REMARK Name = BDB048031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.621 -0.713 1.461 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.938 -0.247 1.750 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.818 1.013 2.337 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.947 1.746 2.745 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -5.212 1.180 2.556 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -5.353 -0.076 1.980 0.00 0.00 +0.001 A ATOM 7 N LIG 1 -1.466 1.309 2.386 0.00 0.00 -0.331 N ATOM 8 C LIG 1 -4.227 -0.799 1.575 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -0.714 0.255 1.880 0.00 0.00 +0.115 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -0.527 -4.432 -0.306 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -1.235 -3.483 -1.043 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.597 -2.265 -0.457 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -1.246 -1.986 0.868 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -0.542 -2.937 1.609 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -0.188 -4.154 1.021 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 16 C LIG 1 -0.420 -5.984 -2.104 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -0.106 -5.651 -0.758 0.00 0.00 -0.495 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 18 ATOM 18 C LIG 1 0.735 0.267 1.838 0.00 0.00 +0.280 C ATOM 19 N LIG 1 1.245 -0.124 0.601 0.00 0.00 -0.180 N ATOM 20 H LIG 1 0.612 -0.361 -0.153 0.00 0.00 +0.177 HD ATOM 21 O LIG 1 1.433 0.649 2.764 0.00 0.00 -0.267 OA BRANCH 19 22 ATOM 22 S LIG 1 2.837 0.112 0.192 0.00 0.00 +0.075 S ATOM 23 O LIG 1 3.116 1.528 0.296 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 3.660 -0.874 0.853 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 2.782 -0.289 -1.555 0.00 0.00 +0.111 A ATOM 26 C LIG 1 2.737 -1.620 -2.016 0.00 0.00 -0.024 A ATOM 27 C LIG 1 2.785 -2.818 -1.110 0.00 0.00 +0.046 C ATOM 28 C LIG 1 2.698 -1.839 -3.404 0.00 0.00 +0.005 A ATOM 29 C LIG 1 2.690 -0.771 -4.304 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.732 0.538 -3.835 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.781 0.782 -2.463 0.00 0.00 +0.029 A ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 9 18 BRANCH 7 32 ATOM 32 C LIG 1 -0.912 2.590 2.835 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -0.468 3.441 1.666 0.00 0.00 -0.027 A ATOM 34 C LIG 1 0.890 3.746 1.477 0.00 0.00 +0.017 A ATOM 35 C LIG 1 1.313 4.525 0.388 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.354 5.001 -0.519 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -0.996 4.712 -0.339 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -1.405 3.939 0.748 0.00 0.00 +0.005 A BRANCH 35 39 ATOM 39 C LIG 1 2.773 4.852 0.170 0.00 0.00 +0.417 C ATOM 40 F LIG 1 3.585 4.511 1.207 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.968 6.191 -0.018 0.00 0.00 -0.166 F ATOM 42 F LIG 1 3.283 4.255 -0.944 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 8