REMARK Name = BDB010863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.689 -2.099 -0.262 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.702 -1.124 -0.331 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.318 -1.490 0.524 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.165 -2.623 1.154 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.480 -3.289 2.124 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.655 -2.718 2.425 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.217 -1.631 1.864 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.572 -0.989 0.871 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.377 -2.994 0.662 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.421 -3.389 3.499 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.900 -4.473 4.096 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.014 -4.910 3.898 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.787 -4.876 5.015 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.664 -5.835 5.759 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.865 -4.026 4.980 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.583 -3.057 3.963 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.146 0.114 0.254 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.985 0.133 -0.744 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.514 0.497 0.626 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -4.520 -0.369 -0.133 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 21 C LIG 1 -3.674 2.003 0.337 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -3.692 2.523 -1.125 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.216 2.700 -1.007 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -5.064 2.667 0.524 0.00 0.00 +0.005 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 25 ATOM 25 C LIG 1 2.924 -2.110 -1.143 0.00 0.00 +0.232 C BRANCH 25 26 ATOM 26 C LIG 1 3.956 -3.137 -0.737 0.00 0.00 +0.084 A ATOM 27 N LIG 1 5.274 -2.717 -0.540 0.00 0.00 -0.249 NA ATOM 28 C LIG 1 6.020 -3.748 -0.207 0.00 0.00 +0.156 A ATOM 29 S LIG 1 5.231 -5.267 -0.146 0.00 0.00 -0.084 S ATOM 30 C LIG 1 3.764 -4.501 -0.586 0.00 0.00 +0.073 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 31 C LIG 1 3.418 -1.994 -3.468 0.00 0.00 +0.195 C ATOM 32 O LIG 1 2.441 -2.316 -2.485 0.00 0.00 -0.366 OA ENDBRANCH 25 32 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.732 0.074 -1.157 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 0.912 1.385 -0.363 0.00 0.00 +0.009 C ATOM 35 C LIG 1 0.617 2.611 -1.253 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.887 3.246 -1.810 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.831 3.732 -0.694 0.00 0.00 -0.014 C ATOM 38 C LIG 1 2.624 5.217 -0.394 0.00 0.00 +0.007 C ATOM 39 C LIG 1 2.693 2.905 0.596 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.307 1.463 0.289 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9