REMARK Name = BDB007922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.339 -0.847 0.969 0.00 0.00 +0.059 A ATOM 2 C LIG 1 0.464 0.018 1.635 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.701 0.466 1.007 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.014 0.054 -0.295 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.130 -0.805 -0.962 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.037 -1.255 -0.336 0.00 0.00 +0.015 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.567 -1.293 1.683 0.00 0.00 +0.339 C ATOM 8 O LIG 1 2.869 -0.912 2.803 0.00 0.00 -0.245 OA BRANCH 7 9 ATOM 9 O LIG 1 3.272 -2.161 0.918 0.00 0.00 -0.456 OA BRANCH 9 10 ATOM 10 C LIG 1 4.493 -2.640 1.492 0.00 0.00 +0.268 C BRANCH 10 14 ATOM 11 C LIG 1 7.739 -0.217 0.020 0.00 0.00 +0.156 A ATOM 12 C LIG 1 7.227 0.010 1.294 0.00 0.00 +0.049 A ATOM 13 C LIG 1 6.173 -0.775 1.768 0.00 0.00 +0.010 A ATOM 14 C LIG 1 5.644 -1.810 0.984 0.00 0.00 -0.010 A ATOM 15 C LIG 1 6.181 -2.041 -0.289 0.00 0.00 +0.010 A ATOM 16 C LIG 1 7.233 -1.255 -0.764 0.00 0.00 +0.049 A BRANCH 11 17 ATOM 17 O LIG 1 8.776 0.501 -0.512 0.00 0.00 -0.346 OA BRANCH 17 19 ATOM 18 C LIG 1 7.248 2.358 -1.531 0.00 0.00 +0.242 C ATOM 19 S LIG 1 8.748 2.135 -0.592 0.00 0.00 +0.118 S ATOM 20 O LIG 1 8.564 2.707 0.727 0.00 0.00 -0.137 OA ATOM 21 O LIG 1 9.851 2.557 -1.435 0.00 0.00 -0.137 OA ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.281 0.532 -0.973 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -3.540 -0.334 -0.775 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 -3.317 -1.759 -1.257 0.00 0.00 +0.318 C ATOM 25 O LIG 1 -3.357 -2.799 -0.622 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 O LIG 1 -3.090 -1.815 -2.590 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 -2.983 -2.776 -2.763 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 S LIG 1 -4.157 -0.251 0.958 0.00 0.00 -0.145 S BRANCH 28 29 ATOM 29 C LIG 1 -5.705 -1.226 0.859 0.00 0.00 +0.074 C BRANCH 29 30 ATOM 30 C LIG 1 -6.748 -0.749 -0.159 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 -7.223 0.677 0.006 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -7.120 1.583 -1.062 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -7.565 2.898 -0.920 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -8.120 3.307 0.286 0.00 0.00 +0.123 A ATOM 35 F LIG 1 -8.549 4.569 0.420 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -8.243 2.425 1.351 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -7.799 1.109 1.211 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 14