REMARK Name = BDB007503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.896 0.969 0.507 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.816 0.408 -0.144 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.006 -0.213 -0.921 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.833 1.443 1.635 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 5.605 0.924 -0.127 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.372 0.927 0.524 0.00 0.00 +0.037 A ATOM 7 C LIG 1 3.190 0.954 -0.225 0.00 0.00 +0.038 A ATOM 8 C LIG 1 3.250 0.991 -1.625 0.00 0.00 +0.013 A ATOM 9 C LIG 1 4.488 0.976 -2.269 0.00 0.00 +0.003 A ATOM 10 C LIG 1 5.665 0.934 -1.520 0.00 0.00 +0.024 A BRANCH 5 11 ATOM 11 N LIG 1 6.806 0.835 0.639 0.00 0.00 -0.221 N ATOM 12 H LIG 1 6.751 1.255 1.570 0.00 0.00 +0.173 HD BRANCH 11 14 ATOM 13 C LIG 1 8.954 -0.515 -0.218 0.00 0.00 +0.218 C ATOM 14 S LIG 1 7.502 -0.705 0.791 0.00 0.00 +0.040 S ATOM 15 O LIG 1 6.649 -1.708 0.196 0.00 0.00 -0.155 OA ATOM 16 O LIG 1 7.937 -0.797 2.169 0.00 0.00 -0.155 OA ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 C LIG 1 -0.450 0.198 0.555 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 -1.217 1.511 0.785 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 -1.466 2.161 -0.471 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -0.592 2.219 -0.899 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -2.535 1.300 1.566 0.00 0.00 +0.117 C BRANCH 21 22 ATOM 22 N LIG 1 -3.425 0.220 1.082 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -3.973 0.536 -0.256 0.00 0.00 +0.120 C ATOM 24 C LIG 1 -5.071 -0.406 -0.713 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -5.762 -1.217 0.203 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -6.786 -2.061 -0.246 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -7.143 -2.080 -1.594 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.476 -1.262 -2.502 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.357 -1.218 1.653 0.00 0.00 +0.051 C ATOM 30 C LIG 1 -5.447 -0.427 -2.064 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -4.536 0.021 2.029 0.00 0.00 +0.089 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 8