REMARK Name = BDB046239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.342 0.177 -1.831 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.759 -0.609 -1.375 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -3.013 -0.761 -0.708 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.900 0.051 -1.000 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.014 1.442 -0.898 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.222 2.029 -0.512 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -4.319 1.229 -0.209 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -4.225 -0.158 -0.326 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -2.955 -2.270 -0.816 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -2.737 -2.484 -3.351 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -3.558 -2.817 -2.113 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -5.487 1.871 0.131 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.184 1.387 1.216 0.00 0.00 +0.128 A ATOM 14 C LIG 1 -7.566 1.264 1.075 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -8.336 0.811 2.147 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.725 0.495 3.361 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.345 0.640 3.507 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.572 1.094 2.437 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.437 -0.787 -2.283 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 2.626 -0.060 -2.900 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 3.157 0.934 -2.025 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 4.088 0.568 -1.095 0.00 0.00 +0.121 A ATOM 23 C LIG 1 4.557 -0.720 -0.851 0.00 0.00 +0.046 A ATOM 24 C LIG 1 5.516 -0.947 0.147 0.00 0.00 +0.013 A ATOM 25 C LIG 1 6.024 0.107 0.921 0.00 0.00 -0.006 A ATOM 26 C LIG 1 5.542 1.397 0.668 0.00 0.00 +0.013 A ATOM 27 C LIG 1 4.585 1.622 -0.328 0.00 0.00 +0.046 A BRANCH 25 28 ATOM 28 C LIG 1 7.021 -0.123 1.974 0.00 0.00 +0.084 A ATOM 29 C LIG 1 8.110 0.604 2.277 0.00 0.00 +0.208 A ATOM 30 N LIG 1 8.834 0.125 3.325 0.00 0.00 -0.287 N ATOM 31 H LIG 1 9.672 0.539 3.697 0.00 0.00 +0.172 HD ATOM 32 C LIG 1 8.343 -1.016 3.912 0.00 0.00 +0.291 A ATOM 33 O LIG 1 8.829 -1.610 4.859 0.00 0.00 -0.260 OA ATOM 34 S LIG 1 6.874 -1.488 3.056 0.00 0.00 -0.023 S BRANCH 29 35 ATOM 35 O LIG 1 8.539 1.730 1.648 0.00 0.00 -0.493 OA ATOM 36 H LIG 1 9.393 1.977 2.036 0.00 0.00 +0.294 HD ENDBRANCH 29 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12