REMARK Name = BDB053672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.249 -2.132 -0.815 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.001 -0.951 -0.122 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.964 0.067 -0.064 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.197 -0.082 -0.698 0.00 0.00 +0.016 A ATOM 5 C LIG 1 2.449 -1.251 -1.414 0.00 0.00 +0.017 A ATOM 6 C LIG 1 1.484 -2.263 -1.470 0.00 0.00 +0.024 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.848 -3.548 -0.426 0.00 0.00 +0.231 C ATOM 8 N LIG 1 -0.631 -3.219 -0.944 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -0.327 -3.954 -1.571 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -2.356 -4.606 -0.824 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.583 -2.704 0.610 0.00 0.00 +0.181 C BRANCH 11 15 ATOM 12 C LIG 1 -5.135 -0.041 0.227 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -5.114 -0.699 -1.162 0.00 0.00 +0.158 C ATOM 14 C LIG 1 -4.358 -2.010 -0.938 0.00 0.00 +0.119 C ATOM 15 N LIG 1 -3.293 -1.573 -0.015 0.00 0.00 -0.289 NA ATOM 16 C LIG 1 -4.009 -0.767 0.992 0.00 0.00 +0.119 C BRANCH 13 17 ATOM 17 O LIG 1 -4.379 0.126 -2.079 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -3.440 0.025 -1.825 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 12 19 ATOM 19 O LIG 1 -6.374 -0.312 0.888 0.00 0.00 -0.367 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.326 0.767 0.989 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -6.774 1.864 1.914 0.00 0.00 +0.041 C ATOM 22 C LIG 1 -8.545 0.127 1.675 0.00 0.00 +0.041 C BRANCH 20 24 ATOM 23 C LIG 1 -8.798 2.377 -0.425 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -7.712 1.310 -0.407 0.00 0.00 +0.031 C ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 S LIG 1 3.404 1.222 -0.617 0.00 0.00 -0.048 S BRANCH 25 26 ATOM 26 C LIG 1 4.647 0.494 0.405 0.00 0.00 +0.214 A ATOM 27 N LIG 1 4.275 -0.282 1.372 0.00 0.00 -0.139 NA ATOM 28 N LIG 1 5.291 -0.774 2.085 0.00 0.00 -0.234 N ATOM 29 C LIG 1 6.606 -0.504 1.855 0.00 0.00 +0.105 A ATOM 30 C LIG 1 7.358 -1.187 2.792 0.00 0.00 +0.033 A ATOM 31 C LIG 1 6.449 -1.899 3.615 0.00 0.00 +0.022 A ATOM 32 C LIG 1 6.936 0.374 0.764 0.00 0.00 +0.153 A ATOM 33 C LIG 1 5.181 -1.622 3.153 0.00 0.00 +0.113 A ATOM 34 N LIG 1 5.934 0.838 0.080 0.00 0.00 -0.203 NA BRANCH 32 35 ATOM 35 N LIG 1 8.254 0.673 0.501 0.00 0.00 -0.281 N ATOM 36 H LIG 1 8.952 0.280 1.116 0.00 0.00 +0.155 HD BRANCH 35 37 ATOM 37 C LIG 1 8.736 1.482 -0.462 0.00 0.00 +0.146 A ATOM 38 N LIG 1 10.051 1.713 -0.562 0.00 0.00 -0.158 NA ATOM 39 N LIG 1 10.173 2.546 -1.606 0.00 0.00 -0.280 N ATOM 40 H LIG 1 11.102 2.860 -1.864 0.00 0.00 +0.189 HD ATOM 41 C LIG 1 8.984 2.860 -2.197 0.00 0.00 +0.035 A ATOM 42 C LIG 1 8.888 3.756 -3.369 0.00 0.00 +0.065 C ATOM 43 C LIG 1 8.030 2.181 -1.470 0.00 0.00 +0.068 A ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 11