REMARK Name = BDB007688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.043 1.167 -1.843 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.266 1.585 -1.827 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.323 2.563 -1.558 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.957 1.967 -1.666 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.711 -2.190 -1.439 0.00 0.00 +0.028 A ATOM 6 C LIG 1 2.321 -0.863 -1.250 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.357 -0.261 -2.071 0.00 0.00 +0.038 A ATOM 8 C LIG 1 0.766 -0.977 -3.111 0.00 0.00 +0.013 A ATOM 9 C LIG 1 1.105 -2.313 -3.290 0.00 0.00 +0.003 A ATOM 10 C LIG 1 2.052 -2.911 -2.450 0.00 0.00 +0.023 A BRANCH 5 11 ATOM 11 N LIG 1 3.615 -2.868 -0.628 0.00 0.00 -0.341 N ATOM 12 H LIG 1 3.968 -3.711 -1.077 0.00 0.00 +0.146 HD BRANCH 11 16 ATOM 13 N LIG 1 6.105 -0.371 1.744 0.00 0.00 -0.181 NA ATOM 14 C LIG 1 4.635 -0.289 1.852 0.00 0.00 +0.111 C ATOM 15 C LIG 1 4.027 -1.648 1.519 0.00 0.00 +0.039 C ATOM 16 C LIG 1 4.626 -2.252 0.244 0.00 0.00 +0.073 C ATOM 17 C LIG 1 5.563 -1.307 -0.508 0.00 0.00 +0.039 C ATOM 18 C LIG 1 6.645 -0.771 0.423 0.00 0.00 +0.111 C BRANCH 13 20 ATOM 19 C LIG 1 6.675 2.277 1.858 0.00 0.00 +0.215 C ATOM 20 S LIG 1 7.027 0.720 2.653 0.00 0.00 +0.029 S ATOM 21 O LIG 1 8.423 0.408 2.432 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 6.473 0.771 3.989 0.00 0.00 -0.158 OA ENDBRANCH 13 20 ENDBRANCH 11 16 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 -1.391 0.788 -1.334 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -2.712 1.547 -1.523 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -2.665 2.783 -0.794 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -3.497 3.254 -0.976 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.952 0.702 -1.140 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -3.891 -0.009 0.151 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.048 -0.912 0.323 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.341 -0.221 0.704 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.329 1.035 1.337 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.538 1.637 1.714 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.749 0.986 1.484 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.764 -0.266 0.874 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.026 1.763 1.558 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.566 -0.870 0.489 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -3.800 0.866 1.334 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9