REMARK Name = BDB001255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.572 -2.313 -1.214 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.511 -1.424 -1.307 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.307 -0.097 -0.906 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.934 0.323 -0.413 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.010 -0.569 -0.327 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.821 -1.891 -0.743 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.477 -3.613 -1.645 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 0.079 -4.486 -0.581 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 1.839 -6.484 -0.371 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.048 -5.585 -0.465 0.00 0.00 -0.065 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 S LIG 1 -2.088 -1.965 -1.965 0.00 0.00 -0.086 S BRANCH 11 12 ATOM 12 C LIG 1 -3.277 -1.072 -0.963 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -3.504 -1.315 0.410 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -2.764 -2.415 1.132 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -4.411 -0.478 1.119 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -4.627 -0.668 2.604 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -5.148 0.510 0.429 0.00 0.00 +0.125 A ATOM 18 C LIG 1 -4.947 0.697 -0.937 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -4.015 -0.082 -1.622 0.00 0.00 +0.019 A BRANCH 17 20 ATOM 20 O LIG 1 -6.036 1.233 1.182 0.00 0.00 -0.481 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.837 2.205 0.523 0.00 0.00 +0.349 C BRANCH 21 22 ATOM 22 C LIG 1 -7.750 2.887 1.525 0.00 0.00 +0.343 C ATOM 23 O LIG 1 -7.827 2.699 2.727 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -8.545 3.810 0.936 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -9.073 4.167 1.683 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 5 26 ATOM 26 C LIG 1 3.345 -0.107 0.208 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 O LIG 1 3.836 0.934 -0.634 0.00 0.00 -0.487 OA BRANCH 27 28 ATOM 28 C LIG 1 5.035 1.497 -0.294 0.00 0.00 +0.121 A ATOM 29 C LIG 1 5.805 1.181 0.825 0.00 0.00 +0.046 A ATOM 30 C LIG 1 7.019 1.841 1.052 0.00 0.00 +0.016 A ATOM 31 C LIG 1 7.483 2.821 0.161 0.00 0.00 +0.055 A ATOM 32 C LIG 1 6.698 3.138 -0.956 0.00 0.00 +0.016 A ATOM 33 C LIG 1 5.487 2.478 -1.179 0.00 0.00 +0.046 A BRANCH 31 34 ATOM 34 C LIG 1 8.782 3.546 0.410 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.603 2.898 1.283 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.590 4.789 0.931 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.515 3.725 -0.724 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 13