REMARK Name = BDB001266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.066 1.468 0.347 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.528 1.547 1.640 0.00 0.00 +0.054 A ATOM 3 C LIG 1 1.385 1.393 2.739 0.00 0.00 +0.019 A ATOM 4 C LIG 1 2.743 1.117 2.554 0.00 0.00 +0.008 A ATOM 5 C LIG 1 3.269 0.971 1.264 0.00 0.00 -0.007 A ATOM 6 C LIG 1 2.419 1.155 0.164 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.246 1.617 -0.744 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 0.591 2.742 -1.567 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 -0.414 5.006 -0.569 0.00 0.00 -0.099 C ATOM 10 C LIG 1 0.040 3.992 -1.025 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 0.050 7.344 0.065 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -0.982 6.230 0.011 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 -1.201 1.868 1.979 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 -1.993 0.445 1.219 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -2.995 0.575 0.231 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -3.435 1.948 -0.239 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -4.234 1.941 -1.538 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -5.324 0.888 -1.472 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -4.701 -0.496 -1.341 0.00 0.00 +0.039 C ATOM 20 C LIG 1 -3.622 -0.593 -0.279 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -3.207 -1.869 0.162 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -2.216 -1.978 1.136 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -1.624 -0.831 1.665 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 -3.837 -2.938 -0.423 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.411 -4.246 -0.035 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 -4.211 -5.267 -0.829 0.00 0.00 +0.343 C ATOM 27 O LIG 1 -4.084 -6.477 -0.709 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.090 -4.705 -1.695 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 -5.028 -3.726 -1.628 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 4.741 0.674 1.079 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 5.024 -0.070 -0.109 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 4.919 -1.432 -0.069 0.00 0.00 +0.121 A ATOM 33 C LIG 1 5.402 -2.084 -1.206 0.00 0.00 +0.046 A ATOM 34 C LIG 1 5.351 -3.476 -1.309 0.00 0.00 +0.016 A ATOM 35 C LIG 1 4.800 -4.243 -0.274 0.00 0.00 +0.055 A ATOM 36 C LIG 1 4.318 -3.584 0.867 0.00 0.00 +0.016 A ATOM 37 C LIG 1 4.372 -2.188 0.966 0.00 0.00 +0.046 A BRANCH 35 38 ATOM 38 C LIG 1 4.757 -5.748 -0.365 0.00 0.00 +0.417 C ATOM 39 F LIG 1 5.837 -6.333 0.222 0.00 0.00 -0.166 F ATOM 40 F LIG 1 3.663 -6.286 0.244 0.00 0.00 -0.166 F ATOM 41 F LIG 1 4.731 -6.209 -1.647 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14