REMARK Name = BDB008726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.178 -0.965 -0.430 0.00 0.00 +0.162 A ATOM 2 N LIG 1 1.061 -0.538 0.282 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.069 -1.491 0.134 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.677 -2.496 -0.595 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.091 -3.654 -0.927 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.162 -3.743 -0.463 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.838 -2.811 0.247 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.251 -1.641 0.553 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.953 -2.169 -0.934 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.771 -0.176 -1.230 0.00 0.00 -0.044 A ATOM 11 C LIG 1 4.591 -0.901 -1.029 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.441 -0.233 -0.614 0.00 0.00 +0.106 A ATOM 13 N LIG 1 3.410 1.103 -0.404 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.560 1.785 -0.601 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.749 1.200 -1.002 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.842 -1.363 -0.468 0.00 0.00 +0.009 C ATOM 17 C LIG 1 7.035 -0.871 -1.659 0.00 0.00 +0.032 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -1.926 -5.006 -0.763 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.078 -5.257 -0.445 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.210 -5.919 -1.459 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -1.828 -6.668 -1.576 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -1.939 -0.656 1.246 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.671 0.264 0.917 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.391 -0.733 1.466 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.768 -1.871 2.413 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.209 -0.786 0.166 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.023 0.394 -0.834 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.251 1.064 -0.193 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.694 -0.334 0.275 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.994 0.611 1.181 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.225 1.791 0.624 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.516 2.593 1.507 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.249 3.687 1.040 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.249 4.014 -0.323 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.480 3.239 -1.201 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.251 2.144 -0.732 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.024 5.208 -0.825 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.312 6.365 -0.730 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.393 5.099 -2.131 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.178 5.420 -0.131 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10