REMARK Name = BDB001271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 0.114 1.403 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.082 -0.874 2.355 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.832 -1.921 2.555 0.00 0.00 +0.019 A ATOM 4 C LIG 1 2.013 -1.998 1.812 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.313 -1.021 0.859 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.421 0.046 0.679 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.622 1.189 1.262 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.977 1.492 -0.093 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 0.224 3.747 -0.870 0.00 0.00 -0.071 C ATOM 10 C LIG 1 -0.317 2.731 -0.527 0.00 0.00 -0.059 C BRANCH 9 11 ATOM 11 C LIG 1 0.892 4.990 -1.273 0.00 0.00 +0.247 C BRANCH 11 13 ATOM 12 C LIG 1 -0.170 5.468 -3.339 0.00 0.00 +0.195 C ATOM 13 O LIG 1 -0.001 5.852 -1.981 0.00 0.00 -0.371 OA ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 S LIG 1 -1.554 -0.897 3.378 0.00 0.00 -0.086 S BRANCH 14 15 ATOM 15 C LIG 1 -2.887 -0.691 2.197 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -3.298 -1.673 1.268 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -2.630 -3.034 1.225 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -2.938 -3.852 -0.028 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -4.428 -3.844 -0.305 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -4.893 -2.420 -0.590 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -4.409 -1.400 0.425 0.00 0.00 -0.001 A ATOM 22 C LIG 1 -5.065 -0.151 0.494 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -4.649 0.803 1.417 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -3.581 0.527 2.270 0.00 0.00 +0.019 A BRANCH 22 25 ATOM 25 O LIG 1 -6.080 0.043 -0.404 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 -7.023 1.067 -0.116 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 -8.225 0.964 -1.046 0.00 0.00 +0.343 C ATOM 28 O LIG 1 -8.373 0.138 -1.934 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 -9.163 1.916 -0.797 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 -8.945 2.525 -0.067 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 5 31 ATOM 31 C LIG 1 3.599 -1.091 0.073 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 O LIG 1 4.644 -0.557 0.882 0.00 0.00 -0.487 OA BRANCH 32 33 ATOM 33 C LIG 1 5.909 -0.588 0.364 0.00 0.00 +0.121 A ATOM 34 C LIG 1 6.268 -1.037 -0.907 0.00 0.00 +0.046 A ATOM 35 C LIG 1 7.610 -1.015 -1.308 0.00 0.00 +0.016 A ATOM 36 C LIG 1 8.611 -0.547 -0.444 0.00 0.00 +0.055 A ATOM 37 C LIG 1 8.240 -0.085 0.826 0.00 0.00 +0.016 A ATOM 38 C LIG 1 6.901 -0.109 1.224 0.00 0.00 +0.046 A BRANCH 36 39 ATOM 39 C LIG 1 10.056 -0.509 -0.879 0.00 0.00 +0.417 C ATOM 40 F LIG 1 10.921 -0.840 0.120 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.331 -1.363 -1.905 0.00 0.00 -0.166 F ATOM 42 F LIG 1 10.435 0.726 -1.310 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 15