REMARK Name = BDB006547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.407 0.822 -4.740 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.745 1.449 -3.432 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.174 1.821 -2.402 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.563 2.372 -1.352 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.055 2.849 -0.182 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.446 2.758 -0.082 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.205 2.199 -1.110 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.897 2.329 -1.726 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.579 1.739 -2.279 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -2.018 1.783 -2.991 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.330 1.604 -3.678 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.682 2.126 -0.940 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.312 1.073 -1.572 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.736 0.302 -1.879 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.264 2.952 -0.246 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.717 0.783 -1.339 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.390 0.395 -2.657 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.843 -0.262 -0.238 0.00 0.00 -0.027 A ATOM 19 C LIG 1 5.886 0.168 1.101 0.00 0.00 +0.007 A ATOM 20 C LIG 1 5.969 -0.748 2.151 0.00 0.00 +0.027 A ATOM 21 C LIG 1 6.014 -2.112 1.864 0.00 0.00 +0.088 A ATOM 22 C LIG 1 5.942 -2.566 0.546 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.855 -1.643 -0.499 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 S LIG 1 6.113 -3.283 3.196 0.00 0.00 -0.006 S ATOM 25 O LIG 1 5.486 -2.680 4.358 0.00 0.00 -0.170 OA ATOM 26 O LIG 1 5.662 -4.565 2.690 0.00 0.00 -0.170 OA ATOM 27 C LIG 1 7.856 -3.397 3.505 0.00 0.00 +0.200 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -3.003 2.847 -0.918 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -3.830 1.756 -0.281 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -3.242 0.758 0.510 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.027 -0.229 1.113 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -5.420 -0.240 0.953 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -6.006 0.764 0.169 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -5.223 1.753 -0.434 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -6.244 -1.287 1.576 0.00 0.00 -0.004 A ATOM 36 C LIG 1 -6.423 -1.408 2.969 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -7.152 -2.479 3.512 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -7.740 -3.424 2.673 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.596 -3.308 1.294 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -6.853 -2.254 0.753 0.00 0.00 +0.009 A BRANCH 36 41 ATOM 41 C LIG 1 -5.858 -0.447 3.937 0.00 0.00 +0.337 C ATOM 42 O LIG 1 -5.259 -0.735 4.956 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 -6.168 0.823 3.627 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -5.758 1.353 4.341 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9