8.600 2.965 0.00 0.00 -0.394 OA ATOM 14 H LIG 1 -0.603 8.218 3.792 0.00 0.00 +0.209 HD ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 4 15 ATOM 15 C LIG 1 -2.908 -1.731 -1.944 0.00 0.00 +0.264 C BRANCH 15 16 ATOM 16 O LIG 1 -3.078 -2.297 -0.646 0.00 0.00 -0.487 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.054 -3.242 -0.497 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -4.204 -3.720 0.807 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -5.162 -4.691 1.106 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -5.994 -5.199 0.099 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -5.833 -4.722 -1.210 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -4.872 -3.747 -1.506 0.00 0.00 +0.046 A BRANCH 20 23 ATOM 23 C LIG 1 -7.013 -6.268 0.409 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -7.492 -6.201 1.682 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -8.106 -6.214 -0.402 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -6.504 -7.523 0.266 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 1 27 ATOM 27 S LIG 1 1.517 2.499 -1.645 0.00 0.00 -0.086 S BRANCH 27 35 ATOM 28 C LIG 1 5.057 -0.143 -0.416 0.00 0.00 +0.125 A ATOM 29 C LIG 1 4.147 0.227 0.590 0.00 0.00 -0.001 A ATOM 30 C LIG 1 4.397 -0.221 2.013 0.00 0.00 +0.039 C ATOM 31 C LIG 1 3.192 -0.061 2.933 0.00 0.00 +0.005 C ATOM 32 C LIG 1 2.583 1.318 2.756 0.00 0.00 +0.005 C ATOM 33 C LIG 1 2.064 1.481 1.329 0.00 0.00 +0.036 C ATOM 34 C LIG 1 3.057 1.070 0.260 0.00 0.00 -0.027 A ATOM 35 C LIG 1 2.888 1.485 -1.083 0.00 0.00 +0.016 A ATOM 36 C LIG 1 3.837 1.127 -2.052 0.00 0.00 +0.019 A ATOM 37 C LIG 1 4.922 0.324 -1.719 0.00 0.00 +0.047 A BRANCH 28 38 ATOM 38 O LIG 1 6.141 -0.923 -0.106 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 5.899 -2.290 -0.427 0.00 0.00 +0.349 C BRANCH 39 41 ATOM 40 O LIG 1 7.136 -2.066 -2.531 0.00 0.00 -0.247 OA ATOM 41 C LIG 1 6.498 -2.757 -1.752 0.00 0.00 +0.343 C BRANCH 41 42 ATOM 42 O LIG 1 6.250 -4.068 -2.006 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 5.732 -4.524 -1.315 0.00 0.00 +0.295 HD ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 27 35 ENDBRANCH 1 27 TORSDOF 16