REMARK Name = BDB057137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.039 0.170 0.321 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.499 0.553 0.099 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.050 1.621 0.823 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.393 1.983 0.662 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.231 1.288 -0.222 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.679 0.217 -0.940 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.337 -0.145 -0.782 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -5.644 1.667 -0.387 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -6.670 0.716 -0.233 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -8.012 1.075 -0.388 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -8.337 2.388 -0.700 0.00 0.00 +0.123 A ATOM 12 F LIG 1 -9.622 2.733 -0.849 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -7.347 3.349 -0.860 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -6.006 2.989 -0.704 0.00 0.00 +0.011 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 S LIG 1 0.863 -0.079 -1.279 0.00 0.00 -0.117 S BRANCH 15 21 ATOM 16 C LIG 1 4.851 2.683 0.835 0.00 0.00 +0.047 C ATOM 17 C LIG 1 4.374 1.396 0.217 0.00 0.00 -0.008 A ATOM 18 C LIG 1 5.256 0.319 0.018 0.00 0.00 +0.124 A ATOM 19 C LIG 1 4.786 -0.853 -0.580 0.00 0.00 +0.047 A ATOM 20 C LIG 1 3.446 -0.960 -0.969 0.00 0.00 +0.018 A ATOM 21 C LIG 1 2.557 0.094 -0.755 0.00 0.00 +0.009 A ATOM 22 C LIG 1 3.032 1.275 -0.181 0.00 0.00 +0.021 A BRANCH 18 23 ATOM 23 O LIG 1 6.546 0.524 0.432 0.00 0.00 -0.481 OA BRANCH 23 24 ATOM 24 C LIG 1 7.471 -0.551 0.247 0.00 0.00 +0.349 C BRANCH 24 25 ATOM 25 C LIG 1 8.828 -0.118 0.778 0.00 0.00 +0.343 C ATOM 26 O LIG 1 9.822 -0.830 0.773 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 8.837 1.148 1.263 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 7.939 1.538 1.170 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 15 21 ENDBRANCH 1 15 BRANCH 1 29 ATOM 29 C LIG 1 0.145 -0.982 1.340 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 -0.456 -2.329 1.002 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -1.756 -2.651 1.418 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -2.317 -3.890 1.107 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.583 -4.825 0.381 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.287 -4.521 -0.031 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.274 -3.281 0.280 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 10