REMARK Name = BDB046229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.218 -1.067 -0.244 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.212 -1.646 0.853 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.420 -0.645 0.257 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.889 0.672 0.219 0.00 0.00 +0.049 A ATOM 5 C LIG 1 3.140 0.997 0.754 0.00 0.00 +0.050 A ATOM 6 C LIG 1 3.936 0.001 1.315 0.00 0.00 +0.129 A ATOM 7 C LIG 1 3.469 -1.310 1.383 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 1.752 -3.086 0.917 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 1.610 -5.288 -0.299 0.00 0.00 +0.004 C ATOM 10 C LIG 1 2.067 -3.840 -0.376 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 5.160 0.265 1.884 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 6.061 0.987 1.135 0.00 0.00 +0.129 A ATOM 13 C LIG 1 6.316 0.724 -0.211 0.00 0.00 +0.050 A ATOM 14 C LIG 1 7.273 1.479 -0.893 0.00 0.00 +0.049 A ATOM 15 C LIG 1 7.991 2.483 -0.237 0.00 0.00 +0.120 A ATOM 16 C LIG 1 7.748 2.724 1.116 0.00 0.00 +0.049 A ATOM 17 C LIG 1 6.789 1.971 1.802 0.00 0.00 +0.050 A BRANCH 15 18 ATOM 18 O LIG 1 8.895 3.144 -1.022 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 9.666 4.162 -0.398 0.00 0.00 +0.277 C ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.680 -0.127 -0.831 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.537 0.569 0.228 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -2.394 -0.415 1.025 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -3.311 -1.115 0.182 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.526 -0.554 -0.088 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -5.366 -1.346 -0.872 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -6.641 -0.901 -1.233 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -7.108 0.353 -0.819 0.00 0.00 -0.006 A ATOM 28 C LIG 1 -6.255 1.143 -0.033 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -4.976 0.695 0.329 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 -8.444 0.818 -1.209 0.00 0.00 +0.084 A ATOM 31 C LIG 1 -9.599 0.133 -1.243 0.00 0.00 +0.208 A ATOM 32 N LIG 1 -10.673 0.857 -1.662 0.00 0.00 -0.287 N ATOM 33 H LIG 1 -11.614 0.512 -1.754 0.00 0.00 +0.172 HD ATOM 34 C LIG 1 -10.414 2.166 -1.989 0.00 0.00 +0.291 A ATOM 35 O LIG 1 -11.222 2.987 -2.386 0.00 0.00 -0.260 OA ATOM 36 S LIG 1 -8.694 2.467 -1.735 0.00 0.00 -0.023 S BRANCH 31 37 ATOM 37 O LIG 1 -9.784 -1.169 -0.900 0.00 0.00 -0.493 OA ATOM 38 H LIG 1 -10.734 -1.358 -0.956 0.00 0.00 +0.294 HD ENDBRANCH 31 37 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13