REMARK Name = BDB001274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.888 1.287 0.145 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.089 0.857 -0.923 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.407 -0.351 -1.553 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.482 -1.126 -1.107 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.263 -0.710 -0.020 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.949 0.501 0.610 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.608 2.445 0.827 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 1.377 3.533 0.296 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 0.883 5.724 1.741 0.00 0.00 -0.099 C ATOM 10 C LIG 1 1.105 4.738 1.092 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 1.855 7.747 2.766 0.00 0.00 +0.017 C ATOM 12 C LIG 1 0.597 6.928 2.532 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 -1.308 1.806 -1.516 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 -2.659 0.914 -0.738 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -3.596 0.154 -1.472 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -3.497 0.057 -2.982 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -4.332 -1.064 -3.594 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -5.739 -1.034 -3.028 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -5.701 -1.297 -1.527 0.00 0.00 +0.039 C ATOM 20 C LIG 1 -4.667 -0.473 -0.783 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -4.759 -0.378 0.623 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -3.820 0.372 1.329 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -2.788 1.020 0.653 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 -5.800 -1.059 1.200 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.963 -0.949 2.608 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 -7.178 -1.740 3.057 0.00 0.00 +0.343 C ATOM 27 O LIG 1 -7.930 -2.420 2.380 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 -7.386 -1.630 4.388 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 -8.185 -2.179 4.541 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 3.398 -1.570 0.482 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 4.285 -1.836 -0.604 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 5.367 -2.630 -0.346 0.00 0.00 +0.122 A ATOM 33 C LIG 1 6.189 -2.865 -1.452 0.00 0.00 +0.058 A ATOM 34 C LIG 1 7.344 -3.656 -1.343 0.00 0.00 +0.058 A ATOM 35 C LIG 1 7.657 -4.225 -0.100 0.00 0.00 +0.012 A ATOM 36 C LIG 1 6.839 -3.994 1.006 0.00 0.00 +0.004 A ATOM 37 C LIG 1 5.697 -3.199 0.885 0.00 0.00 +0.046 A BRANCH 34 38 ATOM 38 C LIG 1 8.206 -3.923 -2.550 0.00 0.00 +0.418 C ATOM 39 F LIG 1 9.521 -4.097 -2.236 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.176 -2.917 -3.468 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.830 -5.050 -3.215 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14