REMARK Name = BDB037704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.517 -0.828 -1.867 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.161 -0.509 -0.665 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.586 0.253 0.334 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.615 0.524 1.277 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.729 -0.137 0.921 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.842 0.722 0.258 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.584 -0.380 -0.547 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.409 -0.842 -0.193 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.882 -0.613 -1.907 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.536 -0.655 -2.954 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.519 1.402 2.468 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.663 1.694 3.208 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.604 2.579 4.344 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -3.952 2.602 5.006 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.843 1.656 4.246 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -2.749 2.095 5.754 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.069 1.301 2.946 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.432 1.887 2.795 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.645 2.043 1.803 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -5.120 2.632 0.920 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.270 -1.988 -0.469 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.545 -3.340 -0.507 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.406 -4.400 -1.190 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.784 -4.138 -0.947 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.262 -2.964 -1.613 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.234 -1.832 -1.640 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.017 -0.174 -0.727 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.327 0.084 -1.660 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.921 -0.411 0.277 0.00 0.00 +0.247 C ATOM 30 O LIG 1 3.581 -0.805 1.387 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.362 -0.188 -0.025 0.00 0.00 +0.072 A ATOM 32 C LIG 1 5.803 0.505 -1.157 0.00 0.00 +0.147 A ATOM 33 F LIG 1 4.920 1.000 -2.039 0.00 0.00 -0.204 F ATOM 34 C LIG 1 7.165 0.714 -1.391 0.00 0.00 +0.091 A ATOM 35 C LIG 1 8.101 0.218 -0.471 0.00 0.00 +0.015 A ATOM 36 C LIG 1 7.675 -0.475 0.662 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.311 -0.672 0.886 0.00 0.00 +0.016 A BRANCH 34 38 ATOM 38 C LIG 1 7.585 1.492 -2.605 0.00 0.00 +0.420 C ATOM 39 F LIG 1 8.937 1.511 -2.786 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.070 0.998 -3.763 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.208 2.799 -2.543 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 0.917 2.155 -0.264 0.00 0.00 -0.001 C ATOM 43 C LIG 1 1.548 2.599 -1.563 0.00 0.00 +0.004 C ATOM 44 C LIG 1 2.217 2.924 -0.258 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -1.073 -2.240 -3.845 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.190 -0.889 -3.160 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8