REMARK Name = BDB007911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.393 -0.004 0.845 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -2.003 0.981 0.053 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -3.011 1.797 0.577 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -3.392 1.648 1.912 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.784 0.679 2.711 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.789 -0.143 2.181 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.308 -0.882 0.267 0.00 0.00 +0.155 C BRANCH 7 9 ATOM 8 O LIG 1 1.422 0.476 1.339 0.00 0.00 -0.250 OA ATOM 9 C LIG 1 1.098 -0.396 0.545 0.00 0.00 +0.311 C BRANCH 9 10 ATOM 10 O LIG 1 1.978 -1.115 -0.215 0.00 0.00 -0.464 OA BRANCH 10 11 ATOM 11 C LIG 1 3.354 -0.746 -0.030 0.00 0.00 +0.237 C BRANCH 11 12 ATOM 12 C LIG 1 4.208 -1.609 -0.956 0.00 0.00 +0.076 C BRANCH 12 13 ATOM 13 C LIG 1 5.677 -1.299 -0.833 0.00 0.00 -0.044 A ATOM 14 C LIG 1 6.472 -1.986 0.093 0.00 0.00 +0.004 A ATOM 15 C LIG 1 7.830 -1.685 0.220 0.00 0.00 +0.012 A ATOM 16 C LIG 1 8.420 -0.694 -0.579 0.00 0.00 +0.055 A ATOM 17 C LIG 1 7.617 0.003 -1.494 0.00 0.00 +0.012 A ATOM 18 C LIG 1 6.259 -0.298 -1.621 0.00 0.00 +0.004 A BRANCH 16 19 ATOM 19 C LIG 1 9.882 -0.355 -0.425 0.00 0.00 +0.417 C ATOM 20 F LIG 1 10.642 -1.424 -0.056 0.00 0.00 -0.166 F ATOM 21 F LIG 1 10.096 0.600 0.520 0.00 0.00 -0.166 F ATOM 22 F LIG 1 10.445 0.120 -1.572 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 S LIG 1 -3.792 3.042 -0.431 0.00 0.00 -0.120 S BRANCH 23 24 ATOM 24 C LIG 1 -4.785 1.981 -1.541 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 C LIG 1 -6.039 1.460 -0.875 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -6.160 0.168 -0.325 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -7.351 -0.212 0.322 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -8.420 0.675 0.426 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -8.312 1.952 -0.113 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.135 2.341 -0.754 0.00 0.00 +0.005 A BRANCH 26 31 ATOM 31 C LIG 1 -5.073 -0.839 -0.423 0.00 0.00 +0.337 C ATOM 32 O LIG 1 -4.307 -1.006 -1.352 0.00 0.00 -0.245 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.997 -1.591 0.691 0.00 0.00 -0.477 OA ATOM 34 H LIG 1 -4.202 -2.144 0.548 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 12