REMARK Name = BDB052022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.565 -0.367 -0.713 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.320 1.196 -1.384 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.389 0.965 -1.312 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.654 -0.309 -0.821 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.467 -1.055 -0.474 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.270 2.070 -1.703 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.168 2.667 -2.967 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.018 3.716 -3.340 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.987 4.186 -2.452 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.095 3.591 -1.192 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.243 2.548 -0.817 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -3.881 5.191 -2.683 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.719 5.954 -3.866 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.638 6.945 -3.873 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -2.493 6.519 -3.918 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -3.914 5.194 -4.968 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.983 -0.879 -0.619 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.243 -1.608 0.549 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.510 -2.152 0.793 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.535 -1.978 -0.134 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -4.273 -1.274 -1.312 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -3.007 -0.736 -1.561 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 O LIG 1 -5.820 -2.426 -0.019 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.182 -3.198 1.122 0.00 0.00 +0.173 C ATOM 25 C LIG 1 -6.447 -2.334 2.365 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -7.787 -2.796 2.940 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -8.114 -4.093 2.218 0.00 0.00 +0.004 C ATOM 28 C LIG 1 -7.526 -3.872 0.837 0.00 0.00 +0.044 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.958 -0.869 -0.473 0.00 0.00 +0.291 C BRANCH 29 30 ATOM 30 O LIG 1 3.528 -0.062 0.568 0.00 0.00 -0.485 OA BRANCH 30 36 ATOM 31 C LIG 1 7.988 0.706 -1.363 0.00 0.00 +0.047 C ATOM 32 C LIG 1 7.109 0.180 -0.267 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.644 -0.383 0.902 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.813 -0.884 1.907 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.430 -0.783 1.778 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.887 -0.205 0.632 0.00 0.00 +0.122 A ATOM 37 C LIG 1 5.717 0.295 -0.375 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 9.002 -0.493 1.061 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 9.538 0.667 1.701 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 9.750 0.491 3.195 0.00 0.00 +0.343 C ATOM 41 O LIG 1 9.520 -0.494 3.878 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 10.262 1.603 3.771 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 10.332 1.357 4.719 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13