REMARK Name = BDB052732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.237 0.083 -0.925 0.00 0.00 +0.077 A ATOM 2 S LIG 1 -1.631 -0.684 -0.786 0.00 0.00 -0.079 S ATOM 3 C LIG 1 -1.054 0.948 -0.554 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -1.938 2.031 -0.572 0.00 0.00 +0.102 A ATOM 5 N LIG 1 -1.502 3.268 -0.401 0.00 0.00 -0.172 NA ATOM 6 N LIG 1 -0.151 3.014 -0.242 0.00 0.00 -0.262 N ATOM 7 H LIG 1 0.517 3.766 -0.077 0.00 0.00 +0.190 HD ATOM 8 C LIG 1 0.101 1.642 -0.336 0.00 0.00 +0.135 A ATOM 9 C LIG 1 -3.228 1.491 -0.799 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 -5.614 -0.237 -1.018 0.00 0.00 -0.304 N ATOM 11 H LIG 1 -5.697 0.702 -0.660 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -4.369 -0.815 -1.160 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -4.253 -2.002 -1.454 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 14 C LIG 1 -7.147 -1.256 -2.662 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -6.842 -0.998 -1.183 0.00 0.00 +0.100 C BRANCH 15 16 ATOM 16 C LIG 1 -7.977 -0.279 -0.473 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -8.456 -0.776 0.750 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -9.479 -0.119 1.435 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -10.033 1.047 0.912 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.562 1.560 -0.294 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.538 0.904 -0.981 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 8 22 ATOM 22 N LIG 1 1.358 1.074 -0.224 0.00 0.00 -0.266 N ATOM 23 H LIG 1 1.422 0.064 -0.274 0.00 0.00 +0.157 HD ATOM 24 C LIG 1 2.481 1.846 0.027 0.00 0.00 +0.249 C ATOM 25 O LIG 1 2.460 3.062 0.204 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 3.772 1.109 0.110 0.00 0.00 +0.037 A ATOM 27 C LIG 1 4.787 1.632 0.914 0.00 0.00 +0.015 A ATOM 28 C LIG 1 6.019 0.973 1.021 0.00 0.00 +0.024 A ATOM 29 C LIG 1 6.273 -0.222 0.334 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.248 -0.712 -0.495 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.012 -0.061 -0.612 0.00 0.00 +0.015 A BRANCH 29 32 ATOM 32 N LIG 1 7.493 -0.911 0.398 0.00 0.00 -0.326 N ATOM 33 C LIG 1 7.375 -2.304 0.898 0.00 0.00 +0.133 C ATOM 34 C LIG 1 8.705 -3.051 0.696 0.00 0.00 +0.178 C ATOM 35 O LIG 1 9.801 -2.365 1.321 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 9.933 -1.046 0.765 0.00 0.00 +0.178 C ATOM 37 C LIG 1 8.659 -0.216 0.990 0.00 0.00 +0.133 C ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 8 22 TORSDOF 6