REMARK Name = BDB052030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.087 -0.036 0.975 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -0.814 -1.486 0.789 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.221 -0.569 0.402 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.903 0.783 0.431 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -0.594 1.075 0.791 0.00 0.00 -0.240 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.830 1.873 0.151 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.859 2.979 1.015 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -3.741 4.001 0.733 0.00 0.00 +0.167 A ATOM 9 O LIG 1 -3.906 5.135 1.466 0.00 0.00 -0.453 OA ATOM 10 C LIG 1 -4.925 5.808 0.700 0.00 0.00 +0.466 C ATOM 11 O LIG 1 -5.358 5.065 -0.458 0.00 0.00 -0.453 OA ATOM 12 C LIG 1 -4.570 3.962 -0.364 0.00 0.00 +0.166 A ATOM 13 C LIG 1 -4.559 2.902 -1.243 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -3.674 1.850 -0.983 0.00 0.00 +0.014 A ENDBRANCH 4 6 BRANCH 3 15 ATOM 15 C LIG 1 -3.485 -1.269 0.158 0.00 0.00 -0.009 A ATOM 16 C LIG 1 -4.611 -0.987 0.939 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -5.822 -1.643 0.699 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -5.933 -2.590 -0.322 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -4.814 -2.876 -1.104 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.599 -2.220 -0.865 0.00 0.00 +0.012 A BRANCH 18 21 ATOM 21 O LIG 1 -7.173 -3.148 -0.442 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.368 -4.115 -1.459 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -8.651 -4.538 -1.414 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -7.144 -3.588 -2.682 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -6.566 -5.186 -1.276 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 3 15 BRANCH 1 26 ATOM 26 C LIG 1 1.536 -0.090 1.359 0.00 0.00 +0.291 C BRANCH 26 27 ATOM 27 O LIG 1 2.255 -0.594 0.232 0.00 0.00 -0.485 OA BRANCH 27 33 ATOM 28 C LIG 1 6.305 -2.087 -1.961 0.00 0.00 +0.047 C ATOM 29 C LIG 1 5.639 -1.489 -0.757 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.377 -1.107 0.368 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.742 -0.589 1.497 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.358 -0.396 1.496 0.00 0.00 +0.049 A ATOM 33 C LIG 1 3.608 -0.735 0.371 0.00 0.00 +0.122 A ATOM 34 C LIG 1 4.252 -1.280 -0.747 0.00 0.00 +0.052 A BRANCH 30 35 ATOM 35 O LIG 1 7.733 -1.298 0.393 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 8.425 -0.100 0.048 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 8.957 0.693 1.240 0.00 0.00 +0.343 C ATOM 38 O LIG 1 8.833 0.385 2.416 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 9.614 1.822 0.867 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 9.652 1.970 -0.097 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 11