REMARK Name = BDB052651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.078 3.507 -2.607 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.893 2.674 -2.258 0.00 0.00 +0.249 C ATOM 3 C LIG 1 1.667 1.212 -1.949 0.00 0.00 +0.048 C ATOM 4 C LIG 1 0.548 0.469 -1.955 0.00 0.00 +0.039 C ATOM 5 C LIG 1 2.993 0.662 -1.596 0.00 0.00 +0.010 A ATOM 6 C LIG 1 3.898 1.723 -1.686 0.00 0.00 +0.042 A ATOM 7 C LIG 1 5.244 1.581 -1.418 0.00 0.00 +0.026 A ATOM 8 C LIG 1 5.690 0.313 -1.039 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.793 -0.766 -0.941 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.432 -0.599 -1.223 0.00 0.00 +0.035 A ATOM 11 N LIG 1 3.247 2.887 -2.071 0.00 0.00 -0.281 N ATOM 12 H LIG 1 3.681 3.787 -2.213 0.00 0.00 +0.155 HD ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -0.794 0.842 -2.256 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -1.985 0.114 -2.165 0.00 0.00 -0.011 A ATOM 15 C LIG 1 -3.028 0.948 -2.674 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -4.457 0.724 -2.893 0.00 0.00 +0.165 C ATOM 17 C LIG 1 -5.277 1.977 -3.195 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.507 2.962 -4.088 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -3.162 3.379 -3.473 0.00 0.00 +0.054 C ATOM 20 O LIG 1 -4.983 -0.385 -2.843 0.00 0.00 -0.292 OA ATOM 21 C LIG 1 -2.459 2.168 -2.971 0.00 0.00 +0.027 A ATOM 22 N LIG 1 -1.119 2.095 -2.723 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -0.468 2.863 -2.859 0.00 0.00 +0.166 HD BRANCH 14 24 ATOM 24 C LIG 1 -2.160 -1.282 -1.636 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -1.919 -1.412 -0.131 0.00 0.00 +0.101 C BRANCH 25 26 ATOM 26 C LIG 1 -3.006 -0.797 0.741 0.00 0.00 +0.216 C ATOM 27 N LIG 1 -2.887 -1.018 2.108 0.00 0.00 -0.297 N ATOM 28 C LIG 1 -3.933 -0.520 3.006 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -4.105 -1.449 4.211 0.00 0.00 +0.179 C ATOM 30 O LIG 1 -2.905 -1.641 4.977 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -1.699 -1.411 4.240 0.00 0.00 +0.179 C ATOM 32 C LIG 1 -1.812 -1.772 2.756 0.00 0.00 +0.136 C ATOM 33 O LIG 1 -3.936 -0.140 0.280 0.00 0.00 -0.276 OA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 4 13 BRANCH 9 34 ATOM 34 N LIG 1 5.253 -2.041 -0.514 0.00 0.00 -0.216 N ATOM 35 H LIG 1 4.774 -2.873 -0.856 0.00 0.00 +0.174 HD BRANCH 34 36 ATOM 36 S LIG 1 5.812 -2.238 1.069 0.00 0.00 +0.072 S ATOM 37 O LIG 1 6.918 -1.335 1.306 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 5.950 -3.666 1.267 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 4.432 -1.691 2.050 0.00 0.00 +0.108 A ATOM 40 C LIG 1 4.369 -0.362 2.479 0.00 0.00 +0.029 A ATOM 41 C LIG 1 3.296 0.056 3.265 0.00 0.00 +0.002 A ATOM 42 C LIG 1 2.304 -0.855 3.635 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.381 -2.186 3.220 0.00 0.00 +0.002 A ATOM 44 C LIG 1 3.447 -2.610 2.428 0.00 0.00 +0.029 A ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 9 34 TORSDOF 7