REMARK Name = BDB043570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.797 -0.897 2.043 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -1.091 -2.155 1.483 0.00 0.00 -0.001 A ATOM 3 C LIG 1 -2.157 -2.261 0.567 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -2.891 -1.139 0.181 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.577 0.112 0.718 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -1.540 0.225 1.656 0.00 0.00 +0.059 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.306 1.353 0.336 0.00 0.00 +0.263 C ATOM 8 N LIG 1 -3.915 1.331 -0.924 0.00 0.00 -0.181 N ATOM 9 H LIG 1 -3.780 0.576 -1.584 0.00 0.00 +0.177 HD ATOM 10 O LIG 1 -3.358 2.304 1.099 0.00 0.00 -0.269 OA BRANCH 8 11 ATOM 11 S LIG 1 -4.764 2.600 -1.585 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -5.217 2.128 -2.879 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -3.964 3.801 -1.493 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.183 2.739 -0.512 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -7.255 1.825 -0.557 0.00 0.00 -0.024 A ATOM 16 C LIG 1 -7.311 0.652 -1.494 0.00 0.00 +0.046 C ATOM 17 C LIG 1 -8.348 2.042 0.301 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -8.370 3.124 1.184 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.300 4.012 1.226 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -6.210 3.825 0.378 0.00 0.00 +0.029 A ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 5 7 BRANCH 1 22 ATOM 21 C LIG 1 0.596 0.405 3.489 0.00 0.00 +0.277 C ATOM 22 O LIG 1 0.222 -0.864 2.961 0.00 0.00 -0.495 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 C LIG 1 -0.312 -3.400 1.865 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 0.416 -3.856 0.636 0.00 0.00 -0.018 A ATOM 25 C LIG 1 1.592 -3.275 0.054 0.00 0.00 +0.005 A ATOM 26 C LIG 1 1.920 -4.022 -1.078 0.00 0.00 +0.049 A ATOM 27 C LIG 1 3.018 -3.700 -1.888 0.00 0.00 +0.028 A ATOM 28 C LIG 1 3.803 -2.594 -1.534 0.00 0.00 +0.025 A ATOM 29 C LIG 1 3.511 -1.831 -0.407 0.00 0.00 +0.037 A ATOM 30 N LIG 1 0.995 -5.037 -1.170 0.00 0.00 -0.349 N ATOM 31 C LIG 1 0.983 -6.058 -2.196 0.00 0.00 +0.149 C ATOM 32 C LIG 1 2.408 -2.172 0.391 0.00 0.00 +0.033 A ATOM 33 C LIG 1 0.094 -4.953 -0.144 0.00 0.00 +0.090 A BRANCH 29 34 ATOM 34 N LIG 1 4.265 -0.716 -0.003 0.00 0.00 -0.251 N ATOM 35 H LIG 1 3.979 -0.234 0.836 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 5.357 -0.160 -0.603 0.00 0.00 +0.405 C ATOM 37 O LIG 1 5.919 -0.512 -1.628 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 5.741 0.908 0.148 0.00 0.00 -0.447 OA BRANCH 38 39 ATOM 39 C LIG 1 6.869 1.647 -0.349 0.00 0.00 +0.178 C ATOM 40 C LIG 1 7.381 2.547 0.770 0.00 0.00 +0.045 C ATOM 41 C LIG 1 6.414 3.729 0.787 0.00 0.00 +0.004 C ATOM 42 C LIG 1 5.781 3.782 -0.602 0.00 0.00 +0.004 C ATOM 43 C LIG 1 6.430 2.657 -1.404 0.00 0.00 +0.045 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9